 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  0.198  0.302  0.302-  24 2.16  28 2.16  30 2.16
   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 2.16   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 2.16  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 2.16  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
  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
  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
  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
   0.19816687  0.30183313  0.30183313
   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
   1.90294195  2.89842060  2.89842060
   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   :      16156.75 KBytes
  max/ min on nodes  :       1379.41       1313.34


 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   154729. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       5460. kBytes
   fftplans  :       9381. kBytes
   grid      :      24648. kBytes
   one-center:        155. kBytes
   wavefun   :      85085. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 35   NGY = 35   NGZ = 35
  (NGX  =144   NGY  =144   NGZ  =144)
  gives a total of  42875 points

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


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


 Maximum index for non-local projection operator          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    0.0032: real time    0.0032


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


    POTLOK:  cpu time    0.3453: real time    0.3495
    SETDIJ:  cpu time    0.0282: real time    0.0283
     EDDAV:  cpu time   19.9649: real time   20.0771
 BZINTS: Fermi energy: 25.704767;453.000000 electrons
         Band energy:1751.995408;  BLOECHL correction: -0.054606
       DOS:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time   20.3417: real time   20.4582

 eigenvalue-minimisations  :  5616
 total energy-change (2. order) : 0.5527298E+04  (-0.2107650E+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  =    -29620.98704134
  -Hartree energ DENC   =    -23149.90314850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.13433294
  PAW double counting   =     44894.81802819   -47731.76596422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      1751.99540830
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      5527.29759743 eV

  energy without entropy =     5527.29759743  energy(sigma->0) =     5527.29759743


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




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


     EDDAV:  cpu time   18.6156: real time   18.7222
 BZINTS: Fermi energy: 11.462498;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.018555
       DOS:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time   18.6195: real time   18.7262

 eigenvalue-minimisations  :  5168
 total energy-change (2. order) :-0.4865431E+04  (-0.4521731E+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  =    -29620.98704134
  -Hartree energ DENC   =    -23149.90314850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.13433294
  PAW double counting   =     44894.81802819   -47731.76596422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3113.43604406
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       661.86614507 eV

  energy without entropy =      661.86614507  energy(sigma->0) =      661.86614507


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




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


     EDDAV:  cpu time   20.0265: real time   20.1380
 BZINTS: Fermi energy:  9.221849;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.093569
       DOS:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time   20.0301: real time   20.1415

 eigenvalue-minimisations  :  5696
 total energy-change (2. order) :-0.8966213E+03  (-0.8034536E+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  =    -29620.98704134
  -Hartree energ DENC   =    -23149.90314850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.13433294
  PAW double counting   =     44894.81802819   -47731.76596422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4010.05729710
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -234.75510797 eV

  energy without entropy =     -234.75510797  energy(sigma->0) =     -234.75510797


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




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


     EDDAV:  cpu time   21.2707: real time   21.3898
 BZINTS: Fermi energy:  9.032877;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.205631
       DOS:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time   21.2743: real time   21.3934

 eigenvalue-minimisations  :  6112
 total energy-change (2. order) :-0.8115479E+02  (-0.7928338E+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  =    -29620.98704134
  -Hartree energ DENC   =    -23149.90314850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.13433294
  PAW double counting   =     44894.81802819   -47731.76596422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4091.21208686
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -315.90989772 eV

  energy without entropy =     -315.90989772  energy(sigma->0) =     -315.90989772


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




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


     EDDAV:  cpu time   21.7049: real time   21.8291
 BZINTS: Fermi energy:  9.022711;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.208411
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.6714: real time    0.6743
    MIXING:  cpu time    0.0060: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   22.3858: real time   22.5130

 eigenvalue-minimisations  :  6264
 total energy-change (2. order) :-0.1932032E+01  (-0.1917624E+01)
 number of electron     452.9999928 magnetization      82.4300582
 augmentation part      110.9476135 magnetization      64.7143918

 Broyden mixing:
  rms(total) = 0.10169E+02    rms(broyden)= 0.10169E+02
  rms(prec ) = 0.11813E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.98704134
  -Hartree energ DENC   =    -23149.90314850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.13433294
  PAW double counting   =     44894.81802819   -47731.76596422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4093.14411894
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -317.84192981 eV

  energy without entropy =     -317.84192981  energy(sigma->0) =     -317.84192981


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




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


    POTLOK:  cpu time    0.3152: real time    0.3171
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time   20.6274: real time   20.7398
 BZINTS: Fermi energy:  5.229155;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.106617
       DOS:  cpu time    0.0035: real time    0.0036
    CHARGE:  cpu time    0.6667: real time    0.6695
    MIXING:  cpu time    0.0053: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time   21.6446: real time   21.7618

 eigenvalue-minimisations  :  5864
 total energy-change (2. order) :-0.1373045E+03  (-0.5631181E+02)
 number of electron     452.9999896 magnetization      71.9513513
 augmentation part      168.8104814 magnetization      63.2900634

 Broyden mixing:
  rms(total) = 0.15987E+02    rms(broyden)= 0.15987E+02
  rms(prec ) = 0.19151E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1366
  0.1366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.98704134
  -Hartree energ DENC   =    -21535.68540722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1650.73589349
  PAW double counting   =     49693.35623347   -52318.67673351
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5996.89537885
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -455.14645189 eV

  energy without entropy =     -455.14645189  energy(sigma->0) =     -455.14645189


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




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


    POTLOK:  cpu time    0.2832: real time    0.2859
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time   21.1526: real time   21.2668
 BZINTS: Fermi energy:  5.971944;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.224553
       DOS:  cpu time    0.0037: real time    0.0037
    CHARGE:  cpu time    0.6659: real time    0.6689
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time   22.1380: real time   22.2580

 eigenvalue-minimisations  :  6080
 total energy-change (2. order) : 0.1685620E+03  (-0.2660934E+02)
 number of electron     452.9999923 magnetization      48.7029713
 augmentation part      143.3209125 magnetization      44.7341444

 Broyden mixing:
  rms(total) = 0.59045E+01    rms(broyden)= 0.59023E+01
  rms(prec ) = 0.68016E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5970
  0.5970  0.5970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.98704134
  -Hartree energ DENC   =    -22456.93812254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1669.28011385
  PAW double counting   =     53033.30790080   -55853.32013285
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4730.93317698
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -286.58447699 eV

  energy without entropy =     -286.58447699  energy(sigma->0) =     -286.58447699


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




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


    POTLOK:  cpu time    0.2671: real time    0.2688
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time   22.2941: real time   22.4176
 BZINTS: Fermi energy:  6.771758;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.319955
       DOS:  cpu time    0.0037: real time    0.0037
    CHARGE:  cpu time    0.6642: real time    0.6675
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time   23.2608: real time   23.3894

 eigenvalue-minimisations  :  6516
 total energy-change (2. order) :-0.2906713E+01  (-0.8396300E+01)
 number of electron     452.9999951 magnetization      29.4045135
 augmentation part      130.6568125 magnetization      27.1647851

 Broyden mixing:
  rms(total) = 0.30634E+01    rms(broyden)= 0.30616E+01
  rms(prec ) = 0.34893E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7520
  1.1916  0.4569  0.6074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.98704134
  -Hartree energ DENC   =    -22780.42447587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1670.10514674
  PAW double counting   =     58347.50643164   -61201.70257389
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4376.99465922
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -289.49118988 eV

  energy without entropy =     -289.49118988  energy(sigma->0) =     -289.49118988


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




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


    POTLOK:  cpu time    0.2721: real time    0.2737
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time   21.8921: real time   22.0142
 BZINTS: Fermi energy:  6.935933;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.005844
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.6832: real time    0.6868
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time   22.8837: real time   23.0111

 eigenvalue-minimisations  :  6376
 total energy-change (2. order) :-0.2977676E+02  (-0.7922748E+01)
 number of electron     452.9999865 magnetization      17.5269997
 augmentation part      127.9439463 magnetization      14.0520400

 Broyden mixing:
  rms(total) = 0.69047E+01    rms(broyden)= 0.69031E+01
  rms(prec ) = 0.98805E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6672
  1.4326  0.5072  0.5072  0.2219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.98704134
  -Hartree energ DENC   =    -22764.72781574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1665.68327374
  PAW double counting   =     61913.70980063   -64758.96017076
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4426.99197579
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.26794720 eV

  energy without entropy =     -319.26794720  energy(sigma->0) =     -319.26794720


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




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


    POTLOK:  cpu time    0.2755: real time    0.2772
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time   20.9225: real time   21.0398
 BZINTS: Fermi energy:  6.747226;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.239034
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.6878: real time    0.6913
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time   21.9216: real time   22.0443

 eigenvalue-minimisations  :  6040
 total energy-change (2. order) : 0.1997409E+02  (-0.3185752E+01)
 number of electron     452.9999932 magnetization      14.1540251
 augmentation part      133.3786884 magnetization      12.1830875

 Broyden mixing:
  rms(total) = 0.24451E+01    rms(broyden)= 0.24431E+01
  rms(prec ) = 0.34371E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6693
  1.5936  0.6618  0.4657  0.4657  0.1595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.98704134
  -Hartree energ DENC   =    -22730.90932485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.37948400
  PAW double counting   =     64102.56851322   -66944.07385434
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4442.27761906
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.29386030 eV

  energy without entropy =     -299.29386030  energy(sigma->0) =     -299.29386030


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




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


    POTLOK:  cpu time    0.2678: real time    0.2694
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time   21.9212: real time   22.0451
 BZINTS: Fermi energy:  6.721462;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.143719
       DOS:  cpu time    0.0035: real time    0.0036
    CHARGE:  cpu time    0.6746: real time    0.6778
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time   22.9000: real time   23.0289

 eigenvalue-minimisations  :  6432
 total energy-change (2. order) :-0.1374307E+01  (-0.1899156E+01)
 number of electron     452.9999936 magnetization      10.5857940
 augmentation part      132.8252259 magnetization       9.2595022

 Broyden mixing:
  rms(total) = 0.24107E+01    rms(broyden)= 0.24086E+01
  rms(prec ) = 0.33077E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6212
  1.6646  0.7706  0.4758  0.4758  0.1886  0.1519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.98704134
  -Hartree energ DENC   =    -22749.73067224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.36231901
  PAW double counting   =     64368.61344404   -67212.42249141
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4422.50970709
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.66816696 eV

  energy without entropy =     -300.66816696  energy(sigma->0) =     -300.66816696


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




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


    POTLOK:  cpu time    0.3084: real time    0.3103
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time   20.3700: real time   20.4808
 BZINTS: Fermi energy:  6.921875;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.491606
       DOS:  cpu time    0.0036: real time    0.0036
    CHARGE:  cpu time    0.7070: real time    0.7105
    MIXING:  cpu time    0.0087: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time   21.4245: real time   21.5408

 eigenvalue-minimisations  :  5829
 total energy-change (2. order) : 0.1757901E+01  (-0.7908141E+00)
 number of electron     452.9999941 magnetization       9.3930539
 augmentation part      132.4092243 magnetization       7.8587036

 Broyden mixing:
  rms(total) = 0.92212E+00    rms(broyden)= 0.92085E+00
  rms(prec ) = 0.11764E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6320
  1.4838  1.0935  0.5030  0.5030  0.5067  0.1832  0.1511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.98704134
  -Hartree energ DENC   =    -22774.80860229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.69222471
  PAW double counting   =     64321.71429775   -67168.39039129
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4393.13673580
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -298.91026620 eV

  energy without entropy =     -298.91026620  energy(sigma->0) =     -298.91026620


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




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


    POTLOK:  cpu time    0.3216: real time    0.3237
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time   21.0446: real time   21.1720
 BZINTS: Fermi energy:  6.903939;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.403569
       DOS:  cpu time    0.0035: real time    0.0036
    CHARGE:  cpu time    0.7032: real time    0.7075
    MIXING:  cpu time    0.0090: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time   22.1084: real time   22.2423

 eigenvalue-minimisations  :  6128
 total energy-change (2. order) :-0.4020710E+00  (-0.4136732E+00)
 number of electron     452.9999933 magnetization       7.1555092
 augmentation part      132.2910898 magnetization       5.7383147

 Broyden mixing:
  rms(total) = 0.10075E+01    rms(broyden)= 0.10070E+01
  rms(prec ) = 0.13603E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6542
  1.5512  1.5512  0.5958  0.5091  0.5091  0.2086  0.1544  0.1544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.98704134
  -Hartree energ DENC   =    -22779.72337119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.78909019
  PAW double counting   =     64125.44952840   -66972.12199457
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4388.72453081
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.31233725 eV

  energy without entropy =     -299.31233725  energy(sigma->0) =     -299.31233725


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




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


    POTLOK:  cpu time    0.3078: real time    0.3108
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time   20.6741: real time   20.7882
 BZINTS: Fermi energy:  6.936438;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.502495
       DOS:  cpu time    0.0035: real time    0.0036
    CHARGE:  cpu time    0.6947: real time    0.6981
    MIXING:  cpu time    0.0089: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time   21.7158: real time   21.8365

 eigenvalue-minimisations  :  5976
 total energy-change (2. order) :-0.5988317E-01  (-0.2564373E+00)
 number of electron     452.9999941 magnetization       5.9704658
 augmentation part      132.3431560 magnetization       4.8109250

 Broyden mixing:
  rms(total) = 0.58425E+00    rms(broyden)= 0.58380E+00
  rms(prec ) = 0.78616E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6555
  1.6438  1.6438  0.5859  0.5859  0.4715  0.4715  0.1758  0.1758  0.1451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.98704134
  -Hartree energ DENC   =    -22787.35281562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.04797728
  PAW double counting   =     63674.95125767   -66521.00434251
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4382.03323796
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.37222042 eV

  energy without entropy =     -299.37222042  energy(sigma->0) =     -299.37222042


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




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


    POTLOK:  cpu time    0.3111: real time    0.3131
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time   20.4906: real time   20.6011
 BZINTS: Fermi energy:  6.940718;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.466629
       DOS:  cpu time    0.0034: real time    0.0035
    CHARGE:  cpu time    0.6986: real time    0.7019
    MIXING:  cpu time    0.0093: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time   21.5398: real time   21.6559

 eigenvalue-minimisations  :  5904
 total energy-change (2. order) :-0.4951038E-01  (-0.9986883E-01)
 number of electron     452.9999938 magnetization       3.3384295
 augmentation part      132.3054739 magnetization       2.1993578

 Broyden mixing:
  rms(total) = 0.53753E+00    rms(broyden)= 0.53717E+00
  rms(prec ) = 0.73709E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7001
  1.8349  1.8349  0.9617  0.7072  0.4903  0.4903  0.1974  0.1485  0.1676  0.1676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.98704134
  -Hartree energ DENC   =    -22792.53645996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.20838814
  PAW double counting   =     63557.01908933   -66402.86979633
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4377.26189271
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.42173080 eV

  energy without entropy =     -299.42173080  energy(sigma->0) =     -299.42173080


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




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


    POTLOK:  cpu time    0.3202: real time    0.3221
    SETDIJ:  cpu time    0.0274: real time    0.0275
     EDDAV:  cpu time   20.3892: real time   20.5066
 BZINTS: Fermi energy:  6.975606;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.512655
       DOS:  cpu time    0.0033: real time    0.0033
    CHARGE:  cpu time    0.6989: real time    0.7025
    MIXING:  cpu time    0.0091: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time   21.4481: real time   21.5712

 eigenvalue-minimisations  :  5848
 total energy-change (2. order) : 0.3866208E-01  (-0.4963816E-01)
 number of electron     452.9999938 magnetization       2.3587670
 augmentation part      132.0954502 magnetization       1.6300366

 Broyden mixing:
  rms(total) = 0.18560E+00    rms(broyden)= 0.18535E+00
  rms(prec ) = 0.22842E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7213
  2.2700  1.5128  1.1154  0.8138  0.5604  0.4921  0.4921  0.1989  0.1466  0.1660
  0.1660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.98704134
  -Hartree energ DENC   =    -22806.40240265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.60411173
  PAW double counting   =     63429.80862953   -66275.30186107
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4364.11048699
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.38306872 eV

  energy without entropy =     -299.38306872  energy(sigma->0) =     -299.38306872


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




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


    POTLOK:  cpu time    0.3080: real time    0.3112
    SETDIJ:  cpu time    0.0271: real time    0.0272
     EDDAV:  cpu time   20.1487: real time   20.2610
 BZINTS: Fermi energy:  6.977993;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.520745
       DOS:  cpu time    0.0034: real time    0.0035
    CHARGE:  cpu time    0.6932: real time    0.6965
    MIXING:  cpu time    0.0096: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time   21.1899: real time   21.3089

 eigenvalue-minimisations  :  5768
 total energy-change (2. order) :-0.1850918E-01  (-0.8542899E-02)
 number of electron     452.9999938 magnetization       2.1131366
 augmentation part      132.0887161 magnetization       1.5387362

 Broyden mixing:
  rms(total) = 0.10498E+00    rms(broyden)= 0.10488E+00
  rms(prec ) = 0.12835E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7421
  2.4876  1.2218  1.2218  1.0286  0.6429  0.6429  0.4914  0.4914  0.1968  0.1470
  0.1668  0.1668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.98704134
  -Hartree energ DENC   =    -22807.92500963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.58809360
  PAW double counting   =     63496.45755178   -66341.11595585
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4363.42519852
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.40157790 eV

  energy without entropy =     -299.40157790  energy(sigma->0) =     -299.40157790


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




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


    POTLOK:  cpu time    0.3091: real time    0.3110
    SETDIJ:  cpu time    0.0267: real time    0.0267
     EDDAV:  cpu time   20.8625: real time   20.9776
 BZINTS: Fermi energy:  6.978848;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526524
       DOS:  cpu time    0.0036: real time    0.0036
    CHARGE:  cpu time    0.7076: real time    0.7110
    MIXING:  cpu time    0.0105: real time    0.0106
    --------------------------------------------
      LOOP:  cpu time   21.9199: real time   22.0405

 eigenvalue-minimisations  :  6072
 total energy-change (2. order) :-0.8534067E-02  (-0.1477384E-02)
 number of electron     452.9999938 magnetization       1.8398101
 augmentation part      132.0765000 magnetization       1.3397972

 Broyden mixing:
  rms(total) = 0.84691E-01    rms(broyden)= 0.84625E-01
  rms(prec ) = 0.96229E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7886
  2.6758  1.3823  1.3823  1.1374  0.7669  0.7669  0.4875  0.4875  0.4878  0.1971
  0.1667  0.1667  0.1469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.98704134
  -Hartree energ DENC   =    -22807.88241712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.55289556
  PAW double counting   =     63513.57979577   -66357.89483504
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4363.78449186
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.41011197 eV

  energy without entropy =     -299.41011197  energy(sigma->0) =     -299.41011197


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




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


    POTLOK:  cpu time    0.3071: real time    0.3093
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time   22.1623: real time   22.2857
 BZINTS: Fermi energy:  6.979835;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.530365
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.7114: real time    0.7151
    MIXING:  cpu time    0.0116: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time   23.2224: real time   23.3519

 eigenvalue-minimisations  :  6544
 total energy-change (2. order) :-0.7033335E-02  (-0.4027524E-03)
 number of electron     452.9999938 magnetization       1.5142873
 augmentation part      132.0678548 magnetization       1.0766846

 Broyden mixing:
  rms(total) = 0.66930E-01    rms(broyden)= 0.66869E-01
  rms(prec ) = 0.76618E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8538
  3.0208  1.6580  1.6580  0.9533  0.9533  0.9311  0.5574  0.5574  0.4935  0.4935
  0.1971  0.1667  0.1667  0.1469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.98704134
  -Hartree energ DENC   =    -22808.05597612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53536969
  PAW double counting   =     63506.66342883   -66350.65022202
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4363.92868641
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.41714530 eV

  energy without entropy =     -299.41714530  energy(sigma->0) =     -299.41714530


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




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


    POTLOK:  cpu time    0.3163: real time    0.3183
    SETDIJ:  cpu time    0.0274: real time    0.0275
     EDDAV:  cpu time   22.1677: real time   22.2912
 BZINTS: Fermi energy:  6.982590;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.533734
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.7102: real time    0.7138
    MIXING:  cpu time    0.0111: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time   23.2360: real time   23.3654

 eigenvalue-minimisations  :  6544
 total energy-change (2. order) :-0.5707986E-02  (-0.2260826E-03)
 number of electron     452.9999938 magnetization       1.1243618
 augmentation part      132.0431704 magnetization       0.7629111

 Broyden mixing:
  rms(total) = 0.45765E-01    rms(broyden)= 0.45665E-01
  rms(prec ) = 0.51591E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9449
  3.7186  1.7662  1.7662  1.4369  0.9888  0.9888  0.6603  0.6603  0.4906  0.4906
  0.5292  0.1971  0.1469  0.1667  0.1667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.98704134
  -Hartree energ DENC   =    -22808.87236423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54363848
  PAW double counting   =     63470.12202451   -66313.88551617
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4363.34957660
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.42285329 eV

  energy without entropy =     -299.42285329  energy(sigma->0) =     -299.42285329


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




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


    POTLOK:  cpu time    0.3126: real time    0.3145
    SETDIJ:  cpu time    0.0269: real time    0.0271
     EDDAV:  cpu time   22.7874: real time   22.9168
 BZINTS: Fermi energy:  6.986129;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.536540
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.7057: real time    0.7094
    MIXING:  cpu time    0.0113: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time   23.8474: real time   23.9825

 eigenvalue-minimisations  :  6776
 total energy-change (2. order) :-0.4698153E-02  (-0.2949422E-03)
 number of electron     452.9999938 magnetization       0.8176282
 augmentation part      132.0063759 magnetization       0.5391997

 Broyden mixing:
  rms(total) = 0.26582E-01    rms(broyden)= 0.26377E-01
  rms(prec ) = 0.29474E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0157
  4.2251  2.0775  2.0775  1.3360  1.3360  0.8562  0.8562  0.4909  0.4909  0.6682
  0.6213  0.5384  0.1971  0.1469  0.1667  0.1667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.98704134
  -Hartree energ DENC   =    -22809.88301579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.56368450
  PAW double counting   =     63426.67161092   -66270.36895320
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.42981859
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.42755144 eV

  energy without entropy =     -299.42755144  energy(sigma->0) =     -299.42755144


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




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


    POTLOK:  cpu time    0.2971: real time    0.2988
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time   23.2636: real time   23.3933
 BZINTS: Fermi energy:  6.986897;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.538188
       DOS:  cpu time    0.0035: real time    0.0036
    CHARGE:  cpu time    0.6936: real time    0.6968
    MIXING:  cpu time    0.0104: real time    0.0105
    --------------------------------------------
      LOOP:  cpu time   24.2947: real time   24.4295

 eigenvalue-minimisations  :  6928
 total energy-change (2. order) :-0.2865848E-02  (-0.2064213E-03)
 number of electron     452.9999938 magnetization       0.6479703
 augmentation part      131.9977582 magnetization       0.4328069

 Broyden mixing:
  rms(total) = 0.18995E-01    rms(broyden)= 0.18783E-01
  rms(prec ) = 0.21744E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0289
  4.7827  2.1241  2.1241  1.3219  1.3219  0.8851  0.8851  0.6964  0.4908  0.4908
  0.5831  0.5831  0.5247  0.1971  0.1469  0.1667  0.1667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.98704134
  -Hartree energ DENC   =    -22809.94363522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.56052243
  PAW double counting   =     63415.56843939   -66259.30098295
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.33370165
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.43041729 eV

  energy without entropy =     -299.43041729  energy(sigma->0) =     -299.43041729


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




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


    POTLOK:  cpu time    0.3090: real time    0.3115
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time   22.8620: real time   22.9917
 BZINTS: Fermi energy:  6.987122;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.538954
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.7062: real time    0.7101
    MIXING:  cpu time    0.0115: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time   23.9186: real time   24.0549

 eigenvalue-minimisations  :  6760
 total energy-change (2. order) :-0.1451824E-02  (-0.8830008E-04)
 number of electron     452.9999938 magnetization       0.3839863
 augmentation part      131.9971848 magnetization       0.2118857

 Broyden mixing:
  rms(total) = 0.14788E-01    rms(broyden)= 0.14664E-01
  rms(prec ) = 0.16546E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1415
  5.9872  2.3605  2.3605  1.3239  1.3239  1.0389  1.0389  0.8947  0.7064  0.7064
  0.4909  0.4909  0.6122  0.5349  0.1971  0.1469  0.1667  0.1667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.98704134
  -Hartree energ DENC   =    -22809.92950159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.55751935
  PAW double counting   =     63408.33728949   -66252.07406714
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.34204995
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.43186911 eV

  energy without entropy =     -299.43186911  energy(sigma->0) =     -299.43186911


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




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


    POTLOK:  cpu time    0.2955: real time    0.2973
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time   21.1643: real time   21.2842
 BZINTS: Fermi energy:  6.987247;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.539617
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.7053: real time    0.7090
    MIXING:  cpu time    0.0127: real time    0.0127
    --------------------------------------------
      LOOP:  cpu time   22.2077: real time   22.3333

 eigenvalue-minimisations  :  6184
 total energy-change (2. order) :-0.1215094E-02  (-0.1148983E-03)
 number of electron     452.9999938 magnetization       0.2107111
 augmentation part      131.9943660 magnetization       0.1104680

 Broyden mixing:
  rms(total) = 0.88178E-02    rms(broyden)= 0.84735E-02
  rms(prec ) = 0.89830E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2179
  7.3628  2.4780  2.4780  1.4924  1.4924  1.0499  0.9693  0.9693  0.7194  0.7194
  0.4908  0.4908  0.6336  0.5852  0.5319  0.1971  0.1469  0.1667  0.1667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.98704134
  -Hartree energ DENC   =    -22809.84152627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.55181405
  PAW double counting   =     63405.13544969   -66248.90942334
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.38833906
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.43308421 eV

  energy without entropy =     -299.43308421  energy(sigma->0) =     -299.43308421


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




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


    POTLOK:  cpu time    0.3122: real time    0.3142
    SETDIJ:  cpu time    0.0272: real time    0.0273
     EDDAV:  cpu time   23.1405: real time   23.2704
 BZINTS: Fermi energy:  6.987268;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.539842
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.6964: real time    0.6999
    MIXING:  cpu time    0.0125: real time    0.0126
    --------------------------------------------
      LOOP:  cpu time   24.1923: real time   24.3278

 eigenvalue-minimisations  :  6896
 total energy-change (2. order) :-0.5384555E-03  (-0.8092251E-04)
 number of electron     452.9999938 magnetization       0.0848831
 augmentation part      131.9935072 magnetization       0.0289328

 Broyden mixing:
  rms(total) = 0.57927E-02    rms(broyden)= 0.54992E-02
  rms(prec ) = 0.59800E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2735
  8.4010  2.6397  2.6397  1.5777  1.5777  1.0455  1.0455  0.9557  0.1469  0.1667
  0.1667  0.1971  0.7706  0.7706  0.4909  0.4909  0.6896  0.5896  0.5896  0.5177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.98704134
  -Hartree energ DENC   =    -22809.77854919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54788436
  PAW double counting   =     63404.37584140   -66248.15998645
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.43775352
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.43362266 eV

  energy without entropy =     -299.43362266  energy(sigma->0) =     -299.43362266


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




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


    POTLOK:  cpu time    0.3013: real time    0.3031
    SETDIJ:  cpu time    0.0368: real time    0.0369
     EDDAV:  cpu time   22.0292: real time   22.1534
 BZINTS: Fermi energy:  6.987025;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.539902
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.7051: real time    0.7088
    MIXING:  cpu time    0.0120: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time   23.0878: real time   23.2178

 eigenvalue-minimisations  :  6496
 total energy-change (2. order) :-0.2093893E-03  (-0.3174843E-04)
 number of electron     452.9999938 magnetization       0.0430086
 augmentation part      131.9960224 magnetization       0.0200232

 Broyden mixing:
  rms(total) = 0.35484E-02    rms(broyden)= 0.32906E-02
  rms(prec ) = 0.37710E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2854
  8.7657  2.6639  2.6639  1.5791  1.5791  1.2848  1.0679  1.0679  0.7602  0.7602
  0.7130  0.7130  0.4909  0.4909  0.5936  0.5936  0.5282  0.1971  0.1469  0.1667
  0.1667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.98704134
  -Hartree energ DENC   =    -22809.66578023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54398420
  PAW double counting   =     63405.74725717   -66249.54063275
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.53760116
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.43383205 eV

  energy without entropy =     -299.43383205  energy(sigma->0) =     -299.43383205


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




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


    POTLOK:  cpu time    0.2969: real time    0.2989
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time   19.3342: real time   19.4385
 BZINTS: Fermi energy:  6.987055;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.539960
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.7132: real time    0.7167
    MIXING:  cpu time    0.0129: real time    0.0130
    --------------------------------------------
      LOOP:  cpu time   20.3871: real time   20.4972

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) :-0.1164077E-03  (-0.1127387E-04)
 number of electron     452.9999938 magnetization       0.0225620
 augmentation part      131.9961630 magnetization       0.0114451

 Broyden mixing:
  rms(total) = 0.23708E-02    rms(broyden)= 0.22858E-02
  rms(prec ) = 0.25084E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3000
  8.7884  2.7854  2.7854  1.6595  1.6595  1.3078  1.3078  1.0758  0.8860  0.8860
  0.1469  0.1667  0.1667  0.1971  0.7416  0.7416  0.4909  0.4909  0.6246  0.6246
  0.5497  0.5181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.98704134
  -Hartree energ DENC   =    -22809.65875258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54406887
  PAW double counting   =     63404.14082146   -66247.93575101
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.54327592
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.43394846 eV

  energy without entropy =     -299.43394846  energy(sigma->0) =     -299.43394846


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




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


    POTLOK:  cpu time    0.3167: real time    0.3187
    SETDIJ:  cpu time    0.0271: real time    0.0272
     EDDAV:  cpu time   14.8644: real time   14.9471
 BZINTS: Fermi energy:  6.987058;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.539995
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.7114: real time    0.7152
    MIXING:  cpu time    0.0146: real time    0.0147
    --------------------------------------------
      LOOP:  cpu time   15.9375: real time   16.0262

 eigenvalue-minimisations  :  3848
 total energy-change (2. order) :-0.4614055E-04  (-0.1482838E-05)
 number of electron     452.9999938 magnetization       0.0114647
 augmentation part      131.9965108 magnetization       0.0058386

 Broyden mixing:
  rms(total) = 0.10692E-02    rms(broyden)= 0.10280E-02
  rms(prec ) = 0.11388E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3024
  8.9500  2.8391  2.8391  1.7321  1.7321  1.4134  1.4134  0.9344  0.9344  0.9461
  0.1469  0.1667  0.1667  0.1971  0.7687  0.7687  0.4909  0.4909  0.6788  0.6788
  0.5918  0.5577  0.5185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.98704134
  -Hartree energ DENC   =    -22809.65374120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54416668
  PAW double counting   =     63403.68371290   -66247.47949540
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.54757830
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.43399460 eV

  energy without entropy =     -299.43399460  energy(sigma->0) =     -299.43399460


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




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


    POTLOK:  cpu time    0.3177: real time    0.3198
    SETDIJ:  cpu time    0.0271: real time    0.0273
     EDDAV:  cpu time   12.1575: real time   12.2238
 BZINTS: Fermi energy:  6.987082;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.540000
       DOS:  cpu time    0.0033: real time    0.0033
    CHARGE:  cpu time    0.7163: real time    0.7202
    MIXING:  cpu time    0.0152: real time    0.0153
    --------------------------------------------
      LOOP:  cpu time   13.2372: real time   13.3097

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.1243862E-04  (-0.4874545E-06)
 number of electron     452.9999938 magnetization       0.0070664
 augmentation part      131.9964128 magnetization       0.0043308

 Broyden mixing:
  rms(total) = 0.71487E-03    rms(broyden)= 0.69922E-03
  rms(prec ) = 0.75810E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2975
  8.9789  2.9282  2.9282  1.7674  1.7674  1.4293  1.4293  1.0514  1.0514  0.1469
  0.1667  0.1667  0.1971  0.8422  0.8422  0.7640  0.7640  0.4909  0.4909  0.6440
  0.6440  0.6090  0.5355  0.5048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.98704134
  -Hartree energ DENC   =    -22809.65828374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54442283
  PAW double counting   =     63402.99607249   -66246.79354008
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.54161926
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.43400704 eV

  energy without entropy =     -299.43400704  energy(sigma->0) =     -299.43400704


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




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


    POTLOK:  cpu time    0.3180: real time    0.3201
    SETDIJ:  cpu time    0.0271: real time    0.0272
     EDDAV:  cpu time   12.0904: real time   12.1592
 BZINTS: Fermi energy:  6.987073;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.539999
       DOS:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time   12.4390: real time   12.5100

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) :-0.9216965E-06  (-0.2012706E-06)
 number of electron     452.9999938 magnetization       0.0070664
 augmentation part      131.9964128 magnetization       0.0043308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.98704134
  -Hartree energ DENC   =    -22809.65279140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54438224
  PAW double counting   =     63402.75216947   -66246.55098151
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.54572748
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.43400796 eV

  energy without entropy =     -299.43400796  energy(sigma->0) =     -299.43400796


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




 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 -74.4869       2 -74.3616       3 -74.4869       4 -74.4869       5 -74.3616
       6 -74.3616       7 -74.4142       8 -66.6022       9 -66.5652      10 -66.5751
      11 -66.5517      12 -66.5160      13 -66.5652      14 -66.6022      15 -66.5652
      16 -66.5751      17 -66.6022      18 -66.6022      19 -66.5160      20 -66.6022
      21 -66.6022      22 -66.5751      23 -66.5160      24 -85.5281      25 -85.6138
      26 -85.1002      27 -85.6138      28 -85.5281      29 -85.6138      30 -85.5281
      31 -85.0884      32 -85.4122      33 -85.6134      34 -85.4122      35 -85.5789
      36 -85.5286      37 -85.1577      38 -85.4164      39 -85.6134      40 -85.5286
      41 -85.5789      42 -85.4122      43 -85.1577      44 -85.4164      45 -85.6134
      46 -85.4122      47 -85.6134      48 -85.4122      49 -85.4164      50 -85.5286
      51 -85.4122      52 -85.1577      53 -85.5789      54 -85.6134      55 -85.6134
 
 
 
 E-fermi :   6.9871     XC(G=0): -10.6661     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6663      1.00000
      2     -51.6658      1.00000
      3     -51.6658      1.00000
      4     -51.6649      1.00000
      5     -51.6649      1.00000
      6     -51.6644      1.00000
      7     -51.6284      1.00000
      8     -51.6280      1.00000
      9     -51.6280      1.00000
     10     -51.6254      1.00000
     11     -51.6254      1.00000
     12     -51.6250      1.00000
     13     -51.6213      1.00000
     14     -51.6175      1.00000
     15     -51.6175      1.00000
     16     -51.6073      1.00000
     17     -51.6073      1.00000
     18     -51.6068      1.00000
     19     -51.6059      1.00000
     20     -51.6034      1.00000
     21     -51.6034      1.00000
     22     -51.5998      1.00000
     23     -51.5998      1.00000
     24     -51.5984      1.00000
     25     -51.5929      1.00000
     26     -51.5926      1.00000
     27     -51.5926      1.00000
     28     -51.5917      1.00000
     29     -51.5917      1.00000
     30     -51.5915      1.00000
     31     -51.5868      1.00000
     32     -51.5863      1.00000
     33     -51.5863      1.00000
     34     -51.5738      1.00000
     35     -51.5738      1.00000
     36     -51.5738      1.00000
     37     -51.5733      1.00000
     38     -51.5733      1.00000
     39     -51.5683      1.00000
     40     -51.5536      1.00000
     41     -51.5532      1.00000
     42     -51.5532      1.00000
     43     -51.5531      1.00000
     44     -51.5530      1.00000
     45     -51.5530      1.00000
     46     -51.4821      1.00000
     47     -51.4821      1.00000
     48     -51.4821      1.00000
     49      -8.7824      1.00000
     50      -7.9534      1.00000
     51      -7.9396      1.00000
     52      -7.9396      1.00000
     53      -7.8722      1.00000
     54      -7.8722      1.00000
     55      -7.7747      1.00000
     56      -7.1844      1.00000
     57      -6.9736      1.00000
     58      -6.9604      1.00000
     59      -6.9604      1.00000
     60      -6.8360      1.00000
     61      -6.8360      1.00000
     62      -6.7996      1.00000
     63      -6.7996      1.00000
     64      -6.7647      1.00000
     65      -6.7331      1.00000
     66      -6.7331      1.00000
     67      -6.5866      1.00000
     68      -6.5309      1.00000
     69      -6.5309      1.00000
     70      -6.4386      1.00000
     71      -6.3342      1.00000
     72      -6.3342      1.00000
     73      -6.2182      1.00000
     74      -6.2182      1.00000
     75      -6.1748      1.00000
     76      -6.1164      1.00000
     77      -5.9904      1.00000
     78      -5.8873      1.00000
     79      -5.8873      1.00000
     80      -5.7635      1.00000
     81      -1.5808      1.00000
     82      -0.8103      1.00000
     83      -0.3305      1.00000
     84      -0.2409      1.00000
     85      -0.2409      1.00000
     86      -0.0104      1.00000
     87      -0.0104      1.00000
     88       0.0718      1.00000
     89       0.1653      1.00000
     90       0.1653      1.00000
     91       0.4199      1.00000
     92       0.4199      1.00000
     93       0.4917      1.00000
     94       0.5550      1.00000
     95       0.5550      1.00000
     96       0.7776      1.00000
     97       0.9699      1.00000
     98       0.9699      1.00000
     99       1.0296      1.00000
    100       1.0296      1.00000
    101       1.0525      1.00000
    102       1.1329      1.00000
    103       1.1804      1.00000
    104       1.1804      1.00000
    105       1.4158      1.00000
    106       1.7143      1.00000
    107       1.7143      1.00000
    108       1.7679      1.00000
    109       1.8209      1.00000
    110       1.8209      1.00000
    111       1.8767      1.00000
    112       1.9155      1.00000
    113       1.9342      1.00000
    114       1.9342      1.00000
    115       1.9383      1.00000
    116       1.9498      1.00000
    117       1.9498      1.00000
    118       1.9920      1.00000
    119       1.9920      1.00000
    120       2.0142      1.00000
    121       2.0594      1.00000
    122       2.0594      1.00000
    123       2.0819      1.00000
    124       2.0919      1.00000
    125       2.0919      1.00000
    126       2.1794      1.00000
    127       2.2489      1.00000
    128       2.2680      1.00000
    129       2.2680      1.00000
    130       2.3650      1.00000
    131       2.3650      1.00000
    132       2.4902      1.00000
    133       2.4902      1.00000
    134       2.5102      1.00000
    135       2.5102      1.00000
    136       2.7039      1.00000
    137       2.8715      1.00000
    138       2.8743      1.00000
    139       2.8743      1.00000
    140       2.9418      1.00000
    141       2.9709      1.00000
    142       2.9709      1.00000
    143       3.0064      1.00000
    144       3.0113      1.00000
    145       3.0184      1.00000
    146       3.0184      1.00000
    147       3.0342      1.00000
    148       3.0342      1.00000
    149       3.0743      1.00000
    150       3.0743      1.00000
    151       3.2152      1.00000
    152       3.2276      1.00000
    153       3.2276      1.00000
    154       3.2334      1.00000
    155       3.4491      1.00000
    156       3.4491      1.00000
    157       3.6014      1.00000
    158       3.6188      1.00000
    159       3.9057      1.00000
    160       3.9502      1.00000
    161       3.9502      1.00000
    162       4.0716      1.00000
    163       4.0716      1.00000
    164       4.1863      1.00000
    165       4.2045      1.00000
    166       4.2045      1.00000
    167       4.2330      1.00000
    168       4.4478      1.00000
    169       4.4748      1.00000
    170       4.4748      1.00000
    171       4.6519      1.00000
    172       4.7388      1.00000
    173       4.7388      1.00000
    174       4.7850      1.00000
    175       4.7850      1.00000
    176       4.8712      1.00000
    177       5.1107      1.00000
    178       5.1107      1.00000
    179       5.1592      1.00000
    180       5.1592      1.00000
    181       5.1985      1.00000
    182       5.3102      1.00000
    183       5.3102      1.00000
    184       5.3330      1.00000
    185       5.3542      1.00000
    186       5.5770      1.00000
    187       5.6019      1.00000
    188       5.6019      1.00000
    189       5.6207      1.00000
    190       5.6207      1.00000
    191       5.6267      1.00000
    192       5.6283      1.00000
    193       5.6350      1.00000
    194       5.6350      1.00000
    195       5.6494      1.00000
    196       5.6524      1.00000
    197       5.6524      1.00000
    198       5.6704      1.00000
    199       5.6704      1.00000
    200       5.6738      1.00000
    201       5.6893      1.00000
    202       5.7062      1.00000
    203       5.7062      1.00000
    204       5.7508      1.00000
    205       5.7508      1.00000
    206       5.7624      1.00000
    207       5.7712      1.00000
    208       5.7946      1.00000
    209       5.7946      1.00000
    210       5.8798      1.00000
    211       5.8798      1.00000
    212       5.9608      1.00000
    213       5.9869      1.00000
    214       5.9869      1.00000
    215       6.0836      1.00000
    216       6.1366      1.00000
    217       6.1366      1.00000
    218       6.1829      1.00000
    219       6.2488      1.00000
    220       6.2488      1.00000
    221       6.2893      1.00000
    222       6.3612      1.00000
    223       6.3667      1.00000
    224       6.3667      1.00000
    225       6.5470      1.18686
    226       6.5539      1.19738
    227       6.6012      1.19664
    228       6.6012      1.18303
    229       6.6177      0.82788
    230       6.6177      0.81413
    231       6.7065      0.53675
    232       6.7630      0.37762
    233       6.7630      0.28046
    234       6.9322      0.01979
    235       6.9322      0.01651
    236       6.9728      0.00095
    237       7.9721      0.00000
    238       7.9721      0.00000
    239       7.9808      0.00000
    240       8.0002      0.00000
    241       8.0002      0.00000
    242       8.0703      0.00000
    243       8.0985      0.00000
    244       8.1067      0.00000
    245       8.1067      0.00000
    246       8.1106      0.00000
    247       8.1814      0.00000
    248       8.1814      0.00000
    249       8.1959      0.00000
    250       8.1959      0.00000
    251       8.2243      0.00000
    252       8.3986      0.00000
    253       8.3986      0.00000
    254       8.4361      0.00000
    255       8.4620      0.00000
    256       8.4620      0.00000
    257       8.7219      0.00000
    258       8.9879      0.00000
    259       9.2258      0.00000
    260       9.2258      0.00000
    261       9.7894      0.00000
    262      10.8651      0.00000
    263      10.8651      0.00000
    264      10.8982      0.00000
    265      10.9876      0.00000
    266      11.0098      0.00000
    267      11.0098      0.00000
    268      11.2282      0.00000
    269      11.2282      0.00000
    270      11.3496      0.00000
    271      11.4538      0.00000
    272      11.4538      0.00000
    273      11.6811      0.00000
    274      11.6811      0.00000
    275      11.7639      0.00000
    276      11.8444      0.00000
    277      11.9964      0.00000
    278      12.1552      0.00000
    279      12.1552      0.00000
    280      12.3761      0.00000
    281      12.3761      0.00000
    282      12.4012      0.00000
    283      12.5382      0.00000
    284      12.6432      0.00000
    285      12.6432      0.00000
    286      12.7197      0.00000
    287      12.7979      0.00000
    288      12.7979      0.00000
    289      12.8883      0.00000
    290      12.9878      0.00000
    291      12.9878      0.00000
    292      13.0139      0.00000
    293      13.0139      0.00000
    294      13.0298      0.00000
    295      13.0501      0.00000
    296      13.0744      0.00000
    297      13.0744      0.00000
    298      13.1596      0.00000
    299      13.1596      0.00000
    300      13.2936      0.00000
    301      13.2936      0.00000
    302      13.3669      0.00000
    303      13.6072      0.00000
    304      13.6072      0.00000
    305      13.6531      0.00000
    306      13.7319      0.00000
    307      13.9181      0.00000
    308      13.9181      0.00000
    309      14.0085      0.00000
    310      14.0085      0.00000
    311      14.6505      0.00000
    312      14.6505      0.00000
    313      14.7300      0.00000
    314      14.7300      0.00000
    315      14.8456      0.00000
    316      14.8616      0.00000
    317      14.9425      0.00000
    318      14.9425      0.00000
    319      14.9744      0.00000
    320      15.0041      0.00000
    321      15.1253      0.00000
    322      15.2144      0.00000
    323      15.2275      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6663      1.00000
      2     -51.6658      1.00000
      3     -51.6658      1.00000
      4     -51.6649      1.00000
      5     -51.6649      1.00000
      6     -51.6644      1.00000
      7     -51.6284      1.00000
      8     -51.6280      1.00000
      9     -51.6280      1.00000
     10     -51.6255      1.00000
     11     -51.6254      1.00000
     12     -51.6250      1.00000
     13     -51.6212      1.00000
     14     -51.6176      1.00000
     15     -51.6175      1.00000
     16     -51.6073      1.00000
     17     -51.6073      1.00000
     18     -51.6068      1.00000
     19     -51.6058      1.00000
     20     -51.6034      1.00000
     21     -51.6034      1.00000
     22     -51.5998      1.00000
     23     -51.5998      1.00000
     24     -51.5984      1.00000
     25     -51.5928      1.00000
     26     -51.5927      1.00000
     27     -51.5926      1.00000
     28     -51.5917      1.00000
     29     -51.5917      1.00000
     30     -51.5915      1.00000
     31     -51.5869      1.00000
     32     -51.5863      1.00000
     33     -51.5863      1.00000
     34     -51.5738      1.00000
     35     -51.5738      1.00000
     36     -51.5738      1.00000
     37     -51.5733      1.00000
     38     -51.5733      1.00000
     39     -51.5683      1.00000
     40     -51.5536      1.00000
     41     -51.5532      1.00000
     42     -51.5532      1.00000
     43     -51.5530      1.00000
     44     -51.5530      1.00000
     45     -51.5530      1.00000
     46     -51.4821      1.00000
     47     -51.4821      1.00000
     48     -51.4821      1.00000
     49      -8.5525      1.00000
     50      -8.5164      1.00000
     51      -7.9126      1.00000
     52      -7.9112      1.00000
     53      -7.8318      1.00000
     54      -7.7954      1.00000
     55      -7.3743      1.00000
     56      -7.2791      1.00000
     57      -7.1894      1.00000
     58      -7.1245      1.00000
     59      -7.0684      1.00000
     60      -6.9685      1.00000
     61      -6.7578      1.00000
     62      -6.7232      1.00000
     63      -6.7107      1.00000
     64      -6.6592      1.00000
     65      -6.6548      1.00000
     66      -6.6217      1.00000
     67      -6.5682      1.00000
     68      -6.4698      1.00000
     69      -6.4562      1.00000
     70      -6.4038      1.00000
     71      -6.3569      1.00000
     72      -6.3284      1.00000
     73      -6.3042      1.00000
     74      -6.2948      1.00000
     75      -6.2519      1.00000
     76      -6.0372      1.00000
     77      -5.9655      1.00000
     78      -5.9118      1.00000
     79      -5.9114      1.00000
     80      -5.8174      1.00000
     81      -1.0546      1.00000
     82      -1.0026      1.00000
     83      -0.5539      1.00000
     84      -0.4134      1.00000
     85      -0.0274      1.00000
     86      -0.0072      1.00000
     87       0.1328      1.00000
     88       0.1694      1.00000
     89       0.2005      1.00000
     90       0.2186      1.00000
     91       0.2451      1.00000
     92       0.2743      1.00000
     93       0.3129      1.00000
     94       0.3253      1.00000
     95       0.5100      1.00000
     96       0.5608      1.00000
     97       0.6529      1.00000
     98       0.9775      1.00000
     99       1.1090      1.00000
    100       1.1720      1.00000
    101       1.1971      1.00000
    102       1.2142      1.00000
    103       1.3071      1.00000
    104       1.3602      1.00000
    105       1.3840      1.00000
    106       1.4510      1.00000
    107       1.4911      1.00000
    108       1.5104      1.00000
    109       1.5222      1.00000
    110       1.5305      1.00000
    111       1.7563      1.00000
    112       1.7767      1.00000
    113       1.7935      1.00000
    114       1.7979      1.00000
    115       1.8193      1.00000
    116       1.8315      1.00000
    117       1.8627      1.00000
    118       1.9032      1.00000
    119       1.9178      1.00000
    120       2.1477      1.00000
    121       2.2745      1.00000
    122       2.3069      1.00000
    123       2.3311      1.00000
    124       2.3411      1.00000
    125       2.3661      1.00000
    126       2.4339      1.00000
    127       2.4465      1.00000
    128       2.4814      1.00000
    129       2.5330      1.00000
    130       2.5419      1.00000
    131       2.5984      1.00000
    132       2.6060      1.00000
    133       2.6124      1.00000
    134       2.6167      1.00000
    135       2.6506      1.00000
    136       2.6687      1.00000
    137       2.6992      1.00000
    138       2.7744      1.00000
    139       2.8304      1.00000
    140       2.8562      1.00000
    141       2.9425      1.00000
    142       2.9530      1.00000
    143       2.9773      1.00000
    144       3.0207      1.00000
    145       3.0423      1.00000
    146       3.0906      1.00000
    147       3.1059      1.00000
    148       3.1332      1.00000
    149       3.1821      1.00000
    150       3.2018      1.00000
    151       3.2327      1.00000
    152       3.3199      1.00000
    153       3.3829      1.00000
    154       3.4213      1.00000
    155       3.4701      1.00000
    156       3.4787      1.00000
    157       3.5429      1.00000
    158       3.7581      1.00000
    159       3.8749      1.00000
    160       3.9084      1.00000
    161       3.9502      1.00000
    162       4.0115      1.00000
    163       4.0514      1.00000
    164       4.0821      1.00000
    165       4.0947      1.00000
    166       4.1232      1.00000
    167       4.1367      1.00000
    168       4.1579      1.00000
    169       4.2769      1.00000
    170       4.2907      1.00000
    171       4.3151      1.00000
    172       4.3756      1.00000
    173       4.7541      1.00000
    174       4.7617      1.00000
    175       4.9064      1.00000
    176       4.9161      1.00000
    177       5.1100      1.00000
    178       5.1447      1.00000
    179       5.2772      1.00000
    180       5.3233      1.00000
    181       5.3360      1.00000
    182       5.3580      1.00000
    183       5.3842      1.00000
    184       5.4059      1.00000
    185       5.4446      1.00000
    186       5.4483      1.00000
    187       5.4826      1.00000
    188       5.5103      1.00000
    189       5.5236      1.00000
    190       5.5280      1.00000
    191       5.5733      1.00000
    192       5.5909      1.00000
    193       5.6078      1.00000
    194       5.6105      1.00000
    195       5.6251      1.00000
    196       5.6467      1.00000
    197       5.6470      1.00000
    198       5.6580      1.00000
    199       5.6674      1.00000
    200       5.6674      1.00000
    201       5.6786      1.00000
    202       5.6869      1.00000
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    204       5.7173      1.00000
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    206       5.7486      1.00000
    207       5.7682      1.00000
    208       5.7694      1.00000
    209       5.8006      1.00000
    210       5.8080      1.00000
    211       5.8421      1.00000
    212       5.9371      1.00000
    213       5.9561      1.00000
    214       5.9831      1.00000
    215       5.9870      1.00000
    216       6.0939      1.00000
    217       6.1293      1.00000
    218       6.1441      1.00000
    219       6.1772      1.00000
    220       6.1877      1.00000
    221       6.2290      1.00000
    222       6.3039      1.00000
    223       6.3405      1.00000
    224       6.3543      1.00000
    225       6.7643      1.03659
    226       6.7749      0.95937
    227       6.8063      0.88535
    228       6.9131      0.52796
    229       7.1573      0.04608
    230       7.1593      0.04536
    231       7.1791      0.02381
    232       7.1953      0.01190
    233       7.3054     -0.00331
    234       7.3137     -0.00076
    235       7.3654     -0.00098
    236       7.3866     -0.00008
    237       7.4504      0.00000
    238       7.4917      0.00000
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    240       7.5912      0.00000
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    242       7.6391      0.00000
    243       7.6442      0.00000
    244       7.7249      0.00000
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    246       7.9271      0.00000
    247       7.9429      0.00000
    248       8.0299      0.00000
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    250       8.1184      0.00000
    251       8.1662      0.00000
    252       8.1954      0.00000
    253       8.2437      0.00000
    254       8.2499      0.00000
    255       8.3009      0.00000
    256       8.4081      0.00000
    257       9.4712      0.00000
    258       9.6502      0.00000
    259      10.0035      0.00000
    260      10.0689      0.00000
    261      10.1641      0.00000
    262      10.3018      0.00000
    263      10.3684      0.00000
    264      10.4402      0.00000
    265      10.4910      0.00000
    266      10.6737      0.00000
    267      11.1788      0.00000
    268      11.1832      0.00000
    269      11.2448      0.00000
    270      11.2615      0.00000
    271      11.4718      0.00000
    272      11.6028      0.00000
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    275      11.7741      0.00000
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    279      12.1688      0.00000
    280      12.1990      0.00000
    281      12.4564      0.00000
    282      12.5540      0.00000
    283      12.6416      0.00000
    284      12.7733      0.00000
    285      12.8097      0.00000
    286      12.8348      0.00000
    287      12.8483      0.00000
    288      12.8912      0.00000
    289      12.9125      0.00000
    290      12.9346      0.00000
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    292      13.0148      0.00000
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    294      13.0842      0.00000
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    296      13.2550      0.00000
    297      13.2651      0.00000
    298      13.2817      0.00000
    299      13.3369      0.00000
    300      13.3908      0.00000
    301      13.4773      0.00000
    302      13.5045      0.00000
    303      13.5597      0.00000
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    305      13.6517      0.00000
    306      13.8229      0.00000
    307      13.8353      0.00000
    308      13.9161      0.00000
    309      13.9429      0.00000
    310      13.9865      0.00000
    311      14.0212      0.00000
    312      14.1203      0.00000
    313      14.2220      0.00000
    314      14.2387      0.00000
    315      14.2923      0.00000
    316      14.3567      0.00000
    317      14.3942      0.00000
    318      14.4159      0.00000
    319      14.5986      0.00000
    320      14.6642      0.00000
    321      14.7156      0.00000
    322      14.7705      0.00000
    323      14.8580      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6663      1.00000
      2     -51.6659      1.00000
      3     -51.6658      1.00000
      4     -51.6648      1.00000
      5     -51.6648      1.00000
      6     -51.6644      1.00000
      7     -51.6284      1.00000
      8     -51.6280      1.00000
      9     -51.6280      1.00000
     10     -51.6255      1.00000
     11     -51.6254      1.00000
     12     -51.6250      1.00000
     13     -51.6212      1.00000
     14     -51.6176      1.00000
     15     -51.6175      1.00000
     16     -51.6073      1.00000
     17     -51.6073      1.00000
     18     -51.6068      1.00000
     19     -51.6059      1.00000
     20     -51.6034      1.00000
     21     -51.6034      1.00000
     22     -51.5998      1.00000
     23     -51.5998      1.00000
     24     -51.5984      1.00000
     25     -51.5928      1.00000
     26     -51.5926      1.00000
     27     -51.5926      1.00000
     28     -51.5917      1.00000
     29     -51.5917      1.00000
     30     -51.5915      1.00000
     31     -51.5869      1.00000
     32     -51.5863      1.00000
     33     -51.5863      1.00000
     34     -51.5738      1.00000
     35     -51.5738      1.00000
     36     -51.5738      1.00000
     37     -51.5733      1.00000
     38     -51.5733      1.00000
     39     -51.5683      1.00000
     40     -51.5537      1.00000
     41     -51.5532      1.00000
     42     -51.5532      1.00000
     43     -51.5530      1.00000
     44     -51.5530      1.00000
     45     -51.5530      1.00000
     46     -51.4821      1.00000
     47     -51.4821      1.00000
     48     -51.4821      1.00000
     49      -8.3525      1.00000
     50      -8.3361      1.00000
     51      -8.3226      1.00000
     52      -8.2738      1.00000
     53      -7.5871      1.00000
     54      -7.5419      1.00000
     55      -7.5274      1.00000
     56      -7.4244      1.00000
     57      -7.1321      1.00000
     58      -7.1127      1.00000
     59      -7.0730      1.00000
     60      -6.9188      1.00000
     61      -6.6889      1.00000
     62      -6.6877      1.00000
     63      -6.6165      1.00000
     64      -6.6072      1.00000
     65      -6.6031      1.00000
     66      -6.5725      1.00000
     67      -6.5370      1.00000
     68      -6.5348      1.00000
     69      -6.4706      1.00000
     70      -6.4450      1.00000
     71      -6.4165      1.00000
     72      -6.3601      1.00000
     73      -6.3500      1.00000
     74      -6.2803      1.00000
     75      -6.2595      1.00000
     76      -6.0117      1.00000
     77      -5.9866      1.00000
     78      -5.9705      1.00000
     79      -5.8765      1.00000
     80      -5.8458      1.00000
     81      -0.8160      1.00000
     82      -0.7432      1.00000
     83      -0.6679      1.00000
     84      -0.5515      1.00000
     85      -0.3517      1.00000
     86      -0.2991      1.00000
     87      -0.2101      1.00000
     88       0.2108      1.00000
     89       0.3175      1.00000
     90       0.3344      1.00000
     91       0.3595      1.00000
     92       0.4569      1.00000
     93       0.6380      1.00000
     94       0.6545      1.00000
     95       0.6872      1.00000
     96       0.7294      1.00000
     97       0.8036      1.00000
     98       0.9122      1.00000
     99       0.9234      1.00000
    100       0.9873      1.00000
    101       1.1354      1.00000
    102       1.1363      1.00000
    103       1.1408      1.00000
    104       1.1742      1.00000
    105       1.2207      1.00000
    106       1.2442      1.00000
    107       1.2466      1.00000
    108       1.2535      1.00000
    109       1.3164      1.00000
    110       1.3668      1.00000
    111       1.4349      1.00000
    112       1.5936      1.00000
    113       1.8794      1.00000
    114       1.9452      1.00000
    115       1.9749      1.00000
    116       1.9885      1.00000
    117       2.0090      1.00000
    118       2.0175      1.00000
    119       2.0788      1.00000
    120       2.1390      1.00000
    121       2.2767      1.00000
    122       2.2918      1.00000
    123       2.3317      1.00000
    124       2.4644      1.00000
    125       2.5023      1.00000
    126       2.5111      1.00000
    127       2.5528      1.00000
    128       2.5675      1.00000
    129       2.6136      1.00000
    130       2.6331      1.00000
    131       2.6821      1.00000
    132       2.7127      1.00000
    133       2.7161      1.00000
    134       2.7291      1.00000
    135       2.7349      1.00000
    136       2.7495      1.00000
    137       2.7714      1.00000
    138       2.7797      1.00000
    139       2.7882      1.00000
    140       2.7908      1.00000
    141       2.8258      1.00000
    142       2.8448      1.00000
    143       2.8858      1.00000
    144       2.9086      1.00000
    145       2.9363      1.00000
    146       3.0314      1.00000
    147       3.0499      1.00000
    148       3.0540      1.00000
    149       3.0861      1.00000
    150       3.1478      1.00000
    151       3.2222      1.00000
    152       3.2602      1.00000
    153       3.3102      1.00000
    154       3.3995      1.00000
    155       3.4252      1.00000
    156       3.6950      1.00000
    157       3.7392      1.00000
    158       3.8518      1.00000
    159       3.8623      1.00000
    160       3.9190      1.00000
    161       3.9202      1.00000
    162       4.0341      1.00000
    163       4.0778      1.00000
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    165       4.1307      1.00000
    166       4.1743      1.00000
    167       4.1953      1.00000
    168       4.2054      1.00000
    169       4.2779      1.00000
    170       4.3119      1.00000
    171       4.3722      1.00000
    172       4.4025      1.00000
    173       4.8297      1.00000
    174       4.8943      1.00000
    175       4.9062      1.00000
    176       4.9356      1.00000
    177       5.2066      1.00000
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    179       5.2296      1.00000
    180       5.2472      1.00000
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    182       5.3198      1.00000
    183       5.3703      1.00000
    184       5.4028      1.00000
    185       5.4237      1.00000
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    188       5.4783      1.00000
    189       5.5546      1.00000
    190       5.5600      1.00000
    191       5.5793      1.00000
    192       5.6038      1.00000
    193       5.6085      1.00000
    194       5.6093      1.00000
    195       5.6494      1.00000
    196       5.6518      1.00000
    197       5.6527      1.00000
    198       5.6535      1.00000
    199       5.6590      1.00000
    200       5.6689      1.00000
    201       5.6772      1.00000
    202       5.6830      1.00000
    203       5.6963      1.00000
    204       5.7034      1.00000
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    206       5.7208      1.00000
    207       5.7273      1.00000
    208       5.7331      1.00000
    209       5.7898      1.00000
    210       5.8701      1.00000
    211       5.8962      1.00000
    212       5.9073      1.00000
    213       5.9285      1.00000
    214       5.9308      1.00000
    215       5.9388      1.00000
    216       5.9859      1.00000
    217       5.9990      1.00000
    218       6.0068      1.00000
    219       6.0205      1.00000
    220       6.0339      1.00000
    221       6.2175      1.00000
    222       6.2188      1.00000
    223       6.2720      1.00000
    224       6.3614      1.00000
    225       7.1186      0.29995
    226       7.1704      0.17581
    227       7.1945      0.09101
    228       7.2359     -0.03207
    229       7.2706     -0.00600
    230       7.2826     -0.00858
    231       7.3845     -0.02784
    232       7.3949     -0.02365
    233       7.4140     -0.01323
    234       7.4803     -0.00258
    235       7.4997     -0.00198
    236       7.5042     -0.00014
    237       7.5517      0.00000
    238       7.5898      0.00000
    239       7.6082      0.00000
    240       7.6132      0.00000
    241       7.6477      0.00000
    242       7.6596      0.00000
    243       7.6941      0.00000
    244       7.7022      0.00000
    245       7.7054      0.00000
    246       7.7197      0.00000
    247       7.7575      0.00000
    248       7.7638      0.00000
    249       7.8017      0.00000
    250       7.8343      0.00000
    251       7.8671      0.00000
    252       7.9905      0.00000
    253       8.0743      0.00000
    254       8.1219      0.00000
    255       8.2233      0.00000
    256       8.2673      0.00000
    257       9.7383      0.00000
    258      10.0353      0.00000
    259      10.0519      0.00000
    260      10.1325      0.00000
    261      10.2927      0.00000
    262      10.3271      0.00000
    263      10.4255      0.00000
    264      10.5860      0.00000
    265      10.5979      0.00000
    266      10.6493      0.00000
    267      10.7287      0.00000
    268      10.8446      0.00000
    269      10.9100      0.00000
    270      10.9842      0.00000
    271      11.0464      0.00000
    272      11.1209      0.00000
    273      11.2118      0.00000
    274      11.4459      0.00000
    275      11.4773      0.00000
    276      11.7519      0.00000
    277      11.9915      0.00000
    278      12.0687      0.00000
    279      12.0890      0.00000
    280      12.1993      0.00000
    281      12.2942      0.00000
    282      12.4463      0.00000
    283      12.4816      0.00000
    284      12.5855      0.00000
    285      12.7605      0.00000
    286      12.8116      0.00000
    287      12.8262      0.00000
    288      12.8618      0.00000
    289      12.8986      0.00000
    290      12.9711      0.00000
    291      12.9971      0.00000
    292      13.0902      0.00000
    293      13.1453      0.00000
    294      13.1683      0.00000
    295      13.2952      0.00000
    296      13.2974      0.00000
    297      13.3360      0.00000
    298      13.3881      0.00000
    299      13.3931      0.00000
    300      13.4410      0.00000
    301      13.4522      0.00000
    302      13.5122      0.00000
    303      13.5674      0.00000
    304      13.5925      0.00000
    305      13.6627      0.00000
    306      13.7198      0.00000
    307      13.7516      0.00000
    308      13.8268      0.00000
    309      13.8347      0.00000
    310      13.8530      0.00000
    311      13.9677      0.00000
    312      14.0483      0.00000
    313      14.2468      0.00000
    314      14.3422      0.00000
    315      14.3941      0.00000
    316      14.5254      0.00000
    317      14.5720      0.00000
    318      14.6234      0.00000
    319      14.8010      0.00000
    320      14.8785      0.00000
    321      15.0024      0.00000
    322      15.0532      0.00000
    323      15.0915      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6662      1.00000
      2     -51.6659      1.00000
      3     -51.6659      1.00000
      4     -51.6648      1.00000
      5     -51.6648      1.00000
      6     -51.6644      1.00000
      7     -51.6284      1.00000
      8     -51.6280      1.00000
      9     -51.6280      1.00000
     10     -51.6254      1.00000
     11     -51.6254      1.00000
     12     -51.6250      1.00000
     13     -51.6213      1.00000
     14     -51.6175      1.00000
     15     -51.6175      1.00000
     16     -51.6073      1.00000
     17     -51.6073      1.00000
     18     -51.6068      1.00000
     19     -51.6059      1.00000
     20     -51.6034      1.00000
     21     -51.6034      1.00000
     22     -51.5998      1.00000
     23     -51.5998      1.00000
     24     -51.5984      1.00000
     25     -51.5929      1.00000
     26     -51.5927      1.00000
     27     -51.5927      1.00000
     28     -51.5917      1.00000
     29     -51.5917      1.00000
     30     -51.5915      1.00000
     31     -51.5869      1.00000
     32     -51.5863      1.00000
     33     -51.5863      1.00000
     34     -51.5739      1.00000
     35     -51.5738      1.00000
     36     -51.5738      1.00000
     37     -51.5733      1.00000
     38     -51.5733      1.00000
     39     -51.5683      1.00000
     40     -51.5537      1.00000
     41     -51.5532      1.00000
     42     -51.5532      1.00000
     43     -51.5530      1.00000
     44     -51.5530      1.00000
     45     -51.5530      1.00000
     46     -51.4821      1.00000
     47     -51.4821      1.00000
     48     -51.4821      1.00000
     49      -8.2711      1.00000
     50      -8.2655      1.00000
     51      -8.2655      1.00000
     52      -8.2345      1.00000
     53      -7.8145      1.00000
     54      -7.7822      1.00000
     55      -7.7822      1.00000
     56      -7.5471      1.00000
     57      -6.8599      1.00000
     58      -6.8599      1.00000
     59      -6.8193      1.00000
     60      -6.7849      1.00000
     61      -6.6375      1.00000
     62      -6.6375      1.00000
     63      -6.5933      1.00000
     64      -6.5916      1.00000
     65      -6.5916      1.00000
     66      -6.5529      1.00000
     67      -6.5528      1.00000
     68      -6.5528      1.00000
     69      -6.5050      1.00000
     70      -6.5050      1.00000
     71      -6.4195      1.00000
     72      -6.4195      1.00000
     73      -6.3663      1.00000
     74      -6.3663      1.00000
     75      -6.3448      1.00000
     76      -6.0449      1.00000
     77      -5.9902      1.00000
     78      -5.9902      1.00000
     79      -5.9143      1.00000
     80      -5.8617      1.00000
     81      -0.7526      1.00000
     82      -0.6528      1.00000
     83      -0.6528      1.00000
     84      -0.4815      1.00000
     85      -0.4042      1.00000
     86      -0.4042      1.00000
     87      -0.2831      1.00000
     88       0.3555      1.00000
     89       0.3694      1.00000
     90       0.3694      1.00000
     91       0.4532      1.00000
     92       0.5022      1.00000
     93       0.5022      1.00000
     94       0.5522      1.00000
     95       0.5542      1.00000
     96       0.5542      1.00000
     97       0.8774      1.00000
     98       0.9568      1.00000
     99       0.9568      1.00000
    100       0.9824      1.00000
    101       1.0016      1.00000
    102       1.0016      1.00000
    103       1.0545      1.00000
    104       1.0545      1.00000
    105       1.1595      1.00000
    106       1.1595      1.00000
    107       1.3424      1.00000
    108       1.4727      1.00000
    109       1.6651      1.00000
    110       1.6651      1.00000
    111       1.7902      1.00000
    112       1.8375      1.00000
    113       1.8955      1.00000
    114       1.8988      1.00000
    115       1.8988      1.00000
    116       1.9263      1.00000
    117       1.9263      1.00000
    118       1.9899      1.00000
    119       1.9899      1.00000
    120       2.0255      1.00000
    121       2.3321      1.00000
    122       2.3502      1.00000
    123       2.3502      1.00000
    124       2.3857      1.00000
    125       2.4433      1.00000
    126       2.4433      1.00000
    127       2.5242      1.00000
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    129       2.5293      1.00000
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    131       2.5679      1.00000
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    133       2.5854      1.00000
    134       2.5854      1.00000
    135       2.6336      1.00000
    136       2.6386      1.00000
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    138       2.7160      1.00000
    139       2.7295      1.00000
    140       2.7295      1.00000
    141       2.7880      1.00000
    142       2.8652      1.00000
    143       2.8652      1.00000
    144       2.8671      1.00000
    145       2.9442      1.00000
    146       2.9442      1.00000
    147       3.0100      1.00000
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    149       3.0543      1.00000
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    151       3.0555      1.00000
    152       3.0811      1.00000
    153       3.4205      1.00000
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    155       3.5042      1.00000
    156       3.6291      1.00000
    157       3.7178      1.00000
    158       3.7178      1.00000
    159       3.7787      1.00000
    160       3.8131      1.00000
    161       3.8131      1.00000
    162       4.0735      1.00000
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    164       4.2467      1.00000
    165       4.4594      1.00000
    166       4.5758      1.00000
    167       4.5770      1.00000
    168       4.5770      1.00000
    169       4.8355      1.00000
    170       4.8546      1.00000
    171       4.8546      1.00000
    172       4.9137      1.00000
    173       4.9137      1.00000
    174       4.9695      1.00000
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    176       5.0097      1.00000
    177       5.1693      1.00000
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    179       5.1861      1.00000
    180       5.2065      1.00000
    181       5.2065      1.00000
    182       5.2181      1.00000
    183       5.2181      1.00000
    184       5.2214      1.00000
    185       5.3300      1.00000
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    187       5.3616      1.00000
    188       5.4474      1.00000
    189       5.5298      1.00000
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    192       5.5698      1.00000
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    194       5.5738      1.00000
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    197       5.6386      1.00000
    198       5.6386      1.00000
    199       5.6453      1.00000
    200       5.6454      1.00000
    201       5.6527      1.00000
    202       5.6588      1.00000
    203       5.6629      1.00000
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    205       5.7532      1.00000
    206       5.7532      1.00000
    207       5.7780      1.00000
    208       5.7816      1.00000
    209       5.7816      1.00000
    210       5.8986      1.00000
    211       5.8986      1.00000
    212       5.9006      1.00000
    213       5.9107      1.00000
    214       5.9364      1.00000
    215       5.9364      1.00000
    216       5.9552      1.00000
    217       5.9715      1.00000
    218       5.9715      1.00000
    219       6.0310      1.00000
    220       6.0310      1.00000
    221       6.0417      1.00000
    222       6.0417      1.00000
    223       6.0686      1.00000
    224       6.0884      1.00000
    225       7.0997      0.26946
    226       7.1189      0.21040
    227       7.1189      0.17183
    228       7.3288     -0.07308
    229       7.3623     -0.03359
    230       7.3623     -0.03179
    231       7.3658     -0.02399
    232       7.4282     -0.02816
    233       7.4282     -0.01765
    234       7.4676     -0.00266
    235       7.4676     -0.00202
    236       7.5177     -0.00018
    237       7.5177      0.00000
    238       7.5522      0.00000
    239       7.5793      0.00000
    240       7.6057      0.00000
    241       7.6057      0.00000
    242       7.7278      0.00000
    243       7.7278      0.00000
    244       7.7541      0.00000
    245       7.8482      0.00000
    246       7.9006      0.00000
    247       7.9006      0.00000
    248       7.9308      0.00000
    249       8.1309      0.00000
    250       8.1309      0.00000
    251       8.1379      0.00000
    252       8.1713      0.00000
    253       8.1713      0.00000
    254       8.3059      0.00000
    255       8.3486      0.00000
    256       8.3486      0.00000
    257       9.2439      0.00000
    258       9.5952      0.00000
    259       9.5952      0.00000
    260       9.7031      0.00000
    261       9.9923      0.00000
    262      10.2320      0.00000
    263      10.2320      0.00000
    264      10.2855      0.00000
    265      10.3138      0.00000
    266      10.3138      0.00000
    267      10.3319      0.00000
    268      10.6705      0.00000
    269      10.6705      0.00000
    270      10.9459      0.00000
    271      10.9459      0.00000
    272      11.0793      0.00000
    273      11.4811      0.00000
    274      11.4811      0.00000
    275      11.5249      0.00000
    276      11.7337      0.00000
    277      11.7337      0.00000
    278      11.7359      0.00000
    279      11.7727      0.00000
    280      11.9792      0.00000
    281      11.9792      0.00000
    282      12.0012      0.00000
    283      12.0448      0.00000
    284      12.0448      0.00000
    285      12.1996      0.00000
    286      12.4623      0.00000
    287      12.4878      0.00000
    288      12.4878      0.00000
    289      12.6883      0.00000
    290      12.8425      0.00000
    291      12.8425      0.00000
    292      13.3325      0.00000
    293      13.3325      0.00000
    294      13.4332      0.00000
    295      13.4969      0.00000
    296      13.5604      0.00000
    297      13.5604      0.00000
    298      13.5604      0.00000
    299      13.6528      0.00000
    300      13.6528      0.00000
    301      13.6535      0.00000
    302      13.8356      0.00000
    303      13.8356      0.00000
    304      13.9019      0.00000
    305      13.9019      0.00000
    306      14.0710      0.00000
    307      14.3071      0.00000
    308      14.3071      0.00000
    309      14.5315      0.00000
    310      14.5315      0.00000
    311      14.6398      0.00000
    312      14.6739      0.00000
    313      14.7087      0.00000
    314      14.7087      0.00000
    315      14.7875      0.00000
    316      14.8456      0.00000
    317      14.8602      0.00000
    318      14.8602      0.00000
    319      15.0730      0.00000
    320      15.0783      0.00000
    321      15.0887      0.00000
    322      15.1292      0.00000
    323      15.1707      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6657      1.00000
      2     -51.6652      1.00000
      3     -51.6652      1.00000
      4     -51.6643      1.00000
      5     -51.6643      1.00000
      6     -51.6638      1.00000
      7     -51.6278      1.00000
      8     -51.6274      1.00000
      9     -51.6274      1.00000
     10     -51.6248      1.00000
     11     -51.6248      1.00000
     12     -51.6244      1.00000
     13     -51.6207      1.00000
     14     -51.6170      1.00000
     15     -51.6170      1.00000
     16     -51.6063      1.00000
     17     -51.6063      1.00000
     18     -51.6060      1.00000
     19     -51.6048      1.00000
     20     -51.6026      1.00000
     21     -51.6026      1.00000
     22     -51.5990      1.00000
     23     -51.5990      1.00000
     24     -51.5976      1.00000
     25     -51.5922      1.00000
     26     -51.5920      1.00000
     27     -51.5920      1.00000
     28     -51.5910      1.00000
     29     -51.5910      1.00000
     30     -51.5908      1.00000
     31     -51.5859      1.00000
     32     -51.5854      1.00000
     33     -51.5854      1.00000
     34     -51.5742      1.00000
     35     -51.5742      1.00000
     36     -51.5741      1.00000
     37     -51.5740      1.00000
     38     -51.5740      1.00000
     39     -51.5689      1.00000
     40     -51.5536      1.00000
     41     -51.5535      1.00000
     42     -51.5535      1.00000
     43     -51.5530      1.00000
     44     -51.5525      1.00000
     45     -51.5525      1.00000
     46     -51.4826      1.00000
     47     -51.4826      1.00000
     48     -51.4826      1.00000
     49      -8.7824      1.00000
     50      -7.9535      1.00000
     51      -7.9396      1.00000
     52      -7.9396      1.00000
     53      -7.8722      1.00000
     54      -7.8722      1.00000
     55      -7.7747      1.00000
     56      -7.1844      1.00000
     57      -6.9736      1.00000
     58      -6.9604      1.00000
     59      -6.9604      1.00000
     60      -6.8359      1.00000
     61      -6.8359      1.00000
     62      -6.7996      1.00000
     63      -6.7996      1.00000
     64      -6.7646      1.00000
     65      -6.7331      1.00000
     66      -6.7331      1.00000
     67      -6.5866      1.00000
     68      -6.5309      1.00000
     69      -6.5309      1.00000
     70      -6.4386      1.00000
     71      -6.3342      1.00000
     72      -6.3342      1.00000
     73      -6.2182      1.00000
     74      -6.2182      1.00000
     75      -6.1748      1.00000
     76      -6.1165      1.00000
     77      -5.9904      1.00000
     78      -5.8873      1.00000
     79      -5.8873      1.00000
     80      -5.7636      1.00000
     81      -1.5807      1.00000
     82      -0.8102      1.00000
     83      -0.3305      1.00000
     84      -0.2408      1.00000
     85      -0.2408      1.00000
     86      -0.0103      1.00000
     87      -0.0103      1.00000
     88       0.0719      1.00000
     89       0.1654      1.00000
     90       0.1654      1.00000
     91       0.4199      1.00000
     92       0.4199      1.00000
     93       0.4918      1.00000
     94       0.5550      1.00000
     95       0.5550      1.00000
     96       0.7776      1.00000
     97       0.9699      1.00000
     98       0.9699      1.00000
     99       1.0297      1.00000
    100       1.0297      1.00000
    101       1.0526      1.00000
    102       1.1329      1.00000
    103       1.1805      1.00000
    104       1.1805      1.00000
    105       1.4159      1.00000
    106       1.7144      1.00000
    107       1.7144      1.00000
    108       1.7680      1.00000
    109       1.8210      1.00000
    110       1.8210      1.00000
    111       1.8767      1.00000
    112       1.9157      1.00000
    113       1.9342      1.00000
    114       1.9342      1.00000
    115       1.9385      1.00000
    116       1.9500      1.00000
    117       1.9500      1.00000
    118       1.9921      1.00000
    119       1.9921      1.00000
    120       2.0142      1.00000
    121       2.0595      1.00000
    122       2.0595      1.00000
    123       2.0819      1.00000
    124       2.0920      1.00000
    125       2.0920      1.00000
    126       2.1795      1.00000
    127       2.2490      1.00000
    128       2.2681      1.00000
    129       2.2681      1.00000
    130       2.3652      1.00000
    131       2.3652      1.00000
    132       2.4902      1.00000
    133       2.4902      1.00000
    134       2.5103      1.00000
    135       2.5103      1.00000
    136       2.7041      1.00000
    137       2.8719      1.00000
    138       2.8744      1.00000
    139       2.8744      1.00000
    140       2.9423      1.00000
    141       2.9709      1.00000
    142       2.9709      1.00000
    143       3.0066      1.00000
    144       3.0115      1.00000
    145       3.0187      1.00000
    146       3.0187      1.00000
    147       3.0344      1.00000
    148       3.0344      1.00000
    149       3.0745      1.00000
    150       3.0745      1.00000
    151       3.2153      1.00000
    152       3.2279      1.00000
    153       3.2279      1.00000
    154       3.2336      1.00000
    155       3.4492      1.00000
    156       3.4492      1.00000
    157       3.6014      1.00000
    158       3.6190      1.00000
    159       3.9058      1.00000
    160       3.9503      1.00000
    161       3.9503      1.00000
    162       4.0717      1.00000
    163       4.0717      1.00000
    164       4.1863      1.00000
    165       4.2045      1.00000
    166       4.2045      1.00000
    167       4.2331      1.00000
    168       4.4478      1.00000
    169       4.4749      1.00000
    170       4.4749      1.00000
    171       4.6520      1.00000
    172       4.7389      1.00000
    173       4.7389      1.00000
    174       4.7853      1.00000
    175       4.7853      1.00000
    176       4.8713      1.00000
    177       5.1109      1.00000
    178       5.1109      1.00000
    179       5.1595      1.00000
    180       5.1595      1.00000
    181       5.1987      1.00000
    182       5.3105      1.00000
    183       5.3105      1.00000
    184       5.3331      1.00000
    185       5.3544      1.00000
    186       5.5774      1.00000
    187       5.6022      1.00000
    188       5.6022      1.00000
    189       5.6208      1.00000
    190       5.6208      1.00000
    191       5.6270      1.00000
    192       5.6283      1.00000
    193       5.6353      1.00000
    194       5.6353      1.00000
    195       5.6497      1.00000
    196       5.6526      1.00000
    197       5.6526      1.00000
    198       5.6705      1.00000
    199       5.6705      1.00000
    200       5.6740      1.00000
    201       5.6894      1.00000
    202       5.7063      1.00000
    203       5.7063      1.00000
    204       5.7509      1.00000
    205       5.7509      1.00000
    206       5.7628      1.00000
    207       5.7713      1.00000
    208       5.7947      1.00000
    209       5.7947      1.00000
    210       5.8801      1.00000
    211       5.8801      1.00000
    212       5.9607      1.00000
    213       5.9872      1.00000
    214       5.9872      1.00000
    215       6.0839      1.00000
    216       6.1366      1.00000
    217       6.1366      1.00000
    218       6.1832      1.00000
    219       6.2491      1.00000
    220       6.2491      1.00000
    221       6.2893      1.00000
    222       6.3614      1.00000
    223       6.3667      1.00000
    224       6.3667      1.00000
    225       6.5478      1.18683
    226       6.5539      1.19757
    227       6.6011      1.19693
    228       6.6011      1.18314
    229       6.6184      0.82517
    230       6.6184      0.81199
    231       6.7069      0.53495
    232       6.7636      0.37602
    233       6.7636      0.27917
    234       6.9326      0.01947
    235       6.9326      0.01624
    236       6.9732      0.00089
    237       7.9727      0.00000
    238       7.9727      0.00000
    239       7.9810      0.00000
    240       8.0004      0.00000
    241       8.0004      0.00000
    242       8.0706      0.00000
    243       8.0989      0.00000
    244       8.1068      0.00000
    245       8.1068      0.00000
    246       8.1112      0.00000
    247       8.1817      0.00000
    248       8.1817      0.00000
    249       8.1960      0.00000
    250       8.1960      0.00000
    251       8.2246      0.00000
    252       8.3987      0.00000
    253       8.3987      0.00000
    254       8.4365      0.00000
    255       8.4623      0.00000
    256       8.4623      0.00000
    257       8.7219      0.00000
    258       8.9881      0.00000
    259       9.2262      0.00000
    260       9.2262      0.00000
    261       9.7895      0.00000
    262      10.8652      0.00000
    263      10.8652      0.00000
    264      10.8982      0.00000
    265      10.9877      0.00000
    266      11.0099      0.00000
    267      11.0099      0.00000
    268      11.2284      0.00000
    269      11.2284      0.00000
    270      11.3498      0.00000
    271      11.4539      0.00000
    272      11.4539      0.00000
    273      11.6813      0.00000
    274      11.6813      0.00000
    275      11.7642      0.00000
    276      11.8445      0.00000
    277      11.9968      0.00000
    278      12.1554      0.00000
    279      12.1554      0.00000
    280      12.3762      0.00000
    281      12.3762      0.00000
    282      12.4014      0.00000
    283      12.5383      0.00000
    284      12.6433      0.00000
    285      12.6433      0.00000
    286      12.7197      0.00000
    287      12.7980      0.00000
    288      12.7980      0.00000
    289      12.8884      0.00000
    290      12.9879      0.00000
    291      12.9879      0.00000
    292      13.0140      0.00000
    293      13.0140      0.00000
    294      13.0299      0.00000
    295      13.0502      0.00000
    296      13.0745      0.00000
    297      13.0745      0.00000
    298      13.1597      0.00000
    299      13.1597      0.00000
    300      13.2937      0.00000
    301      13.2937      0.00000
    302      13.3672      0.00000
    303      13.6073      0.00000
    304      13.6073      0.00000
    305      13.6532      0.00000
    306      13.7320      0.00000
    307      13.9182      0.00000
    308      13.9182      0.00000
    309      14.0086      0.00000
    310      14.0086      0.00000
    311      14.6506      0.00000
    312      14.6506      0.00000
    313      14.7301      0.00000
    314      14.7301      0.00000
    315      14.8457      0.00000
    316      14.8617      0.00000
    317      14.9425      0.00000
    318      14.9425      0.00000
    319      14.9745      0.00000
    320      15.0042      0.00000
    321      15.1254      0.00000
    322      15.2145      0.00000
    323      15.2152      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6657      1.00000
      2     -51.6652      1.00000
      3     -51.6652      1.00000
      4     -51.6642      1.00000
      5     -51.6642      1.00000
      6     -51.6638      1.00000
      7     -51.6277      1.00000
      8     -51.6274      1.00000
      9     -51.6273      1.00000
     10     -51.6249      1.00000
     11     -51.6248      1.00000
     12     -51.6244      1.00000
     13     -51.6206      1.00000
     14     -51.6170      1.00000
     15     -51.6170      1.00000
     16     -51.6063      1.00000
     17     -51.6063      1.00000
     18     -51.6059      1.00000
     19     -51.6048      1.00000
     20     -51.6026      1.00000
     21     -51.6026      1.00000
     22     -51.5990      1.00000
     23     -51.5990      1.00000
     24     -51.5976      1.00000
     25     -51.5922      1.00000
     26     -51.5920      1.00000
     27     -51.5920      1.00000
     28     -51.5910      1.00000
     29     -51.5910      1.00000
     30     -51.5908      1.00000
     31     -51.5859      1.00000
     32     -51.5854      1.00000
     33     -51.5854      1.00000
     34     -51.5743      1.00000
     35     -51.5742      1.00000
     36     -51.5742      1.00000
     37     -51.5740      1.00000
     38     -51.5740      1.00000
     39     -51.5689      1.00000
     40     -51.5535      1.00000
     41     -51.5535      1.00000
     42     -51.5535      1.00000
     43     -51.5530      1.00000
     44     -51.5525      1.00000
     45     -51.5525      1.00000
     46     -51.4826      1.00000
     47     -51.4826      1.00000
     48     -51.4826      1.00000
     49      -8.5524      1.00000
     50      -8.5164      1.00000
     51      -7.9126      1.00000
     52      -7.9112      1.00000
     53      -7.8318      1.00000
     54      -7.7954      1.00000
     55      -7.3742      1.00000
     56      -7.2791      1.00000
     57      -7.1894      1.00000
     58      -7.1245      1.00000
     59      -7.0684      1.00000
     60      -6.9685      1.00000
     61      -6.7578      1.00000
     62      -6.7232      1.00000
     63      -6.7107      1.00000
     64      -6.6592      1.00000
     65      -6.6548      1.00000
     66      -6.6217      1.00000
     67      -6.5682      1.00000
     68      -6.4698      1.00000
     69      -6.4562      1.00000
     70      -6.4038      1.00000
     71      -6.3569      1.00000
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     73      -6.3042      1.00000
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     75      -6.2519      1.00000
     76      -6.0372      1.00000
     77      -5.9655      1.00000
     78      -5.9119      1.00000
     79      -5.9115      1.00000
     80      -5.8175      1.00000
     81      -1.0546      1.00000
     82      -1.0025      1.00000
     83      -0.5538      1.00000
     84      -0.4134      1.00000
     85      -0.0274      1.00000
     86      -0.0071      1.00000
     87       0.1329      1.00000
     88       0.1695      1.00000
     89       0.2005      1.00000
     90       0.2186      1.00000
     91       0.2452      1.00000
     92       0.2743      1.00000
     93       0.3130      1.00000
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     98       0.9776      1.00000
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    100       1.1721      1.00000
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    200       5.6678      1.00000
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    211       5.8422      1.00000
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    213       5.9564      1.00000
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    215       5.9871      1.00000
    216       6.0941      1.00000
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    222       6.3041      1.00000
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    224       6.3545      1.00000
    225       6.7645      1.03598
    226       6.7752      0.95808
    227       6.8067      0.88412
    228       6.9137      0.52542
    229       7.1577      0.04574
    230       7.1596      0.04507
    231       7.1797      0.02355
    232       7.1955      0.01182
    233       7.3056     -0.00333
    234       7.3139     -0.00075
    235       7.3657     -0.00097
    236       7.3873     -0.00008
    237       7.4506      0.00000
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    253       8.2440      0.00000
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    255       8.3012      0.00000
    256       8.4083      0.00000
    257       9.4712      0.00000
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    259      10.0036      0.00000
    260      10.0690      0.00000
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    262      10.3022      0.00000
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    264      10.4405      0.00000
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    266      10.6739      0.00000
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    280      12.1991      0.00000
    281      12.4565      0.00000
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    283      12.6417      0.00000
    284      12.7734      0.00000
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    298      13.2819      0.00000
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    300      13.3909      0.00000
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    311      14.0213      0.00000
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    320      14.6643      0.00000
    321      14.7157      0.00000
    322      14.7707      0.00000
    323      14.8581      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6656      1.00000
      2     -51.6652      1.00000
      3     -51.6652      1.00000
      4     -51.6642      1.00000
      5     -51.6642      1.00000
      6     -51.6638      1.00000
      7     -51.6277      1.00000
      8     -51.6274      1.00000
      9     -51.6273      1.00000
     10     -51.6249      1.00000
     11     -51.6248      1.00000
     12     -51.6244      1.00000
     13     -51.6206      1.00000
     14     -51.6170      1.00000
     15     -51.6170      1.00000
     16     -51.6063      1.00000
     17     -51.6063      1.00000
     18     -51.6059      1.00000
     19     -51.6048      1.00000
     20     -51.6026      1.00000
     21     -51.6026      1.00000
     22     -51.5990      1.00000
     23     -51.5990      1.00000
     24     -51.5976      1.00000
     25     -51.5922      1.00000
     26     -51.5920      1.00000
     27     -51.5920      1.00000
     28     -51.5910      1.00000
     29     -51.5910      1.00000
     30     -51.5908      1.00000
     31     -51.5860      1.00000
     32     -51.5854      1.00000
     33     -51.5854      1.00000
     34     -51.5742      1.00000
     35     -51.5742      1.00000
     36     -51.5742      1.00000
     37     -51.5740      1.00000
     38     -51.5740      1.00000
     39     -51.5689      1.00000
     40     -51.5535      1.00000
     41     -51.5535      1.00000
     42     -51.5535      1.00000
     43     -51.5530      1.00000
     44     -51.5525      1.00000
     45     -51.5525      1.00000
     46     -51.4826      1.00000
     47     -51.4826      1.00000
     48     -51.4826      1.00000
     49      -8.3525      1.00000
     50      -8.3361      1.00000
     51      -8.3226      1.00000
     52      -8.2738      1.00000
     53      -7.5871      1.00000
     54      -7.5419      1.00000
     55      -7.5274      1.00000
     56      -7.4244      1.00000
     57      -7.1321      1.00000
     58      -7.1127      1.00000
     59      -7.0730      1.00000
     60      -6.9188      1.00000
     61      -6.6889      1.00000
     62      -6.6877      1.00000
     63      -6.6165      1.00000
     64      -6.6072      1.00000
     65      -6.6031      1.00000
     66      -6.5725      1.00000
     67      -6.5370      1.00000
     68      -6.5348      1.00000
     69      -6.4706      1.00000
     70      -6.4450      1.00000
     71      -6.4165      1.00000
     72      -6.3601      1.00000
     73      -6.3500      1.00000
     74      -6.2803      1.00000
     75      -6.2595      1.00000
     76      -6.0118      1.00000
     77      -5.9867      1.00000
     78      -5.9706      1.00000
     79      -5.8766      1.00000
     80      -5.8459      1.00000
     81      -0.8159      1.00000
     82      -0.7431      1.00000
     83      -0.6679      1.00000
     84      -0.5514      1.00000
     85      -0.3516      1.00000
     86      -0.2991      1.00000
     87      -0.2100      1.00000
     88       0.2108      1.00000
     89       0.3176      1.00000
     90       0.3345      1.00000
     91       0.3596      1.00000
     92       0.4569      1.00000
     93       0.6380      1.00000
     94       0.6546      1.00000
     95       0.6873      1.00000
     96       0.7294      1.00000
     97       0.8037      1.00000
     98       0.9122      1.00000
     99       0.9234      1.00000
    100       0.9873      1.00000
    101       1.1355      1.00000
    102       1.1364      1.00000
    103       1.1409      1.00000
    104       1.1742      1.00000
    105       1.2208      1.00000
    106       1.2443      1.00000
    107       1.2466      1.00000
    108       1.2536      1.00000
    109       1.3165      1.00000
    110       1.3669      1.00000
    111       1.4350      1.00000
    112       1.5936      1.00000
    113       1.8794      1.00000
    114       1.9454      1.00000
    115       1.9750      1.00000
    116       1.9887      1.00000
    117       2.0090      1.00000
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    125       2.5023      1.00000
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    128       2.5677      1.00000
    129       2.6137      1.00000
    130       2.6333      1.00000
    131       2.6822      1.00000
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    134       2.7295      1.00000
    135       2.7351      1.00000
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    140       2.7911      1.00000
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    142       2.8450      1.00000
    143       2.8860      1.00000
    144       2.9087      1.00000
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    146       3.0315      1.00000
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    148       3.0542      1.00000
    149       3.0863      1.00000
    150       3.1478      1.00000
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    160       3.9191      1.00000
    161       3.9203      1.00000
    162       4.0342      1.00000
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    167       4.1954      1.00000
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    170       4.3119      1.00000
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    172       4.4026      1.00000
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    174       4.8944      1.00000
    175       4.9063      1.00000
    176       4.9357      1.00000
    177       5.2069      1.00000
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    184       5.4031      1.00000
    185       5.4239      1.00000
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    188       5.4786      1.00000
    189       5.5548      1.00000
    190       5.5602      1.00000
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    192       5.6040      1.00000
    193       5.6089      1.00000
    194       5.6095      1.00000
    195       5.6495      1.00000
    196       5.6520      1.00000
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    198       5.6537      1.00000
    199       5.6592      1.00000
    200       5.6691      1.00000
    201       5.6773      1.00000
    202       5.6832      1.00000
    203       5.6965      1.00000
    204       5.7035      1.00000
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    207       5.7275      1.00000
    208       5.7333      1.00000
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    210       5.8703      1.00000
    211       5.8964      1.00000
    212       5.9075      1.00000
    213       5.9286      1.00000
    214       5.9310      1.00000
    215       5.9389      1.00000
    216       5.9861      1.00000
    217       5.9992      1.00000
    218       6.0069      1.00000
    219       6.0207      1.00000
    220       6.0340      1.00000
    221       6.2177      1.00000
    222       6.2189      1.00000
    223       6.2721      1.00000
    224       6.3615      1.00000
    225       7.1189      0.29903
    226       7.1710      0.17431
    227       7.1948      0.09018
    228       7.2366     -0.03268
    229       7.2712     -0.00616
    230       7.2828     -0.00864
    231       7.3847     -0.02775
    232       7.3954     -0.02364
    233       7.4145     -0.01322
    234       7.4806     -0.00255
    235       7.5001     -0.00195
    236       7.5044     -0.00013
    237       7.5518      0.00000
    238       7.5903      0.00000
    239       7.6087      0.00000
    240       7.6135      0.00000
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    242       7.6598      0.00000
    243       7.6945      0.00000
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    246       7.7201      0.00000
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    250       7.8345      0.00000
    251       7.8674      0.00000
    252       7.9908      0.00000
    253       8.0745      0.00000
    254       8.1224      0.00000
    255       8.2234      0.00000
    256       8.2676      0.00000
    257       9.7382      0.00000
    258      10.0355      0.00000
    259      10.0522      0.00000
    260      10.1326      0.00000
    261      10.2929      0.00000
    262      10.3274      0.00000
    263      10.4256      0.00000
    264      10.5861      0.00000
    265      10.5980      0.00000
    266      10.6494      0.00000
    267      10.7290      0.00000
    268      10.8448      0.00000
    269      10.9103      0.00000
    270      10.9844      0.00000
    271      11.0465      0.00000
    272      11.1210      0.00000
    273      11.2120      0.00000
    274      11.4461      0.00000
    275      11.4775      0.00000
    276      11.7520      0.00000
    277      11.9916      0.00000
    278      12.0687      0.00000
    279      12.0891      0.00000
    280      12.1995      0.00000
    281      12.2943      0.00000
    282      12.4464      0.00000
    283      12.4817      0.00000
    284      12.5856      0.00000
    285      12.7606      0.00000
    286      12.8117      0.00000
    287      12.8263      0.00000
    288      12.8620      0.00000
    289      12.8987      0.00000
    290      12.9712      0.00000
    291      12.9972      0.00000
    292      13.0904      0.00000
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    294      13.1685      0.00000
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    296      13.2975      0.00000
    297      13.3361      0.00000
    298      13.3882      0.00000
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    300      13.4411      0.00000
    301      13.4523      0.00000
    302      13.5124      0.00000
    303      13.5675      0.00000
    304      13.5926      0.00000
    305      13.6628      0.00000
    306      13.7199      0.00000
    307      13.7517      0.00000
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    310      13.8531      0.00000
    311      13.9678      0.00000
    312      14.0484      0.00000
    313      14.2469      0.00000
    314      14.3423      0.00000
    315      14.3942      0.00000
    316      14.5255      0.00000
    317      14.5721      0.00000
    318      14.6235      0.00000
    319      14.8011      0.00000
    320      14.8786      0.00000
    321      15.0028      0.00000
    322      15.0530      0.00000
    323      15.0986      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6656      1.00000
      2     -51.6652      1.00000
      3     -51.6652      1.00000
      4     -51.6642      1.00000
      5     -51.6642      1.00000
      6     -51.6638      1.00000
      7     -51.6278      1.00000
      8     -51.6274      1.00000
      9     -51.6274      1.00000
     10     -51.6248      1.00000
     11     -51.6248      1.00000
     12     -51.6244      1.00000
     13     -51.6207      1.00000
     14     -51.6170      1.00000
     15     -51.6170      1.00000
     16     -51.6063      1.00000
     17     -51.6063      1.00000
     18     -51.6060      1.00000
     19     -51.6048      1.00000
     20     -51.6026      1.00000
     21     -51.6026      1.00000
     22     -51.5990      1.00000
     23     -51.5990      1.00000
     24     -51.5976      1.00000
     25     -51.5922      1.00000
     26     -51.5920      1.00000
     27     -51.5920      1.00000
     28     -51.5910      1.00000
     29     -51.5910      1.00000
     30     -51.5908      1.00000
     31     -51.5860      1.00000
     32     -51.5854      1.00000
     33     -51.5854      1.00000
     34     -51.5743      1.00000
     35     -51.5742      1.00000
     36     -51.5742      1.00000
     37     -51.5740      1.00000
     38     -51.5740      1.00000
     39     -51.5689      1.00000
     40     -51.5535      1.00000
     41     -51.5535      1.00000
     42     -51.5535      1.00000
     43     -51.5530      1.00000
     44     -51.5525      1.00000
     45     -51.5525      1.00000
     46     -51.4826      1.00000
     47     -51.4826      1.00000
     48     -51.4826      1.00000
     49      -8.2711      1.00000
     50      -8.2654      1.00000
     51      -8.2654      1.00000
     52      -8.2345      1.00000
     53      -7.8145      1.00000
     54      -7.7822      1.00000
     55      -7.7822      1.00000
     56      -7.5471      1.00000
     57      -6.8599      1.00000
     58      -6.8599      1.00000
     59      -6.8193      1.00000
     60      -6.7849      1.00000
     61      -6.6375      1.00000
     62      -6.6375      1.00000
     63      -6.5933      1.00000
     64      -6.5915      1.00000
     65      -6.5915      1.00000
     66      -6.5529      1.00000
     67      -6.5528      1.00000
     68      -6.5528      1.00000
     69      -6.5050      1.00000
     70      -6.5050      1.00000
     71      -6.4195      1.00000
     72      -6.4195      1.00000
     73      -6.3663      1.00000
     74      -6.3663      1.00000
     75      -6.3448      1.00000
     76      -6.0449      1.00000
     77      -5.9902      1.00000
     78      -5.9902      1.00000
     79      -5.9144      1.00000
     80      -5.8617      1.00000
     81      -0.7525      1.00000
     82      -0.6527      1.00000
     83      -0.6527      1.00000
     84      -0.4815      1.00000
     85      -0.4041      1.00000
     86      -0.4041      1.00000
     87      -0.2830      1.00000
     88       0.3555      1.00000
     89       0.3694      1.00000
     90       0.3694      1.00000
     91       0.4533      1.00000
     92       0.5022      1.00000
     93       0.5022      1.00000
     94       0.5523      1.00000
     95       0.5542      1.00000
     96       0.5542      1.00000
     97       0.8775      1.00000
     98       0.9568      1.00000
     99       0.9568      1.00000
    100       0.9825      1.00000
    101       1.0017      1.00000
    102       1.0017      1.00000
    103       1.0546      1.00000
    104       1.0546      1.00000
    105       1.1595      1.00000
    106       1.1595      1.00000
    107       1.3424      1.00000
    108       1.4727      1.00000
    109       1.6651      1.00000
    110       1.6651      1.00000
    111       1.7903      1.00000
    112       1.8376      1.00000
    113       1.8955      1.00000
    114       1.8989      1.00000
    115       1.8989      1.00000
    116       1.9265      1.00000
    117       1.9265      1.00000
    118       1.9901      1.00000
    119       1.9901      1.00000
    120       2.0256      1.00000
    121       2.3322      1.00000
    122       2.3503      1.00000
    123       2.3503      1.00000
    124       2.3857      1.00000
    125       2.4434      1.00000
    126       2.4434      1.00000
    127       2.5244      1.00000
    128       2.5244      1.00000
    129       2.5293      1.00000
    130       2.5427      1.00000
    131       2.5680      1.00000
    132       2.5680      1.00000
    133       2.5856      1.00000
    134       2.5856      1.00000
    135       2.6341      1.00000
    136       2.6386      1.00000
    137       2.6386      1.00000
    138       2.7162      1.00000
    139       2.7297      1.00000
    140       2.7297      1.00000
    141       2.7883      1.00000
    142       2.8654      1.00000
    143       2.8654      1.00000
    144       2.8674      1.00000
    145       2.9443      1.00000
    146       2.9443      1.00000
    147       3.0101      1.00000
    148       3.0101      1.00000
    149       3.0545      1.00000
    150       3.0545      1.00000
    151       3.0557      1.00000
    152       3.0811      1.00000
    153       3.4206      1.00000
    154       3.4206      1.00000
    155       3.5042      1.00000
    156       3.6292      1.00000
    157       3.7180      1.00000
    158       3.7180      1.00000
    159       3.7788      1.00000
    160       3.8132      1.00000
    161       3.8132      1.00000
    162       4.0736      1.00000
    163       4.0736      1.00000
    164       4.2467      1.00000
    165       4.4594      1.00000
    166       4.5758      1.00000
    167       4.5770      1.00000
    168       4.5770      1.00000
    169       4.8357      1.00000
    170       4.8547      1.00000
    171       4.8547      1.00000
    172       4.9137      1.00000
    173       4.9137      1.00000
    174       4.9695      1.00000
    175       4.9695      1.00000
    176       5.0099      1.00000
    177       5.1696      1.00000
    178       5.1696      1.00000
    179       5.1862      1.00000
    180       5.2068      1.00000
    181       5.2068      1.00000
    182       5.2184      1.00000
    183       5.2184      1.00000
    184       5.2215      1.00000
    185       5.3303      1.00000
    186       5.3303      1.00000
    187       5.3615      1.00000
    188       5.4476      1.00000
    189       5.5301      1.00000
    190       5.5301      1.00000
    191       5.5522      1.00000
    192       5.5701      1.00000
    193       5.5701      1.00000
    194       5.5739      1.00000
    195       5.6291      1.00000
    196       5.6291      1.00000
    197       5.6390      1.00000
    198       5.6390      1.00000
    199       5.6455      1.00000
    200       5.6458      1.00000
    201       5.6530      1.00000
    202       5.6589      1.00000
    203       5.6630      1.00000
    204       5.6630      1.00000
    205       5.7535      1.00000
    206       5.7535      1.00000
    207       5.7783      1.00000
    208       5.7816      1.00000
    209       5.7816      1.00000
    210       5.8988      1.00000
    211       5.8988      1.00000
    212       5.9008      1.00000
    213       5.9110      1.00000
    214       5.9365      1.00000
    215       5.9365      1.00000
    216       5.9555      1.00000
    217       5.9717      1.00000
    218       5.9717      1.00000
    219       6.0312      1.00000
    220       6.0312      1.00000
    221       6.0418      1.00000
    222       6.0418      1.00000
    223       6.0685      1.00000
    224       6.0887      1.00000
    225       7.1004      0.26731
    226       7.1192      0.20940
    227       7.1192      0.17091
    228       7.3291     -0.07299
    229       7.3629     -0.03367
    230       7.3629     -0.03194
    231       7.3660     -0.02396
    232       7.4284     -0.02809
    233       7.4284     -0.01760
    234       7.4681     -0.00262
    235       7.4681     -0.00199
    236       7.5178     -0.00017
    237       7.5178      0.00000
    238       7.5529      0.00000
    239       7.5797      0.00000
    240       7.6061      0.00000
    241       7.6061      0.00000
    242       7.7280      0.00000
    243       7.7280      0.00000
    244       7.7544      0.00000
    245       7.8486      0.00000
    246       7.9008      0.00000
    247       7.9008      0.00000
    248       7.9311      0.00000
    249       8.1310      0.00000
    250       8.1310      0.00000
    251       8.1383      0.00000
    252       8.1718      0.00000
    253       8.1718      0.00000
    254       8.3059      0.00000
    255       8.3489      0.00000
    256       8.3489      0.00000
    257       9.2439      0.00000
    258       9.5955      0.00000
    259       9.5955      0.00000
    260       9.7033      0.00000
    261       9.9923      0.00000
    262      10.2322      0.00000
    263      10.2322      0.00000
    264      10.2859      0.00000
    265      10.3139      0.00000
    266      10.3139      0.00000
    267      10.3319      0.00000
    268      10.6707      0.00000
    269      10.6707      0.00000
    270      10.9461      0.00000
    271      10.9461      0.00000
    272      11.0794      0.00000
    273      11.4812      0.00000
    274      11.4812      0.00000
    275      11.5251      0.00000
    276      11.7339      0.00000
    277      11.7339      0.00000
    278      11.7361      0.00000
    279      11.7728      0.00000
    280      11.9794      0.00000
    281      11.9794      0.00000
    282      12.0013      0.00000
    283      12.0450      0.00000
    284      12.0450      0.00000
    285      12.1997      0.00000
    286      12.4624      0.00000
    287      12.4879      0.00000
    288      12.4879      0.00000
    289      12.6884      0.00000
    290      12.8426      0.00000
    291      12.8426      0.00000
    292      13.3326      0.00000
    293      13.3326      0.00000
    294      13.4334      0.00000
    295      13.4970      0.00000
    296      13.5605      0.00000
    297      13.5605      0.00000
    298      13.5605      0.00000
    299      13.6529      0.00000
    300      13.6529      0.00000
    301      13.6536      0.00000
    302      13.8357      0.00000
    303      13.8357      0.00000
    304      13.9019      0.00000
    305      13.9019      0.00000
    306      14.0712      0.00000
    307      14.3072      0.00000
    308      14.3072      0.00000
    309      14.5316      0.00000
    310      14.5316      0.00000
    311      14.6399      0.00000
    312      14.6740      0.00000
    313      14.7088      0.00000
    314      14.7088      0.00000
    315      14.7875      0.00000
    316      14.8456      0.00000
    317      14.8603      0.00000
    318      14.8603      0.00000
    319      15.0730      0.00000
    320      15.0753      0.00000
    321      15.1017      0.00000
    322      15.1256      0.00000
    323      15.1708      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.503  14.495   0.000   0.000   0.000   0.000   0.000   0.000
 14.495  24.710   0.000   0.000   0.000   0.001   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
 pseudopotential strength for first ion, spin component:           2
  8.503  14.495   0.000   0.000   0.000   0.000   0.000   0.000
 14.495  24.710   0.000   0.000   0.000   0.001   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
  3.671  -1.021  -0.001  -0.001  -0.002   0.000   0.000   0.000
 -1.021   0.339   0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.001   0.000   1.211   0.000  -0.005  -0.086   0.000   0.000
 -0.001   0.000   0.000   1.211  -0.005   0.000  -0.086   0.000
 -0.002   0.001  -0.005  -0.005   1.227   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
  0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.387   0.361   0.000   0.748
    2        0.387   0.362   0.000   0.748
    3        0.386   0.359   0.000   0.745
    4        0.386   0.360   0.000   0.746
    5        0.386   0.362   0.000   0.748
    6        0.386   0.362   0.000   0.748
    7        0.412   0.377   0.000   0.789
    8        0.419   6.521   7.387  14.327
    9        0.418   6.519   7.394  14.332
   10        0.415   6.517   7.395  14.327
   11        0.412   6.511   7.429  14.352
   12        0.415   6.507   7.442  14.364
   13        0.418   6.519   7.383  14.321
   14        0.418   6.520   7.459  14.398
   15        0.417   6.518   7.467  14.402
   16        0.415   6.516   7.406  14.338
   17        0.418   6.521   7.470  14.408
   18        0.419   6.521   7.369  14.309
   19        0.415   6.507   7.421  14.344
   20        0.419   6.521   7.385  14.325
   21        0.419   6.522   7.413  14.354
   22        0.415   6.515   7.449  14.379
   23        0.414   6.507   7.428  14.349
   24        1.329   2.414   0.000   3.743
   25        1.327   2.386   0.000   3.713
   26        1.350   2.306   0.000   3.656
   27        1.327   2.380   0.000   3.707
   28        1.329   2.414   0.000   3.743
   29        1.327   2.385   0.000   3.712
   30        1.329   2.415   0.000   3.745
   31        1.360   2.295   0.000   3.654
   32        1.328   2.388   0.000   3.717
   33        1.326   2.386   0.000   3.712
   34        1.328   2.387   0.000   3.715
   35        1.327   2.391   0.000   3.717
   36        1.330   2.376   0.000   3.705
   37        1.359   2.296   0.000   3.655
   38        1.330   2.388   0.000   3.718
   39        1.327   2.380   0.000   3.707
   40        1.330   2.378   0.000   3.707
   41        1.326   2.391   0.000   3.717
   42        1.328   2.386   0.000   3.714
   43        1.359   2.302   0.000   3.661
   44        1.329   2.386   0.000   3.715
   45        1.328   2.380   0.000   3.708
   46        1.329   2.388   0.000   3.717
   47        1.327   2.385   0.000   3.712
   48        1.329   2.389   0.000   3.718
   49        1.328   2.385   0.000   3.714
   50        1.330   2.378   0.000   3.708
   51        1.328   2.386   0.000   3.714
   52        1.358   2.292   0.000   3.650
   53        1.328   2.386   0.000   3.715
   54        1.327   2.387   0.000   3.714
   55        1.327   2.386   0.000   3.713
--------------------------------------------------
tot         52.039 182.780 118.698 353.517
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000   0.000  -0.000
    7       -0.000   0.000   0.000   0.000
    8        0.000   0.000   0.001   0.001
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.001   0.001
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.001   0.001
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.001   0.001
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000  -0.000  -0.001  -0.001
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.001   0.001
   22        0.000   0.000   0.001   0.001
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000  -0.000
   36        0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45        0.000  -0.000   0.000   0.000
   46        0.000  -0.000   0.000  -0.000
   47        0.000  -0.000   0.000   0.000
   48        0.000  -0.000   0.000  -0.000
   49        0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.005   0.005
 
    CHARGE:  cpu time    0.7145: real time    0.7183
    FORLOC:  cpu time    0.0567: real time    0.0570
    FORNL :  cpu time    4.5533: real time    4.5788
    STRESS:  cpu time   13.6440: real time   13.7202
    FORCOR:  cpu time    0.3405: real time    0.3421
    FORHAR:  cpu time    0.0839: real time    0.0844
    MIXING:  cpu time    0.0157: real time    0.0158
    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   -9873.71729 -9873.71729 -9873.71729    90.54462   -90.54462    90.54462
  Hartree  7603.18793  7603.18793  7603.18793    46.58696   -46.58696    46.58696
  E(xc)   -2320.61723 -2320.61723 -2320.61723    -0.06692     0.06692    -0.06692
  Local   -5110.72110 -5110.72110 -5110.72110  -134.41366   134.41366  -134.41366
  n-local  1923.46460  1927.53043  1932.26024     2.67164    -2.46653     2.60395
  augment  1768.57777  1768.57777  1768.57777     0.15300    -0.15300     0.15300
  Kinetic  4720.06641  4741.99093  4749.37515    -4.08132     4.91124    -4.40476
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.51311     1.51311     1.51311     0.91894    -0.91894     0.91894
  in kB       2.73778     2.73778     2.73778     1.66270    -1.66270     1.66270
  external pressure =        2.74 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
 -----------------------------------------------------------------------------------------------
   -.116E+01 -.596E+00 -.596E+00   0.113E+01 0.528E+00 0.528E+00   0.321E-01 0.444E-01 0.444E-01   0.249E-03 0.206E-03 0.206E-03
   0.243E+01 0.214E+01 0.214E+01   -.263E+01 -.234E+01 -.234E+01   0.202E+00 0.225E+00 0.225E+00   -.321E-03 -.233E-03 -.233E-03
   0.596E+00 -.596E+00 0.116E+01   -.528E+00 0.528E+00 -.113E+01   -.444E-01 0.444E-01 -.321E-01   -.206E-03 0.206E-03 -.249E-03
   0.596E+00 0.116E+01 -.596E+00   -.528E+00 -.113E+01 0.528E+00   -.444E-01 -.321E-01 0.444E-01   -.206E-03 -.249E-03 0.206E-03
   -.214E+01 -.243E+01 0.214E+01   0.234E+01 0.263E+01 -.234E+01   -.225E+00 -.202E+00 0.225E+00   0.233E-03 0.321E-03 -.233E-03
   -.214E+01 0.214E+01 -.243E+01   0.234E+01 -.234E+01 0.263E+01   -.225E+00 0.225E+00 -.202E+00   0.233E-03 -.233E-03 0.321E-03
   -.118E+02 0.118E+02 0.118E+02   0.122E+02 -.122E+02 -.122E+02   -.192E+00 0.192E+00 0.192E+00   -.254E-03 0.254E-03 0.254E-03
   0.393E+02 0.283E+02 0.332E+02   -.395E+02 -.262E+02 -.332E+02   0.163E+00 -.227E+01 0.718E-03   0.217E-04 0.129E-02 -.142E-02
   -.404E+02 -.206E+02 0.404E+02   0.406E+02 0.181E+02 -.406E+02   -.206E+00 0.248E+01 0.206E+00   0.298E-02 0.728E-03 -.298E-02
   -.136E+01 0.136E+01 -.138E+02   0.162E+01 -.162E+01 0.161E+02   -.101E+00 0.101E+00 -.207E+01   -.278E-02 0.278E-02 -.199E-02
   0.522E+01 -.522E+01 -.522E+01   -.540E+01 0.540E+01 0.540E+01   0.168E+00 -.168E+00 -.168E+00   -.383E-04 0.383E-04 0.383E-04
   0.369E+02 -.369E+02 -.276E+02   -.370E+02 0.370E+02 0.242E+02   0.146E+00 -.146E+00 0.333E+01   -.185E-03 0.185E-03 -.254E-03
   -.404E+02 0.404E+02 -.206E+02   0.406E+02 -.406E+02 0.181E+02   -.206E+00 0.206E+00 0.248E+01   0.298E-02 -.298E-02 0.728E-03
   -.283E+02 -.393E+02 0.332E+02   0.262E+02 0.395E+02 -.332E+02   0.227E+01 -.163E+00 0.718E-03   -.129E-02 -.217E-04 -.142E-02
   0.206E+02 0.404E+02 0.404E+02   -.181E+02 -.406E+02 -.406E+02   -.248E+01 0.206E+00 0.206E+00   -.728E-03 -.298E-02 -.298E-02
   -.136E+01 -.138E+02 0.136E+01   0.162E+01 0.161E+02 -.162E+01   -.101E+00 -.207E+01 0.101E+00   -.278E-02 -.199E-02 0.278E-02
   -.283E+02 0.332E+02 -.393E+02   0.262E+02 -.332E+02 0.395E+02   0.227E+01 0.718E-03 -.163E+00   -.129E-02 -.142E-02 -.217E-04
   0.393E+02 0.332E+02 0.283E+02   -.395E+02 -.332E+02 -.262E+02   0.163E+00 0.718E-03 -.227E+01   0.217E-04 -.142E-02 0.129E-02
   0.369E+02 -.276E+02 -.369E+02   -.370E+02 0.242E+02 0.370E+02   0.146E+00 0.333E+01 -.146E+00   -.185E-03 -.254E-03 0.185E-03
   -.332E+02 -.393E+02 0.283E+02   0.332E+02 0.395E+02 -.262E+02   -.718E-03 -.163E+00 -.227E+01   0.142E-02 -.217E-04 0.129E-02
   -.332E+02 0.283E+02 -.393E+02   0.332E+02 -.262E+02 0.395E+02   -.718E-03 -.227E+01 -.163E+00   0.142E-02 0.129E-02 -.217E-04
   0.138E+02 0.136E+01 0.136E+01   -.161E+02 -.162E+01 -.162E+01   0.207E+01 0.101E+00 0.101E+00   0.199E-02 0.278E-02 0.278E-02
   0.276E+02 -.369E+02 -.369E+02   -.242E+02 0.370E+02 0.370E+02   -.333E+01 -.146E+00 -.146E+00   0.254E-03 0.185E-03 0.185E-03
   -.181E+03 -.171E+03 0.181E+03   0.182E+03 0.171E+03 -.182E+03   -.111E+01 -.179E+00 0.111E+01   -.935E-03 0.275E-03 0.935E-03
   0.191E+03 -.191E+03 0.197E+03   -.191E+03 0.191E+03 -.197E+03   0.811E-01 -.811E-01 -.301E+00   0.458E-04 -.458E-04 -.198E-02
   0.202E+03 -.202E+03 -.202E+03   -.204E+03 0.204E+03 0.204E+03   0.206E+01 -.206E+01 -.206E+01   -.186E-03 0.186E-03 0.186E-03
   -.197E+03 -.191E+03 -.191E+03   0.197E+03 0.191E+03 0.191E+03   0.301E+00 -.811E-01 -.811E-01   0.198E-02 -.458E-04 -.458E-04
   -.181E+03 0.181E+03 -.171E+03   0.182E+03 -.182E+03 0.171E+03   -.111E+01 0.111E+01 -.179E+00   -.935E-03 0.935E-03 0.275E-03
   0.191E+03 0.197E+03 -.191E+03   -.191E+03 -.197E+03 0.191E+03   0.811E-01 -.301E+00 -.811E-01   0.458E-04 -.198E-02 -.458E-04
   0.171E+03 0.181E+03 0.181E+03   -.171E+03 -.182E+03 -.182E+03   0.179E+00 0.111E+01 0.111E+01   -.275E-03 0.935E-03 0.935E-03
   -.221E+03 0.221E+03 0.221E+03   0.225E+03 -.225E+03 -.225E+03   -.339E+01 0.339E+01 0.339E+01   0.762E-03 -.762E-03 -.762E-03
   -.176E+03 -.176E+03 0.188E+03   0.176E+03 0.176E+03 -.187E+03   -.638E-01 0.630E-02 -.357E+00   0.210E-03 -.609E-03 0.947E-03
   -.190E+03 -.194E+03 -.195E+03   0.190E+03 0.194E+03 0.195E+03   -.186E-02 -.154E+00 0.214E+00   -.664E-03 -.116E-02 -.246E-03
   -.176E+03 0.188E+03 -.176E+03   0.176E+03 -.187E+03 0.176E+03   -.638E-01 -.357E+00 0.630E-02   0.210E-03 0.947E-03 -.609E-03
   -.192E+03 0.197E+03 0.192E+03   0.192E+03 -.197E+03 -.192E+03   -.105E+00 -.586E+00 0.105E+00   -.146E-02 -.191E-03 0.146E-02
   0.191E+03 0.189E+03 0.189E+03   -.191E+03 -.189E+03 -.189E+03   -.195E+00 0.638E-01 0.638E-01   -.199E-02 0.333E-03 0.333E-03
   0.222E+03 0.214E+03 -.222E+03   -.225E+03 -.218E+03 0.225E+03   0.332E+01 0.283E+01 -.332E+01   0.792E-03 -.367E-03 -.792E-03
   0.187E+03 -.177E+03 -.177E+03   -.186E+03 0.177E+03 0.177E+03   -.471E+00 -.412E-01 -.412E-01   -.683E-03 -.142E-02 -.142E-02
   0.195E+03 -.194E+03 0.190E+03   -.195E+03 0.194E+03 -.190E+03   -.214E+00 -.154E+00 0.186E-02   0.246E-03 -.116E-02 0.664E-03
   -.189E+03 -.191E+03 0.189E+03   0.189E+03 0.191E+03 -.189E+03   -.638E-01 0.195E+00 0.638E-01   -.333E-03 0.199E-02 0.333E-03
   -.192E+03 0.192E+03 0.197E+03   0.192E+03 -.192E+03 -.197E+03   -.105E+00 0.105E+00 -.586E+00   -.146E-02 0.146E-02 -.191E-03
   0.176E+03 0.176E+03 0.188E+03   -.176E+03 -.176E+03 -.187E+03   -.630E-02 0.638E-01 -.357E+00   0.609E-03 -.210E-03 0.947E-03
   0.222E+03 -.222E+03 0.214E+03   -.225E+03 0.225E+03 -.218E+03   0.332E+01 -.332E+01 0.283E+01   0.792E-03 -.792E-03 -.367E-03
   0.177E+03 -.187E+03 -.177E+03   -.177E+03 0.186E+03 0.177E+03   0.412E-01 0.471E+00 -.412E-01   0.142E-02 0.683E-03 -.142E-02
   0.195E+03 0.190E+03 -.194E+03   -.195E+03 -.190E+03 0.194E+03   -.214E+00 0.186E-02 -.154E+00   0.246E-03 0.664E-03 -.116E-02
   -.188E+03 0.176E+03 -.176E+03   0.187E+03 -.176E+03 0.176E+03   0.357E+00 0.638E-01 0.630E-02   -.947E-03 -.210E-03 -.609E-03
   -.190E+03 -.195E+03 -.194E+03   0.190E+03 0.195E+03 0.194E+03   -.186E-02 0.214E+00 -.154E+00   -.664E-03 -.246E-03 -.116E-02
   -.188E+03 -.176E+03 0.176E+03   0.187E+03 0.176E+03 -.176E+03   0.357E+00 0.630E-02 0.638E-01   -.947E-03 -.609E-03 -.210E-03
   0.177E+03 -.177E+03 -.187E+03   -.177E+03 0.177E+03 0.186E+03   0.412E-01 -.412E-01 0.471E+00   0.142E-02 -.142E-02 0.683E-03
   -.189E+03 0.189E+03 -.191E+03   0.189E+03 -.189E+03 0.191E+03   -.638E-01 0.638E-01 0.195E+00   -.333E-03 0.333E-03 0.199E-02
   0.176E+03 0.188E+03 0.176E+03   -.176E+03 -.187E+03 -.176E+03   -.630E-02 -.357E+00 0.638E-01   0.609E-03 0.947E-03 -.210E-03
   -.214E+03 -.222E+03 -.222E+03   0.218E+03 0.225E+03 0.225E+03   -.283E+01 -.332E+01 -.332E+01   0.367E-03 -.792E-03 -.792E-03
   -.197E+03 0.192E+03 0.192E+03   0.197E+03 -.192E+03 -.192E+03   0.586E+00 0.105E+00 0.105E+00   0.191E-03 0.146E-02 0.146E-02
   0.194E+03 0.190E+03 -.195E+03   -.194E+03 -.190E+03 0.195E+03   0.154E+00 0.186E-02 0.214E+00   0.116E-02 0.664E-03 -.246E-03
   0.194E+03 -.195E+03 0.190E+03   -.194E+03 0.195E+03 -.190E+03   0.154E+00 0.214E+00 0.186E-02   0.116E-02 -.246E-03 0.664E-03
 -----------------------------------------------------------------------------------------------
   -.147E+01 0.147E+01 0.147E+01   -.227E-12 0.284E-13 -.824E-12   0.146E+01 -.146E+01 -.146E+01   0.199E-02 -.199E-02 -.199E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.003079     -0.023166     -0.023166
      2.38308      7.18444      7.18444        -0.001988      0.021571      0.021571
      4.80136      0.00000      4.80136         0.023166     -0.023166     -0.003079
      4.80136      4.80136      0.00000         0.023166     -0.003079     -0.023166
      7.21965      2.41828      7.18444        -0.021571      0.001988      0.021571
      7.21965      7.18444      2.41828        -0.021571      0.021571      0.001988
      1.90294      2.89842      2.89842         0.207540     -0.207540     -0.207540
      1.22229      1.21202      6.02365        -0.101469     -0.099866      0.038920
      8.38044      8.39071      6.02365        -0.000894      0.016049      0.000894
      3.60358      1.19778      8.40495         0.163085     -0.163085      0.290180
      5.99914      8.40495      8.40495        -0.012514      0.012514      0.012514
      1.22229      3.57908      8.39071         0.038964     -0.038964     -0.055365
      8.38044      6.02365      8.39071        -0.000894      0.000894      0.016049
      3.58935      3.57908      6.02365         0.099866      0.101469      0.038920
      6.01338      6.02365      6.02365        -0.016049      0.000894      0.000894
      3.60358      8.40495      1.19778         0.163085      0.290180     -0.163085
      3.58935      6.02365      3.57908         0.099866      0.038920      0.101469
      1.22229      6.02365      1.21202        -0.101469      0.038920     -0.099866
      1.22229      8.39071      3.57908         0.038964     -0.055365     -0.038964
      8.38044      3.57908      1.21202        -0.038920      0.101469     -0.099866
      8.38044      1.21202      3.57908        -0.038920     -0.099866      0.101469
      5.99914      1.19778      1.19778        -0.290180     -0.163085     -0.163085
      6.01338      3.57908      3.57908         0.055365     -0.038964     -0.038964
      1.06020      1.09119      3.74116        -0.518184     -0.524780      0.518184
      6.12750      8.27659      6.14297        -0.007946      0.007946     -0.017258
      3.72392      1.07744      1.07744         0.010725     -0.010725     -0.010725
      8.26112      8.27659      8.27659         0.017258      0.007946      0.007946
      1.06020      3.74116      1.09119        -0.518184      0.518184     -0.524780
      6.12750      6.14297      8.27659        -0.007946     -0.017258      0.007946
      3.71018      3.74116      3.74116         0.524780      0.518184      0.518184
      8.24038      6.16370      6.16370         0.000064     -0.000064     -0.000064
      1.06020      5.86156      8.51154         0.008562      0.014967      0.012934
      3.47523      8.27659      3.45975         0.005179      0.000850     -0.019608
      1.06020      8.51154      5.86156         0.008562      0.012934      0.014967
      3.47523      6.14297      1.32613         0.014691     -0.063910     -0.014691
      3.72392      8.52528      8.52528         0.025677      0.054620      0.054620
      1.36234      6.16370      3.43902         0.015568     -0.250543     -0.015568
      3.71018      5.86156      5.86156         0.004233      0.037557      0.037557
      1.34161      8.27659      1.32613         0.019608      0.000850     -0.005179
      5.87880      1.07744      8.52528        -0.054620     -0.025677      0.054620
      3.47523      1.32613      6.14297         0.014691     -0.014691     -0.063910
      8.54252      3.74116      8.51154        -0.014967     -0.008562      0.012934
      1.36234      3.43902      6.16370         0.015568     -0.015568     -0.250543
      8.54252      1.09119      5.86156        -0.037557     -0.004233      0.037557
      1.34161      1.32613      8.27659         0.019608     -0.005179      0.000850
      5.89255      3.74116      5.86156        -0.012934     -0.008562      0.014967
      3.47523      3.45975      8.27659         0.005179     -0.019608      0.000850
      5.89255      5.86156      3.74116        -0.012934      0.014967     -0.008562
      8.54252      5.86156      1.09119        -0.037557      0.037557     -0.004233
      5.87880      8.52528      1.07744        -0.054620      0.054620     -0.025677
      8.54252      8.51154      3.74116        -0.014967      0.012934     -0.008562
      8.24038      3.43902      3.43902         0.250543     -0.015568     -0.015568
      8.26112      1.32613      1.32613         0.063910     -0.014691     -0.014691
      6.12750      1.32613      3.45975        -0.000850     -0.005179     -0.019608
      6.12750      3.45975      1.32613        -0.000850     -0.019608     -0.005179
 -----------------------------------------------------------------------------------
    total drift:                               -0.000358      0.000355      0.000357


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.43400796 eV

  energy  without entropy=     -299.43400796  energy(sigma->0) =     -299.43400796
 


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


    POTLOK:  cpu time    0.3460: real time    0.3479


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


  energy of chain is (eV)         0.000000 for this image         0.000000
  tangential force (eV/A)        -0.359471
  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        -0.207540      0.207540      0.207540
      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)
 ----------------------------------------------
      0.00308     -0.02317     -0.02317
     -0.00199      0.02157      0.02157
      0.02317     -0.02317     -0.00308
      0.02317     -0.00308     -0.02317
     -0.02157      0.00199      0.02157
     -0.02157      0.02157      0.00199
     -0.00000      0.00000      0.00000
     -0.10147     -0.09987      0.03892
     -0.00089      0.01605      0.00089
      0.16309     -0.16309      0.29018
     -0.01251      0.01251      0.01251
      0.03896     -0.03896     -0.05537
     -0.00089      0.00089      0.01605
      0.09987      0.10147      0.03892
     -0.01605      0.00089      0.00089
      0.16309      0.29018     -0.16309
      0.09987      0.03892      0.10147
     -0.10147      0.03892     -0.09987
      0.03896     -0.05537     -0.03896
     -0.03892      0.10147     -0.09987
     -0.03892     -0.09987      0.10147
     -0.29018     -0.16309     -0.16309
      0.05537     -0.03896     -0.03896
     -0.51818     -0.52478      0.51818
     -0.00795      0.00795     -0.01726
      0.01072     -0.01072     -0.01072
      0.01726      0.00795      0.00795
     -0.51818      0.51818     -0.52478
     -0.00795     -0.01726      0.00795
      0.52478      0.51818      0.51818
      0.00006     -0.00006     -0.00006
      0.00856      0.01497      0.01293
      0.00518      0.00085     -0.01961
      0.00856      0.01293      0.01497
      0.01469     -0.06391     -0.01469
      0.02568      0.05462      0.05462
      0.01557     -0.25054     -0.01557
      0.00423      0.03756      0.03756
      0.01961      0.00085     -0.00518
     -0.05462     -0.02568      0.05462
      0.01469     -0.01469     -0.06391
     -0.01497     -0.00856      0.01293
      0.01557     -0.01557     -0.25054
     -0.03756     -0.00423      0.03756
      0.01961     -0.00518      0.00085
     -0.01293     -0.00856      0.01497
      0.00518     -0.01961      0.00085
     -0.01293      0.01497     -0.00856
     -0.03756      0.03756     -0.00423
     -0.05462      0.05462     -0.02568
     -0.01497      0.01293     -0.00856
      0.25054     -0.01557     -0.01557
      0.06391     -0.01469     -0.01469
     -0.00085     -0.00518     -0.01961
     -0.00085     -0.01961     -0.00518
 ----------------------------------------------
 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   48.1793: real time   48.3649
    FEWALD:  cpu time    0.0014: real time    0.0014

 real space projection operators:
  total allocation   :      16155.67 KBytes
  max/ min on nodes  :       1377.19       1313.53

    ORTHCH:  cpu time    1.8790: real time    1.8914
     LOOP+:  cpu time  708.6210: real time  712.5035


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


    POTLOK:  cpu time    0.3319: real time    0.3373
    SETDIJ:  cpu time    0.0278: real time    0.0279
     EDDAV:  cpu time   24.0724: real time   24.2059
 BZINTS: Fermi energy:  6.993271;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542167
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.7055: real time    0.7092
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time   25.1483: real time   25.2909

 eigenvalue-minimisations  :  7164
 total energy-change (2. order) : 0.2330461E+00  (-0.1052747E+01)
 number of electron     452.9999997 magnetization       0.0050948
 augmentation part      132.0210728 magnetization       0.0038808

 Broyden mixing:
  rms(total) = 0.20199E+00    rms(broyden)= 0.20131E+00
  rms(prec ) = 0.21414E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29589.01219261
  -Hartree energ DENC   =    -22841.10831466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.65486578
  PAW double counting   =     63402.53476519   -66246.33402327
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.94204347
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.20096098 eV

  energy without entropy =     -299.20096098  energy(sigma->0) =     -299.20096098


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




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


    POTLOK:  cpu time    0.3226: real time    0.3246
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time   19.5747: real time   19.6843
 BZINTS: Fermi energy:  7.001099;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.544820
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.6809: real time    0.6840
    MIXING:  cpu time    0.0051: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time   20.6128: real time   20.7277

 eigenvalue-minimisations  :  5552
 total energy-change (2. order) :-0.3420767E+00  (-0.3502804E+00)
 number of electron     452.9999997 magnetization       0.0047248
 augmentation part      131.9118202 magnetization       0.0038098

 Broyden mixing:
  rms(total) = 0.12842E+00    rms(broyden)= 0.12836E+00
  rms(prec ) = 0.16629E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6911
  0.6911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29589.01219261
  -Hartree energ DENC   =    -22843.88088269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.71208678
  PAW double counting   =     63503.91557331   -66348.24739866
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.03620582
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.54303764 eV

  energy without entropy =     -299.54303764  energy(sigma->0) =     -299.54303764


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




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


    POTLOK:  cpu time    0.2709: real time    0.2726
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time   21.7853: real time   21.9065
 BZINTS: Fermi energy:  6.985656;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523848
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.7063: real time    0.7100
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time   22.7982: real time   22.9249

 eigenvalue-minimisations  :  6320
 total energy-change (2. order) :-0.2588868E-01  (-0.3166321E-01)
 number of electron     452.9999996 magnetization       0.0045305
 augmentation part      132.0447622 magnetization       0.0036908

 Broyden mixing:
  rms(total) = 0.28125E+00    rms(broyden)= 0.28110E+00
  rms(prec ) = 0.40614E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4655
  0.7628  0.1683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29589.01219261
  -Hartree energ DENC   =    -22840.44425430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59092104
  PAW double counting   =     63483.93648031   -66327.56432817
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4364.08153465
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.56892632 eV

  energy without entropy =     -299.56892632  energy(sigma->0) =     -299.56892632


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




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


    POTLOK:  cpu time    0.2857: real time    0.2879
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time   20.7017: real time   20.8169
 BZINTS: Fermi energy:  6.992571;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.544925
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.6988: real time    0.7023
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time   21.7225: real time   21.8435

 eigenvalue-minimisations  :  5952
 total energy-change (2. order) : 0.2323842E-01  (-0.1828706E-01)
 number of electron     452.9999997 magnetization       0.0043442
 augmentation part      132.0323358 magnetization       0.0033552

 Broyden mixing:
  rms(total) = 0.89548E-01    rms(broyden)= 0.89247E-01
  rms(prec ) = 0.11961E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4590
  0.6189  0.6189  0.1392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29589.01219261
  -Hartree energ DENC   =    -22840.88835985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59618559
  PAW double counting   =     63477.38021491   -66321.05155492
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4363.57596307
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.54568790 eV

  energy without entropy =     -299.54568790  energy(sigma->0) =     -299.54568790


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




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


    POTLOK:  cpu time    0.3057: real time    0.3076
    SETDIJ:  cpu time    0.0277: real time    0.0278
     EDDAV:  cpu time   21.6320: real time   21.7525
 BZINTS: Fermi energy:  6.994740;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.540761
       DOS:  cpu time    0.0033: real time    0.0033
    CHARGE:  cpu time    0.7140: real time    0.7177
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time   22.6894: real time   22.8156

 eigenvalue-minimisations  :  6304
 total energy-change (2. order) : 0.5615807E-02  (-0.2704558E-02)
 number of electron     452.9999996 magnetization       0.0039087
 augmentation part      131.9667550 magnetization       0.0031000

 Broyden mixing:
  rms(total) = 0.87126E-01    rms(broyden)= 0.87079E-01
  rms(prec ) = 0.11752E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5452
  0.9246  0.9246  0.1333  0.1984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29589.01219261
  -Hartree energ DENC   =    -22842.65694695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.64150561
  PAW double counting   =     63472.29769922   -66316.28003992
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.53607950
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.54007209 eV

  energy without entropy =     -299.54007209  energy(sigma->0) =     -299.54007209


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




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


    POTLOK:  cpu time    0.2972: real time    0.2989
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time   21.9457: real time   22.0690
 BZINTS: Fermi energy:  7.000737;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542292
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.7025: real time    0.7061
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time   22.9826: real time   23.1114

 eigenvalue-minimisations  :  6448
 total energy-change (2. order) : 0.5337361E-03  (-0.1145039E-02)
 number of electron     452.9999997 magnetization       0.0035531
 augmentation part      131.9147547 magnetization       0.0028020

 Broyden mixing:
  rms(total) = 0.45735E-01    rms(broyden)= 0.45709E-01
  rms(prec ) = 0.55618E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6064
  1.1195  1.1195  0.4662  0.1938  0.1329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29589.01219261
  -Hartree energ DENC   =    -22843.96736533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.67050557
  PAW double counting   =     63458.91449058   -66303.13989250
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.01106613
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.53953835 eV

  energy without entropy =     -299.53953835  energy(sigma->0) =     -299.53953835


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




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


    POTLOK:  cpu time    0.2963: real time    0.2981
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time   21.4573: real time   21.5740
 BZINTS: Fermi energy:  6.993054;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.543812
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.7108: real time    0.7144
    MIXING:  cpu time    0.0084: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time   22.5026: real time   22.6248

 eigenvalue-minimisations  :  6256
 total energy-change (2. order) :-0.5764205E-03  (-0.5117133E-03)
 number of electron     452.9999997 magnetization       0.0030329
 augmentation part      132.0047795 magnetization       0.0023690

 Broyden mixing:
  rms(total) = 0.41497E-01    rms(broyden)= 0.41480E-01
  rms(prec ) = 0.55200E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6827
  1.4228  1.4228  0.7062  0.1327  0.1882  0.2234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29589.01219261
  -Hartree energ DENC   =    -22841.40205828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59361711
  PAW double counting   =     63446.02473328   -66289.80956320
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.94063314
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.54011478 eV

  energy without entropy =     -299.54011478  energy(sigma->0) =     -299.54011478


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




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


    POTLOK:  cpu time    0.3038: real time    0.3055
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time   21.0093: real time   21.1273
 BZINTS: Fermi energy:  6.988963;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.540679
       DOS:  cpu time    0.0034: real time    0.0035
    CHARGE:  cpu time    0.7175: real time    0.7212
    MIXING:  cpu time    0.0092: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time   22.0700: real time   22.1936

 eigenvalue-minimisations  :  6112
 total energy-change (2. order) : 0.7437947E-03  (-0.6213159E-03)
 number of electron     452.9999997 magnetization       0.0023753
 augmentation part      132.0465410 magnetization       0.0018285

 Broyden mixing:
  rms(total) = 0.38456E-01    rms(broyden)= 0.38432E-01
  rms(prec ) = 0.54406E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7131
  2.2404  0.9741  0.9628  0.3244  0.1323  0.1936  0.1642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29589.01219261
  -Hartree energ DENC   =    -22840.34633978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.55945585
  PAW double counting   =     63432.31700037   -66275.91329705
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4364.14997982
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.53937098 eV

  energy without entropy =     -299.53937098  energy(sigma->0) =     -299.53937098


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




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


    POTLOK:  cpu time    0.3204: real time    0.3224
    SETDIJ:  cpu time    0.0271: real time    0.0272
     EDDAV:  cpu time   22.1956: real time   22.3206
 BZINTS: Fermi energy:  6.994351;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542291
       DOS:  cpu time    0.0033: real time    0.0033
    CHARGE:  cpu time    0.7133: real time    0.7170
    MIXING:  cpu time    0.0087: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time   23.2684: real time   23.3993

 eigenvalue-minimisations  :  6536
 total energy-change (2. order) : 0.6340480E-03  (-0.2255337E-03)
 number of electron     452.9999997 magnetization       0.0020187
 augmentation part      131.9887531 magnetization       0.0016021

 Broyden mixing:
  rms(total) = 0.75018E-02    rms(broyden)= 0.74761E-02
  rms(prec ) = 0.84759E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7299
  2.3138  0.9839  0.8618  0.8618  0.3294  0.1324  0.1928  0.1632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29589.01219261
  -Hartree energ DENC   =    -22841.92420511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59903382
  PAW double counting   =     63421.57687555   -66265.44494856
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.33928208
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.53873693 eV

  energy without entropy =     -299.53873693  energy(sigma->0) =     -299.53873693


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




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


    POTLOK:  cpu time    0.3183: real time    0.3203
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time   22.5487: real time   22.6737
 BZINTS: Fermi energy:  6.994726;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542396
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.7062: real time    0.7099
    MIXING:  cpu time    0.0086: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time   23.6115: real time   23.7425

 eigenvalue-minimisations  :  6672
 total energy-change (2. order) :-0.2350355E-03  (-0.4840442E-04)
 number of electron     452.9999997 magnetization       0.0018728
 augmentation part      131.9818246 magnetization       0.0015026

 Broyden mixing:
  rms(total) = 0.12270E-01    rms(broyden)= 0.12266E-01
  rms(prec ) = 0.16744E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6904
  2.3379  0.9419  0.9419  0.9745  0.3283  0.1324  0.1631  0.1921  0.2014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29589.01219261
  -Hartree energ DENC   =    -22842.01003026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.60038158
  PAW double counting   =     63422.38410993   -66266.28441234
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.22281033
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.53897197 eV

  energy without entropy =     -299.53897197  energy(sigma->0) =     -299.53897197


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




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


    POTLOK:  cpu time    0.2950: real time    0.2969
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time   20.6200: real time   20.7357
 BZINTS: Fermi energy:  6.994610;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542505
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.7138: real time    0.7175
    MIXING:  cpu time    0.0096: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time   21.6681: real time   21.7896

 eigenvalue-minimisations  :  5952
 total energy-change (2. order) : 0.4857117E-04  (-0.2559891E-04)
 number of electron     452.9999997 magnetization       0.0014735
 augmentation part      131.9828601 magnetization       0.0011289

 Broyden mixing:
  rms(total) = 0.52601E-02    rms(broyden)= 0.52554E-02
  rms(prec ) = 0.59491E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7524
  2.5191  1.2289  1.2289  0.8940  0.6508  0.3327  0.1324  0.1628  0.1914  0.1832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29589.01219261
  -Hartree energ DENC   =    -22841.95972930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59877825
  PAW double counting   =     63422.37360243   -66266.27001832
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.27534591
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.53892340 eV

  energy without entropy =     -299.53892340  energy(sigma->0) =     -299.53892340


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




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


    POTLOK:  cpu time    0.3047: real time    0.3066
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time   14.4070: real time   14.4860
 BZINTS: Fermi energy:  6.994407;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542488
       DOS:  cpu time    0.0034: real time    0.0035
    CHARGE:  cpu time    0.7053: real time    0.7085
    MIXING:  cpu time    0.0083: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time   15.4548: real time   15.5390

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) : 0.1824770E-04  (-0.2273555E-05)
 number of electron     452.9999997 magnetization       0.0010485
 augmentation part      131.9854491 magnetization       0.0007781

 Broyden mixing:
  rms(total) = 0.30081E-02    rms(broyden)= 0.30080E-02
  rms(prec ) = 0.35167E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8501
  2.5128  1.5460  1.5460  0.9612  0.8934  0.8934  0.3321  0.1324  0.1922  0.1627
  0.1789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29589.01219261
  -Hartree energ DENC   =    -22841.89671529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59707282
  PAW double counting   =     63421.30068151   -66265.18644534
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.34728829
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.53890515 eV

  energy without entropy =     -299.53890515  energy(sigma->0) =     -299.53890515


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




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


    POTLOK:  cpu time    0.3187: real time    0.3206
    SETDIJ:  cpu time    0.0276: real time    0.0277
     EDDAV:  cpu time   14.7885: real time   14.8723
 BZINTS: Fermi energy:  6.994389;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542431
       DOS:  cpu time    0.0033: real time    0.0033
    CHARGE:  cpu time    0.7077: real time    0.7116
    MIXING:  cpu time    0.0089: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time   15.8547: real time   15.9445

 eigenvalue-minimisations  :  3856
 total energy-change (2. order) : 0.4923895E-04  (-0.2381800E-05)
 number of electron     452.9999997 magnetization       0.0008995
 augmentation part      131.9859331 magnetization       0.0007106

 Broyden mixing:
  rms(total) = 0.10083E-02    rms(broyden)= 0.10078E-02
  rms(prec ) = 0.10744E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8602
  2.5909  1.6277  1.6277  0.9786  0.9786  0.9073  0.6132  0.3323  0.1324  0.1922
  0.1627  0.1789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29589.01219261
  -Hartree energ DENC   =    -22841.89771907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59778173
  PAW double counting   =     63420.71088381   -66264.59501285
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.34857898
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.53885591 eV

  energy without entropy =     -299.53885591  energy(sigma->0) =     -299.53885591


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




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


    POTLOK:  cpu time    0.3154: real time    0.3174
    SETDIJ:  cpu time    0.0272: real time    0.0273
     EDDAV:  cpu time   11.4269: real time   11.4948
 BZINTS: Fermi energy:  6.994373;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542418
       DOS:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time   11.7728: real time   11.8429

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.8771931E-05  (-0.4126183E-06)
 number of electron     452.9999997 magnetization       0.0008995
 augmentation part      131.9859331 magnetization       0.0007106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29589.01219261
  -Hartree energ DENC   =    -22841.89656752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.59762733
  PAW double counting   =     63420.49619267   -66264.37724790
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.35264117
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.53884714 eV

  energy without entropy =     -299.53884714  energy(sigma->0) =     -299.53884714


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




 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 -74.4712       2 -74.3634       3 -74.4712       4 -74.4712       5 -74.3634
       6 -74.3634       7 -74.5257       8 -66.6074       9 -66.5584      10 -66.5755
      11 -66.5439      12 -66.5107      13 -66.5584      14 -66.6074      15 -66.5584
      16 -66.5755      17 -66.6074      18 -66.6074      19 -66.5107      20 -66.6074
      21 -66.6074      22 -66.5755      23 -66.5107      24 -85.5754      25 -85.6046
      26 -85.1500      27 -85.6046      28 -85.5754      29 -85.6046      30 -85.5754
      31 -85.0822      32 -85.4153      33 -85.5961      34 -85.4153      35 -85.5587
      36 -85.5396      37 -85.1307      38 -85.4295      39 -85.5961      40 -85.5396
      41 -85.5587      42 -85.4153      43 -85.1307      44 -85.4295      45 -85.5961
      46 -85.4153      47 -85.5961      48 -85.4153      49 -85.4295      50 -85.5396
      51 -85.4153      52 -85.1307      53 -85.5587      54 -85.5961      55 -85.5961
 
 
 
 E-fermi :   6.9944     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     -51.6783      1.00000
      2     -51.6777      1.00000
      3     -51.6777      1.00000
      4     -51.6766      1.00000
      5     -51.6766      1.00000
      6     -51.6761      1.00000
      7     -51.6277      1.00000
      8     -51.6274      1.00000
      9     -51.6274      1.00000
     10     -51.6250      1.00000
     11     -51.6250      1.00000
     12     -51.6247      1.00000
     13     -51.6144      1.00000
     14     -51.6106      1.00000
     15     -51.6106      1.00000
     16     -51.6067      1.00000
     17     -51.6066      1.00000
     18     -51.6066      1.00000
     19     -51.6049      1.00000
     20     -51.6029      1.00000
     21     -51.6029      1.00000
     22     -51.5989      1.00000
     23     -51.5987      1.00000
     24     -51.5987      1.00000
     25     -51.5977      1.00000
     26     -51.5977      1.00000
     27     -51.5976      1.00000
     28     -51.5914      1.00000
     29     -51.5914      1.00000
     30     -51.5899      1.00000
     31     -51.5884      1.00000
     32     -51.5879      1.00000
     33     -51.5879      1.00000
     34     -51.5730      1.00000
     35     -51.5730      1.00000
     36     -51.5730      1.00000
     37     -51.5657      1.00000
     38     -51.5657      1.00000
     39     -51.5605      1.00000
     40     -51.5472      1.00000
     41     -51.5472      1.00000
     42     -51.5472      1.00000
     43     -51.5471      1.00000
     44     -51.5467      1.00000
     45     -51.5467      1.00000
     46     -51.4748      1.00000
     47     -51.4748      1.00000
     48     -51.4748      1.00000
     49      -8.7876      1.00000
     50      -7.9458      1.00000
     51      -7.9244      1.00000
     52      -7.9244      1.00000
     53      -7.9068      1.00000
     54      -7.9068      1.00000
     55      -7.8034      1.00000
     56      -7.1913      1.00000
     57      -6.9587      1.00000
     58      -6.9587      1.00000
     59      -6.9302      1.00000
     60      -6.8423      1.00000
     61      -6.8423      1.00000
     62      -6.7871      1.00000
     63      -6.7871      1.00000
     64      -6.7564      1.00000
     65      -6.7285      1.00000
     66      -6.7285      1.00000
     67      -6.5683      1.00000
     68      -6.5221      1.00000
     69      -6.5221      1.00000
     70      -6.4484      1.00000
     71      -6.3382      1.00000
     72      -6.3382      1.00000
     73      -6.2167      1.00000
     74      -6.2167      1.00000
     75      -6.1736      1.00000
     76      -6.0984      1.00000
     77      -6.0205      1.00000
     78      -5.8653      1.00000
     79      -5.8653      1.00000
     80      -5.7782      1.00000
     81      -1.5883      1.00000
     82      -0.7994      1.00000
     83      -0.3321      1.00000
     84      -0.2394      1.00000
     85      -0.2394      1.00000
     86       0.0037      1.00000
     87       0.0037      1.00000
     88       0.0655      1.00000
     89       0.1466      1.00000
     90       0.1466      1.00000
     91       0.3956      1.00000
     92       0.3956      1.00000
     93       0.4919      1.00000
     94       0.5714      1.00000
     95       0.5714      1.00000
     96       0.7746      1.00000
     97       0.9725      1.00000
     98       0.9725      1.00000
     99       1.0270      1.00000
    100       1.0270      1.00000
    101       1.0403      1.00000
    102       1.1258      1.00000
    103       1.1769      1.00000
    104       1.1769      1.00000
    105       1.4115      1.00000
    106       1.7280      1.00000
    107       1.7280      1.00000
    108       1.7915      1.00000
    109       1.8071      1.00000
    110       1.8071      1.00000
    111       1.8374      1.00000
    112       1.9325      1.00000
    113       1.9325      1.00000
    114       1.9397      1.00000
    115       1.9578      1.00000
    116       1.9585      1.00000
    117       1.9585      1.00000
    118       1.9767      1.00000
    119       1.9767      1.00000
    120       2.0228      1.00000
    121       2.0587      1.00000
    122       2.0587      1.00000
    123       2.0636      1.00000
    124       2.0808      1.00000
    125       2.0808      1.00000
    126       2.1901      1.00000
    127       2.2327      1.00000
    128       2.2766      1.00000
    129       2.2766      1.00000
    130       2.3518      1.00000
    131       2.3518      1.00000
    132       2.4802      1.00000
    133       2.4802      1.00000
    134       2.5208      1.00000
    135       2.5208      1.00000
    136       2.7250      1.00000
    137       2.8621      1.00000
    138       2.8834      1.00000
    139       2.8834      1.00000
    140       2.9381      1.00000
    141       2.9715      1.00000
    142       2.9715      1.00000
    143       2.9980      1.00000
    144       3.0170      1.00000
    145       3.0170      1.00000
    146       3.0228      1.00000
    147       3.0430      1.00000
    148       3.0430      1.00000
    149       3.0789      1.00000
    150       3.0789      1.00000
    151       3.2180      1.00000
    152       3.2222      1.00000
    153       3.2357      1.00000
    154       3.2357      1.00000
    155       3.4431      1.00000
    156       3.4431      1.00000
    157       3.6059      1.00000
    158       3.6163      1.00000
    159       3.8974      1.00000
    160       3.9493      1.00000
    161       3.9493      1.00000
    162       4.0784      1.00000
    163       4.0784      1.00000
    164       4.1909      1.00000
    165       4.2101      1.00000
    166       4.2101      1.00000
    167       4.2204      1.00000
    168       4.4551      1.00000
    169       4.4820      1.00000
    170       4.4820      1.00000
    171       4.6754      1.00000
    172       4.7390      1.00000
    173       4.7390      1.00000
    174       4.7857      1.00000
    175       4.7857      1.00000
    176       4.8759      1.00000
    177       5.1147      1.00000
    178       5.1147      1.00000
    179       5.1627      1.00000
    180       5.1627      1.00000
    181       5.2143      1.00000
    182       5.3058      1.00000
    183       5.3058      1.00000
    184       5.3178      1.00000
    185       5.3472      1.00000
    186       5.5626      1.00000
    187       5.5927      1.00000
    188       5.5927      1.00000
    189       5.6209      1.00000
    190       5.6209      1.00000
    191       5.6238      1.00000
    192       5.6272      1.00000
    193       5.6457      1.00000
    194       5.6457      1.00000
    195       5.6467      1.00000
    196       5.6592      1.00000
    197       5.6592      1.00000
    198       5.6680      1.00000
    199       5.6680      1.00000
    200       5.6698      1.00000
    201       5.6946      1.00000
    202       5.7012      1.00000
    203       5.7012      1.00000
    204       5.7459      1.00000
    205       5.7459      1.00000
    206       5.7612      1.00000
    207       5.7727      1.00000
    208       5.8036      1.00000
    209       5.8036      1.00000
    210       5.8914      1.00000
    211       5.8914      1.00000
    212       5.9651      1.00000
    213       5.9903      1.00000
    214       5.9903      1.00000
    215       6.0841      1.00000
    216       6.1339      1.00000
    217       6.1339      1.00000
    218       6.1765      1.00000
    219       6.2506      1.00000
    220       6.2506      1.00000
    221       6.2767      1.00000
    222       6.3655      1.00000
    223       6.3655      1.00000
    224       6.3695      1.00000
    225       6.5532      1.18371
    226       6.5614      1.19635
    227       6.6075      1.19767
    228       6.6075      1.19370
    229       6.6299      0.83074
    230       6.6299      0.81376
    231       6.7053      0.56121
    232       6.7656      0.37623
    233       6.7656      0.28940
    234       6.9441      0.01630
    235       6.9441      0.01367
    236       6.9692      0.00306
    237       7.9826      0.00000
    238       7.9826      0.00000
    239       7.9891      0.00000
    240       8.0135      0.00000
    241       8.0135      0.00000
    242       8.0788      0.00000
    243       8.1057      0.00000
    244       8.1195      0.00000
    245       8.1195      0.00000
    246       8.1212      0.00000
    247       8.1847      0.00000
    248       8.1847      0.00000
    249       8.2105      0.00000
    250       8.2105      0.00000
    251       8.2267      0.00000
    252       8.4143      0.00000
    253       8.4143      0.00000
    254       8.4590      0.00000
    255       8.4661      0.00000
    256       8.4661      0.00000
    257       8.7053      0.00000
    258       8.9480      0.00000
    259       9.2286      0.00000
    260       9.2286      0.00000
    261       9.7743      0.00000
    262      10.8211      0.00000
    263      10.8543      0.00000
    264      10.8543      0.00000
    265      10.9011      0.00000
    266      11.0205      0.00000
    267      11.0205      0.00000
    268      11.2363      0.00000
    269      11.2363      0.00000
    270      11.3496      0.00000
    271      11.4474      0.00000
    272      11.4474      0.00000
    273      11.6862      0.00000
    274      11.6862      0.00000
    275      11.7620      0.00000
    276      11.8570      0.00000
    277      12.0044      0.00000
    278      12.1443      0.00000
    279      12.1443      0.00000
    280      12.3834      0.00000
    281      12.3834      0.00000
    282      12.3918      0.00000
    283      12.5355      0.00000
    284      12.6349      0.00000
    285      12.6349      0.00000
    286      12.7212      0.00000
    287      12.7986      0.00000
    288      12.7986      0.00000
    289      12.8790      0.00000
    290      12.9838      0.00000
    291      12.9838      0.00000
    292      13.0181      0.00000
    293      13.0181      0.00000
    294      13.0375      0.00000
    295      13.0497      0.00000
    296      13.0703      0.00000
    297      13.0703      0.00000
    298      13.1676      0.00000
    299      13.1676      0.00000
    300      13.2749      0.00000
    301      13.2749      0.00000
    302      13.3698      0.00000
    303      13.6015      0.00000
    304      13.6015      0.00000
    305      13.6577      0.00000
    306      13.7241      0.00000
    307      13.9231      0.00000
    308      13.9231      0.00000
    309      14.0022      0.00000
    310      14.0022      0.00000
    311      14.6486      0.00000
    312      14.6486      0.00000
    313      14.7311      0.00000
    314      14.7311      0.00000
    315      14.8508      0.00000
    316      14.8730      0.00000
    317      14.9398      0.00000
    318      14.9398      0.00000
    319      14.9504      0.00000
    320      15.0055      0.00000
    321      15.1537      0.00000
    322      15.2164      0.00000
    323      15.2170      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6782      1.00000
      2     -51.6777      1.00000
      3     -51.6777      1.00000
      4     -51.6766      1.00000
      5     -51.6766      1.00000
      6     -51.6761      1.00000
      7     -51.6277      1.00000
      8     -51.6274      1.00000
      9     -51.6274      1.00000
     10     -51.6250      1.00000
     11     -51.6250      1.00000
     12     -51.6247      1.00000
     13     -51.6144      1.00000
     14     -51.6107      1.00000
     15     -51.6106      1.00000
     16     -51.6067      1.00000
     17     -51.6066      1.00000
     18     -51.6066      1.00000
     19     -51.6049      1.00000
     20     -51.6029      1.00000
     21     -51.6029      1.00000
     22     -51.5988      1.00000
     23     -51.5987      1.00000
     24     -51.5987      1.00000
     25     -51.5978      1.00000
     26     -51.5978      1.00000
     27     -51.5976      1.00000
     28     -51.5914      1.00000
     29     -51.5914      1.00000
     30     -51.5899      1.00000
     31     -51.5884      1.00000
     32     -51.5879      1.00000
     33     -51.5879      1.00000
     34     -51.5730      1.00000
     35     -51.5730      1.00000
     36     -51.5730      1.00000
     37     -51.5657      1.00000
     38     -51.5657      1.00000
     39     -51.5605      1.00000
     40     -51.5472      1.00000
     41     -51.5472      1.00000
     42     -51.5472      1.00000
     43     -51.5471      1.00000
     44     -51.5467      1.00000
     45     -51.5467      1.00000
     46     -51.4748      1.00000
     47     -51.4748      1.00000
     48     -51.4748      1.00000
     49      -8.5562      1.00000
     50      -8.5241      1.00000
     51      -7.8970      1.00000
     52      -7.8926      1.00000
     53      -7.8745      1.00000
     54      -7.8334      1.00000
     55      -7.3824      1.00000
     56      -7.2925      1.00000
     57      -7.1766      1.00000
     58      -7.1001      1.00000
     59      -7.0732      1.00000
     60      -6.9539      1.00000
     61      -6.7522      1.00000
     62      -6.7195      1.00000
     63      -6.6963      1.00000
     64      -6.6504      1.00000
     65      -6.6447      1.00000
     66      -6.6148      1.00000
     67      -6.5657      1.00000
     68      -6.4613      1.00000
     69      -6.4561      1.00000
     70      -6.3919      1.00000
     71      -6.3530      1.00000
     72      -6.3409      1.00000
     73      -6.3054      1.00000
     74      -6.2979      1.00000
     75      -6.2546      1.00000
     76      -6.0387      1.00000
     77      -5.9499      1.00000
     78      -5.9181      1.00000
     79      -5.8875      1.00000
     80      -5.8293      1.00000
     81      -1.0519      1.00000
     82      -1.0133      1.00000
     83      -0.5573      1.00000
     84      -0.4026      1.00000
     85      -0.0253      1.00000
     86       0.0073      1.00000
     87       0.1084      1.00000
     88       0.1743      1.00000
     89       0.2069      1.00000
     90       0.2152      1.00000
     91       0.2449      1.00000
     92       0.2643      1.00000
     93       0.2997      1.00000
     94       0.3143      1.00000
     95       0.5169      1.00000
     96       0.5761      1.00000
     97       0.6299      1.00000
     98       0.9775      1.00000
     99       1.1073      1.00000
    100       1.1746      1.00000
    101       1.2028      1.00000
    102       1.2108      1.00000
    103       1.2939      1.00000
    104       1.3671      1.00000
    105       1.3902      1.00000
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    107       1.4818      1.00000
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    112       1.7929      1.00000
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    116       1.8405      1.00000
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    144       3.0261      1.00000
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    213       5.9527      1.00000
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    215       5.9917      1.00000
    216       6.0908      1.00000
    217       6.1290      1.00000
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    220       6.1971      1.00000
    221       6.2298      1.00000
    222       6.3037      1.00000
    223       6.3327      1.00000
    224       6.3639      1.00000
    225       6.7659      1.03908
    226       6.7811      0.95924
    227       6.8144      0.88425
    228       6.9273      0.50563
    229       7.1583      0.04830
    230       7.1647      0.04511
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    232       7.2124      0.01056
    233       7.3116     -0.00296
    234       7.3236     -0.00065
    235       7.3756     -0.00086
    236       7.3909     -0.00023
    237       7.4588      0.00000
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    244       7.7283      0.00000
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    248       8.0261      0.00000
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    251       8.1732      0.00000
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    253       8.2511      0.00000
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    255       8.3202      0.00000
    256       8.4122      0.00000
    257       9.4499      0.00000
    258       9.6438      0.00000
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    260      10.0371      0.00000
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    262      10.3060      0.00000
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    264      10.4483      0.00000
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    266      10.6761      0.00000
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    270      11.2433      0.00000
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    280      12.2087      0.00000
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    283      12.6533      0.00000
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    289      12.9049      0.00000
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    292      13.0200      0.00000
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    294      13.0817      0.00000
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    300      13.3879      0.00000
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    307      13.8329      0.00000
    308      13.9170      0.00000
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    311      14.0176      0.00000
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    315      14.3008      0.00000
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    320      14.6612      0.00000
    321      14.7240      0.00000
    322      14.7944      0.00000
    323      14.8695      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6782      1.00000
      2     -51.6778      1.00000
      3     -51.6777      1.00000
      4     -51.6766      1.00000
      5     -51.6766      1.00000
      6     -51.6762      1.00000
      7     -51.6277      1.00000
      8     -51.6274      1.00000
      9     -51.6274      1.00000
     10     -51.6250      1.00000
     11     -51.6250      1.00000
     12     -51.6247      1.00000
     13     -51.6144      1.00000
     14     -51.6107      1.00000
     15     -51.6106      1.00000
     16     -51.6067      1.00000
     17     -51.6066      1.00000
     18     -51.6066      1.00000
     19     -51.6049      1.00000
     20     -51.6029      1.00000
     21     -51.6029      1.00000
     22     -51.5988      1.00000
     23     -51.5987      1.00000
     24     -51.5987      1.00000
     25     -51.5978      1.00000
     26     -51.5978      1.00000
     27     -51.5976      1.00000
     28     -51.5914      1.00000
     29     -51.5914      1.00000
     30     -51.5899      1.00000
     31     -51.5884      1.00000
     32     -51.5879      1.00000
     33     -51.5879      1.00000
     34     -51.5730      1.00000
     35     -51.5730      1.00000
     36     -51.5730      1.00000
     37     -51.5657      1.00000
     38     -51.5657      1.00000
     39     -51.5605      1.00000
     40     -51.5472      1.00000
     41     -51.5472      1.00000
     42     -51.5472      1.00000
     43     -51.5471      1.00000
     44     -51.5467      1.00000
     45     -51.5467      1.00000
     46     -51.4748      1.00000
     47     -51.4748      1.00000
     48     -51.4748      1.00000
     49      -8.3597      1.00000
     50      -8.3430      1.00000
     51      -8.3226      1.00000
     52      -8.2855      1.00000
     53      -7.6014      1.00000
     54      -7.5540      1.00000
     55      -7.5328      1.00000
     56      -7.4374      1.00000
     57      -7.1124      1.00000
     58      -7.1107      1.00000
     59      -7.0664      1.00000
     60      -6.9111      1.00000
     61      -6.6798      1.00000
     62      -6.6698      1.00000
     63      -6.6116      1.00000
     64      -6.5952      1.00000
     65      -6.5906      1.00000
     66      -6.5672      1.00000
     67      -6.5341      1.00000
     68      -6.5310      1.00000
     69      -6.4693      1.00000
     70      -6.4375      1.00000
     71      -6.4187      1.00000
     72      -6.3664      1.00000
     73      -6.3576      1.00000
     74      -6.2847      1.00000
     75      -6.2610      1.00000
     76      -6.0222      1.00000
     77      -5.9696      1.00000
     78      -5.9443      1.00000
     79      -5.8732      1.00000
     80      -5.8585      1.00000
     81      -0.8190      1.00000
     82      -0.7415      1.00000
     83      -0.6673      1.00000
     84      -0.5575      1.00000
     85      -0.3502      1.00000
     86      -0.3000      1.00000
     87      -0.2176      1.00000
     88       0.2122      1.00000
     89       0.3085      1.00000
     90       0.3346      1.00000
     91       0.3569      1.00000
     92       0.4720      1.00000
     93       0.6369      1.00000
     94       0.6468      1.00000
     95       0.6825      1.00000
     96       0.7219      1.00000
     97       0.8105      1.00000
     98       0.9073      1.00000
     99       0.9184      1.00000
    100       0.9742      1.00000
    101       1.1379      1.00000
    102       1.1394      1.00000
    103       1.1423      1.00000
    104       1.1749      1.00000
    105       1.2204      1.00000
    106       1.2367      1.00000
    107       1.2504      1.00000
    108       1.2523      1.00000
    109       1.3176      1.00000
    110       1.3721      1.00000
    111       1.4442      1.00000
    112       1.5797      1.00000
    113       1.8717      1.00000
    114       1.9449      1.00000
    115       1.9653      1.00000
    116       1.9775      1.00000
    117       2.0040      1.00000
    118       2.0295      1.00000
    119       2.0780      1.00000
    120       2.1421      1.00000
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    122       2.2932      1.00000
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    124       2.4695      1.00000
    125       2.5046      1.00000
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    127       2.5490      1.00000
    128       2.5665      1.00000
    129       2.6109      1.00000
    130       2.6303      1.00000
    131       2.6833      1.00000
    132       2.7051      1.00000
    133       2.7225      1.00000
    134       2.7286      1.00000
    135       2.7374      1.00000
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    139       2.7906      1.00000
    140       2.7984      1.00000
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    142       2.8496      1.00000
    143       2.8927      1.00000
    144       2.9035      1.00000
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    146       3.0317      1.00000
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    148       3.0546      1.00000
    149       3.0876      1.00000
    150       3.1470      1.00000
    151       3.2109      1.00000
    152       3.2578      1.00000
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    155       3.4316      1.00000
    156       3.6965      1.00000
    157       3.7397      1.00000
    158       3.8580      1.00000
    159       3.8598      1.00000
    160       3.9290      1.00000
    161       3.9291      1.00000
    162       4.0301      1.00000
    163       4.0837      1.00000
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    170       4.3088      1.00000
    171       4.3882      1.00000
    172       4.3997      1.00000
    173       4.8383      1.00000
    174       4.8999      1.00000
    175       4.9144      1.00000
    176       4.9373      1.00000
    177       5.2021      1.00000
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    180       5.2465      1.00000
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    183       5.3742      1.00000
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    185       5.4317      1.00000
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    187       5.4629      1.00000
    188       5.4757      1.00000
    189       5.5492      1.00000
    190       5.5588      1.00000
    191       5.5806      1.00000
    192       5.5993      1.00000
    193       5.6067      1.00000
    194       5.6078      1.00000
    195       5.6473      1.00000
    196       5.6503      1.00000
    197       5.6528      1.00000
    198       5.6551      1.00000
    199       5.6607      1.00000
    200       5.6753      1.00000
    201       5.6800      1.00000
    202       5.6840      1.00000
    203       5.6964      1.00000
    204       5.7034      1.00000
    205       5.7144      1.00000
    206       5.7206      1.00000
    207       5.7309      1.00000
    208       5.7345      1.00000
    209       5.7801      1.00000
    210       5.8608      1.00000
    211       5.8983      1.00000
    212       5.9125      1.00000
    213       5.9272      1.00000
    214       5.9380      1.00000
    215       5.9442      1.00000
    216       5.9878      1.00000
    217       5.9992      1.00000
    218       6.0000      1.00000
    219       6.0223      1.00000
    220       6.0345      1.00000
    221       6.2159      1.00000
    222       6.2227      1.00000
    223       6.2819      1.00000
    224       6.3664      1.00000
    225       7.1283      0.30114
    226       7.1788      0.17511
    227       7.2013      0.09122
    228       7.2434     -0.03544
    229       7.2767     -0.00701
    230       7.2822     -0.00742
    231       7.3904     -0.02832
    232       7.4075     -0.02298
    233       7.4249     -0.01377
    234       7.4905     -0.00219
    235       7.5047     -0.00165
    236       7.5115     -0.00042
    237       7.5603      0.00000
    238       7.5964      0.00000
    239       7.6125      0.00000
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    241       7.6637      0.00000
    242       7.6676      0.00000
    243       7.7080      0.00000
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    246       7.7278      0.00000
    247       7.7554      0.00000
    248       7.7719      0.00000
    249       7.8060      0.00000
    250       7.8480      0.00000
    251       7.8734      0.00000
    252       7.9933      0.00000
    253       8.0783      0.00000
    254       8.1327      0.00000
    255       8.2464      0.00000
    256       8.2708      0.00000
    257       9.6831      0.00000
    258      10.0321      0.00000
    259      10.0577      0.00000
    260      10.1187      0.00000
    261      10.2263      0.00000
    262      10.3342      0.00000
    263      10.4116      0.00000
    264      10.5833      0.00000
    265      10.5972      0.00000
    266      10.6310      0.00000
    267      10.7328      0.00000
    268      10.8509      0.00000
    269      10.9142      0.00000
    270      10.9498      0.00000
    271      11.0502      0.00000
    272      11.1269      0.00000
    273      11.1903      0.00000
    274      11.4388      0.00000
    275      11.4555      0.00000
    276      11.7627      0.00000
    277      11.9918      0.00000
    278      12.0574      0.00000
    279      12.0838      0.00000
    280      12.1867      0.00000
    281      12.3029      0.00000
    282      12.4232      0.00000
    283      12.4695      0.00000
    284      12.5928      0.00000
    285      12.7648      0.00000
    286      12.8149      0.00000
    287      12.8272      0.00000
    288      12.8611      0.00000
    289      12.8854      0.00000
    290      12.9805      0.00000
    291      13.0022      0.00000
    292      13.0925      0.00000
    293      13.1471      0.00000
    294      13.1667      0.00000
    295      13.2931      0.00000
    296      13.2991      0.00000
    297      13.3385      0.00000
    298      13.3897      0.00000
    299      13.3995      0.00000
    300      13.4447      0.00000
    301      13.4509      0.00000
    302      13.5228      0.00000
    303      13.5638      0.00000
    304      13.5980      0.00000
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    306      13.7083      0.00000
    307      13.7517      0.00000
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    309      13.8390      0.00000
    310      13.8545      0.00000
    311      13.9631      0.00000
    312      14.0426      0.00000
    313      14.2646      0.00000
    314      14.3441      0.00000
    315      14.4026      0.00000
    316      14.5530      0.00000
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    318      14.6249      0.00000
    319      14.8040      0.00000
    320      14.8846      0.00000
    321      15.0009      0.00000
    322      15.0408      0.00000
    323      15.0951      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6782      1.00000
      2     -51.6778      1.00000
      3     -51.6778      1.00000
      4     -51.6766      1.00000
      5     -51.6766      1.00000
      6     -51.6762      1.00000
      7     -51.6277      1.00000
      8     -51.6274      1.00000
      9     -51.6274      1.00000
     10     -51.6250      1.00000
     11     -51.6250      1.00000
     12     -51.6247      1.00000
     13     -51.6144      1.00000
     14     -51.6107      1.00000
     15     -51.6107      1.00000
     16     -51.6067      1.00000
     17     -51.6066      1.00000
     18     -51.6066      1.00000
     19     -51.6049      1.00000
     20     -51.6029      1.00000
     21     -51.6029      1.00000
     22     -51.5989      1.00000
     23     -51.5987      1.00000
     24     -51.5987      1.00000
     25     -51.5977      1.00000
     26     -51.5977      1.00000
     27     -51.5976      1.00000
     28     -51.5914      1.00000
     29     -51.5914      1.00000
     30     -51.5899      1.00000
     31     -51.5884      1.00000
     32     -51.5879      1.00000
     33     -51.5879      1.00000
     34     -51.5731      1.00000
     35     -51.5730      1.00000
     36     -51.5730      1.00000
     37     -51.5657      1.00000
     38     -51.5657      1.00000
     39     -51.5605      1.00000
     40     -51.5472      1.00000
     41     -51.5472      1.00000
     42     -51.5472      1.00000
     43     -51.5471      1.00000
     44     -51.5467      1.00000
     45     -51.5467      1.00000
     46     -51.4748      1.00000
     47     -51.4748      1.00000
     48     -51.4748      1.00000
     49      -8.2815      1.00000
     50      -8.2726      1.00000
     51      -8.2726      1.00000
     52      -8.2392      1.00000
     53      -7.8154      1.00000
     54      -7.7903      1.00000
     55      -7.7903      1.00000
     56      -7.5473      1.00000
     57      -6.8681      1.00000
     58      -6.8681      1.00000
     59      -6.7985      1.00000
     60      -6.7786      1.00000
     61      -6.6247      1.00000
     62      -6.6247      1.00000
     63      -6.5784      1.00000
     64      -6.5725      1.00000
     65      -6.5725      1.00000
     66      -6.5568      1.00000
     67      -6.5568      1.00000
     68      -6.5415      1.00000
     69      -6.5015      1.00000
     70      -6.5015      1.00000
     71      -6.4250      1.00000
     72      -6.4250      1.00000
     73      -6.3747      1.00000
     74      -6.3747      1.00000
     75      -6.3503      1.00000
     76      -6.0637      1.00000
     77      -5.9629      1.00000
     78      -5.9629      1.00000
     79      -5.9036      1.00000
     80      -5.8842      1.00000
     81      -0.7637      1.00000
     82      -0.6508      1.00000
     83      -0.6508      1.00000
     84      -0.4795      1.00000
     85      -0.4041      1.00000
     86      -0.4041      1.00000
     87      -0.2864      1.00000
     88       0.3715      1.00000
     89       0.3715      1.00000
     90       0.3738      1.00000
     91       0.4407      1.00000
     92       0.4943      1.00000
     93       0.4943      1.00000
     94       0.5436      1.00000
     95       0.5549      1.00000
     96       0.5549      1.00000
     97       0.8856      1.00000
     98       0.9527      1.00000
     99       0.9527      1.00000
    100       0.9900      1.00000
    101       1.0025      1.00000
    102       1.0025      1.00000
    103       1.0442      1.00000
    104       1.0442      1.00000
    105       1.1523      1.00000
    106       1.1523      1.00000
    107       1.3415      1.00000
    108       1.4708      1.00000
    109       1.6633      1.00000
    110       1.6633      1.00000
    111       1.7927      1.00000
    112       1.8515      1.00000
    113       1.8847      1.00000
    114       1.9011      1.00000
    115       1.9011      1.00000
    116       1.9205      1.00000
    117       1.9205      1.00000
    118       1.9818      1.00000
    119       1.9818      1.00000
    120       2.0084      1.00000
    121       2.3459      1.00000
    122       2.3528      1.00000
    123       2.3528      1.00000
    124       2.4047      1.00000
    125       2.4384      1.00000
    126       2.4384      1.00000
    127       2.5171      1.00000
    128       2.5280      1.00000
    129       2.5301      1.00000
    130       2.5301      1.00000
    131       2.5632      1.00000
    132       2.5632      1.00000
    133       2.5874      1.00000
    134       2.5874      1.00000
    135       2.6359      1.00000
    136       2.6359      1.00000
    137       2.6384      1.00000
    138       2.7237      1.00000
    139       2.7237      1.00000
    140       2.7314      1.00000
    141       2.7853      1.00000
    142       2.8660      1.00000
    143       2.8734      1.00000
    144       2.8734      1.00000
    145       2.9458      1.00000
    146       2.9458      1.00000
    147       3.0187      1.00000
    148       3.0187      1.00000
    149       3.0525      1.00000
    150       3.0590      1.00000
    151       3.0590      1.00000
    152       3.0745      1.00000
    153       3.4167      1.00000
    154       3.4167      1.00000
    155       3.5077      1.00000
    156       3.6159      1.00000
    157       3.7319      1.00000
    158       3.7319      1.00000
    159       3.7739      1.00000
    160       3.8158      1.00000
    161       3.8158      1.00000
    162       4.0688      1.00000
    163       4.0688      1.00000
    164       4.2344      1.00000
    165       4.4647      1.00000
    166       4.5747      1.00000
    167       4.5859      1.00000
    168       4.5859      1.00000
    169       4.8484      1.00000
    170       4.8582      1.00000
    171       4.8582      1.00000
    172       4.9350      1.00000
    173       4.9350      1.00000
    174       4.9679      1.00000
    175       4.9679      1.00000
    176       4.9958      1.00000
    177       5.1670      1.00000
    178       5.1670      1.00000
    179       5.1803      1.00000
    180       5.2106      1.00000
    181       5.2106      1.00000
    182       5.2208      1.00000
    183       5.2208      1.00000
    184       5.2281      1.00000
    185       5.3286      1.00000
    186       5.3286      1.00000
    187       5.3628      1.00000
    188       5.4442      1.00000
    189       5.5315      1.00000
    190       5.5318      1.00000
    191       5.5318      1.00000
    192       5.5685      1.00000
    193       5.5685      1.00000
    194       5.5713      1.00000
    195       5.6187      1.00000
    196       5.6187      1.00000
    197       5.6343      1.00000
    198       5.6343      1.00000
    199       5.6393      1.00000
    200       5.6443      1.00000
    201       5.6585      1.00000
    202       5.6591      1.00000
    203       5.6673      1.00000
    204       5.6673      1.00000
    205       5.7622      1.00000
    206       5.7622      1.00000
    207       5.7820      1.00000
    208       5.7820      1.00000
    209       5.7858      1.00000
    210       5.8925      1.00000
    211       5.8998      1.00000
    212       5.9125      1.00000
    213       5.9125      1.00000
    214       5.9380      1.00000
    215       5.9380      1.00000
    216       5.9608      1.00000
    217       5.9827      1.00000
    218       5.9827      1.00000
    219       6.0246      1.00000
    220       6.0246      1.00000
    221       6.0420      1.00000
    222       6.0420      1.00000
    223       6.0665      1.00000
    224       6.0926      1.00000
    225       7.1081      0.27111
    226       7.1273      0.20887
    227       7.1273      0.16967
    228       7.3284     -0.06836
    229       7.3690     -0.03496
    230       7.3733     -0.03438
    231       7.3733     -0.02443
    232       7.4299     -0.02644
    233       7.4299     -0.01724
    234       7.4831     -0.00229
    235       7.4831     -0.00177
    236       7.5260     -0.00052
    237       7.5260      0.00000
    238       7.5555      0.00000
    239       7.6028      0.00000
    240       7.6028      0.00000
    241       7.6056      0.00000
    242       7.7377      0.00000
    243       7.7377      0.00000
    244       7.7663      0.00000
    245       7.8662      0.00000
    246       7.9110      0.00000
    247       7.9110      0.00000
    248       7.9526      0.00000
    249       8.1354      0.00000
    250       8.1354      0.00000
    251       8.1463      0.00000
    252       8.1840      0.00000
    253       8.1840      0.00000
    254       8.3366      0.00000
    255       8.3532      0.00000
    256       8.3532      0.00000
    257       9.1635      0.00000
    258       9.5979      0.00000
    259       9.5979      0.00000
    260       9.6605      0.00000
    261       9.9410      0.00000
    262      10.2354      0.00000
    263      10.2354      0.00000
    264      10.2894      0.00000
    265      10.3036      0.00000
    266      10.3182      0.00000
    267      10.3182      0.00000
    268      10.6643      0.00000
    269      10.6643      0.00000
    270      10.9461      0.00000
    271      10.9461      0.00000
    272      11.0788      0.00000
    273      11.4719      0.00000
    274      11.4719      0.00000
    275      11.4988      0.00000
    276      11.7337      0.00000
    277      11.7337      0.00000
    278      11.7491      0.00000
    279      11.7720      0.00000
    280      11.9840      0.00000
    281      11.9840      0.00000
    282      11.9888      0.00000
    283      12.0564      0.00000
    284      12.0564      0.00000
    285      12.1745      0.00000
    286      12.4536      0.00000
    287      12.4699      0.00000
    288      12.4699      0.00000
    289      12.6990      0.00000
    290      12.8405      0.00000
    291      12.8405      0.00000
    292      13.3365      0.00000
    293      13.3365      0.00000
    294      13.4285      0.00000
    295      13.4958      0.00000
    296      13.5548      0.00000
    297      13.5548      0.00000
    298      13.5658      0.00000
    299      13.6479      0.00000
    300      13.6562      0.00000
    301      13.6562      0.00000
    302      13.8300      0.00000
    303      13.8300      0.00000
    304      13.9005      0.00000
    305      13.9005      0.00000
    306      14.0896      0.00000
    307      14.2820      0.00000
    308      14.2820      0.00000
    309      14.5387      0.00000
    310      14.5387      0.00000
    311      14.6370      0.00000
    312      14.6678      0.00000
    313      14.7089      0.00000
    314      14.7089      0.00000
    315      14.8018      0.00000
    316      14.8484      0.00000
    317      14.8585      0.00000
    318      14.8585      0.00000
    319      15.0738      0.00000
    320      15.0742      0.00000
    321      15.0812      0.00000
    322      15.1180      0.00000
    323      15.1738      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6782      1.00000
      2     -51.6776      1.00000
      3     -51.6776      1.00000
      4     -51.6766      1.00000
      5     -51.6766      1.00000
      6     -51.6760      1.00000
      7     -51.6276      1.00000
      8     -51.6273      1.00000
      9     -51.6273      1.00000
     10     -51.6249      1.00000
     11     -51.6249      1.00000
     12     -51.6246      1.00000
     13     -51.6143      1.00000
     14     -51.6106      1.00000
     15     -51.6106      1.00000
     16     -51.6066      1.00000
     17     -51.6065      1.00000
     18     -51.6065      1.00000
     19     -51.6048      1.00000
     20     -51.6027      1.00000
     21     -51.6027      1.00000
     22     -51.5988      1.00000
     23     -51.5986      1.00000
     24     -51.5986      1.00000
     25     -51.5976      1.00000
     26     -51.5976      1.00000
     27     -51.5975      1.00000
     28     -51.5913      1.00000
     29     -51.5913      1.00000
     30     -51.5898      1.00000
     31     -51.5883      1.00000
     32     -51.5878      1.00000
     33     -51.5878      1.00000
     34     -51.5731      1.00000
     35     -51.5731      1.00000
     36     -51.5731      1.00000
     37     -51.5659      1.00000
     38     -51.5659      1.00000
     39     -51.5606      1.00000
     40     -51.5473      1.00000
     41     -51.5473      1.00000
     42     -51.5473      1.00000
     43     -51.5470      1.00000
     44     -51.5466      1.00000
     45     -51.5466      1.00000
     46     -51.4749      1.00000
     47     -51.4749      1.00000
     48     -51.4749      1.00000
     49      -8.7876      1.00000
     50      -7.9458      1.00000
     51      -7.9244      1.00000
     52      -7.9244      1.00000
     53      -7.9068      1.00000
     54      -7.9068      1.00000
     55      -7.8034      1.00000
     56      -7.1913      1.00000
     57      -6.9587      1.00000
     58      -6.9587      1.00000
     59      -6.9302      1.00000
     60      -6.8423      1.00000
     61      -6.8423      1.00000
     62      -6.7871      1.00000
     63      -6.7871      1.00000
     64      -6.7564      1.00000
     65      -6.7285      1.00000
     66      -6.7285      1.00000
     67      -6.5683      1.00000
     68      -6.5221      1.00000
     69      -6.5221      1.00000
     70      -6.4484      1.00000
     71      -6.3382      1.00000
     72      -6.3382      1.00000
     73      -6.2167      1.00000
     74      -6.2167      1.00000
     75      -6.1736      1.00000
     76      -6.0984      1.00000
     77      -6.0205      1.00000
     78      -5.8653      1.00000
     79      -5.8653      1.00000
     80      -5.7782      1.00000
     81      -1.5883      1.00000
     82      -0.7994      1.00000
     83      -0.3321      1.00000
     84      -0.2394      1.00000
     85      -0.2394      1.00000
     86       0.0037      1.00000
     87       0.0037      1.00000
     88       0.0655      1.00000
     89       0.1466      1.00000
     90       0.1466      1.00000
     91       0.3956      1.00000
     92       0.3956      1.00000
     93       0.4919      1.00000
     94       0.5714      1.00000
     95       0.5714      1.00000
     96       0.7746      1.00000
     97       0.9726      1.00000
     98       0.9726      1.00000
     99       1.0270      1.00000
    100       1.0270      1.00000
    101       1.0403      1.00000
    102       1.1258      1.00000
    103       1.1769      1.00000
    104       1.1769      1.00000
    105       1.4115      1.00000
    106       1.7280      1.00000
    107       1.7280      1.00000
    108       1.7915      1.00000
    109       1.8071      1.00000
    110       1.8071      1.00000
    111       1.8375      1.00000
    112       1.9326      1.00000
    113       1.9326      1.00000
    114       1.9397      1.00000
    115       1.9578      1.00000
    116       1.9585      1.00000
    117       1.9585      1.00000
    118       1.9767      1.00000
    119       1.9767      1.00000
    120       2.0228      1.00000
    121       2.0587      1.00000
    122       2.0587      1.00000
    123       2.0636      1.00000
    124       2.0808      1.00000
    125       2.0808      1.00000
    126       2.1901      1.00000
    127       2.2328      1.00000
    128       2.2766      1.00000
    129       2.2766      1.00000
    130       2.3518      1.00000
    131       2.3518      1.00000
    132       2.4802      1.00000
    133       2.4802      1.00000
    134       2.5208      1.00000
    135       2.5208      1.00000
    136       2.7251      1.00000
    137       2.8622      1.00000
    138       2.8834      1.00000
    139       2.8834      1.00000
    140       2.9382      1.00000
    141       2.9715      1.00000
    142       2.9715      1.00000
    143       2.9980      1.00000
    144       3.0170      1.00000
    145       3.0170      1.00000
    146       3.0229      1.00000
    147       3.0430      1.00000
    148       3.0430      1.00000
    149       3.0789      1.00000
    150       3.0789      1.00000
    151       3.2180      1.00000
    152       3.2222      1.00000
    153       3.2357      1.00000
    154       3.2357      1.00000
    155       3.4431      1.00000
    156       3.4431      1.00000
    157       3.6059      1.00000
    158       3.6163      1.00000
    159       3.8974      1.00000
    160       3.9493      1.00000
    161       3.9493      1.00000
    162       4.0784      1.00000
    163       4.0784      1.00000
    164       4.1909      1.00000
    165       4.2101      1.00000
    166       4.2101      1.00000
    167       4.2204      1.00000
    168       4.4551      1.00000
    169       4.4820      1.00000
    170       4.4820      1.00000
    171       4.6754      1.00000
    172       4.7390      1.00000
    173       4.7390      1.00000
    174       4.7857      1.00000
    175       4.7857      1.00000
    176       4.8759      1.00000
    177       5.1147      1.00000
    178       5.1147      1.00000
    179       5.1628      1.00000
    180       5.1628      1.00000
    181       5.2143      1.00000
    182       5.3058      1.00000
    183       5.3058      1.00000
    184       5.3178      1.00000
    185       5.3473      1.00000
    186       5.5627      1.00000
    187       5.5927      1.00000
    188       5.5927      1.00000
    189       5.6209      1.00000
    190       5.6209      1.00000
    191       5.6238      1.00000
    192       5.6272      1.00000
    193       5.6457      1.00000
    194       5.6457      1.00000
    195       5.6467      1.00000
    196       5.6592      1.00000
    197       5.6592      1.00000
    198       5.6680      1.00000
    199       5.6680      1.00000
    200       5.6699      1.00000
    201       5.6946      1.00000
    202       5.7012      1.00000
    203       5.7012      1.00000
    204       5.7459      1.00000
    205       5.7459      1.00000
    206       5.7613      1.00000
    207       5.7727      1.00000
    208       5.8036      1.00000
    209       5.8036      1.00000
    210       5.8914      1.00000
    211       5.8914      1.00000
    212       5.9651      1.00000
    213       5.9904      1.00000
    214       5.9904      1.00000
    215       6.0842      1.00000
    216       6.1339      1.00000
    217       6.1339      1.00000
    218       6.1765      1.00000
    219       6.2506      1.00000
    220       6.2506      1.00000
    221       6.2767      1.00000
    222       6.3654      1.00000
    223       6.3654      1.00000
    224       6.3695      1.00000
    225       6.5533      1.18369
    226       6.5614      1.19637
    227       6.6074      1.19774
    228       6.6074      1.19377
    229       6.6300      0.83042
    230       6.6300      0.81353
    231       6.7053      0.56093
    232       6.7657      0.37605
    233       6.7657      0.28925
    234       6.9441      0.01626
    235       6.9441      0.01364
    236       6.9693      0.00304
    237       7.9827      0.00000
    238       7.9827      0.00000
    239       7.9891      0.00000
    240       8.0135      0.00000
    241       8.0135      0.00000
    242       8.0788      0.00000
    243       8.1057      0.00000
    244       8.1195      0.00000
    245       8.1195      0.00000
    246       8.1213      0.00000
    247       8.1847      0.00000
    248       8.1847      0.00000
    249       8.2105      0.00000
    250       8.2105      0.00000
    251       8.2267      0.00000
    252       8.4143      0.00000
    253       8.4143      0.00000
    254       8.4590      0.00000
    255       8.4662      0.00000
    256       8.4662      0.00000
    257       8.7053      0.00000
    258       8.9481      0.00000
    259       9.2286      0.00000
    260       9.2286      0.00000
    261       9.7743      0.00000
    262      10.8211      0.00000
    263      10.8543      0.00000
    264      10.8543      0.00000
    265      10.9010      0.00000
    266      11.0205      0.00000
    267      11.0205      0.00000
    268      11.2363      0.00000
    269      11.2363      0.00000
    270      11.3496      0.00000
    271      11.4474      0.00000
    272      11.4474      0.00000
    273      11.6862      0.00000
    274      11.6862      0.00000
    275      11.7621      0.00000
    276      11.8571      0.00000
    277      12.0044      0.00000
    278      12.1443      0.00000
    279      12.1443      0.00000
    280      12.3834      0.00000
    281      12.3834      0.00000
    282      12.3919      0.00000
    283      12.5356      0.00000
    284      12.6349      0.00000
    285      12.6349      0.00000
    286      12.7212      0.00000
    287      12.7986      0.00000
    288      12.7986      0.00000
    289      12.8790      0.00000
    290      12.9838      0.00000
    291      12.9838      0.00000
    292      13.0181      0.00000
    293      13.0181      0.00000
    294      13.0375      0.00000
    295      13.0497      0.00000
    296      13.0703      0.00000
    297      13.0703      0.00000
    298      13.1676      0.00000
    299      13.1676      0.00000
    300      13.2749      0.00000
    301      13.2749      0.00000
    302      13.3698      0.00000
    303      13.6015      0.00000
    304      13.6015      0.00000
    305      13.6577      0.00000
    306      13.7242      0.00000
    307      13.9231      0.00000
    308      13.9231      0.00000
    309      14.0022      0.00000
    310      14.0022      0.00000
    311      14.6486      0.00000
    312      14.6486      0.00000
    313      14.7311      0.00000
    314      14.7311      0.00000
    315      14.8508      0.00000
    316      14.8730      0.00000
    317      14.9399      0.00000
    318      14.9399      0.00000
    319      14.9504      0.00000
    320      15.0056      0.00000
    321      15.1537      0.00000
    322      15.2164      0.00000
    323      15.2165      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6781      1.00000
      2     -51.6776      1.00000
      3     -51.6776      1.00000
      4     -51.6765      1.00000
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    290      12.9805      0.00000
    291      13.0022      0.00000
    292      13.0925      0.00000
    293      13.1471      0.00000
    294      13.1667      0.00000
    295      13.2931      0.00000
    296      13.2991      0.00000
    297      13.3385      0.00000
    298      13.3897      0.00000
    299      13.3995      0.00000
    300      13.4447      0.00000
    301      13.4509      0.00000
    302      13.5228      0.00000
    303      13.5639      0.00000
    304      13.5980      0.00000
    305      13.6639      0.00000
    306      13.7083      0.00000
    307      13.7517      0.00000
    308      13.8217      0.00000
    309      13.8390      0.00000
    310      13.8545      0.00000
    311      13.9631      0.00000
    312      14.0426      0.00000
    313      14.2646      0.00000
    314      14.3441      0.00000
    315      14.4026      0.00000
    316      14.5530      0.00000
    317      14.5610      0.00000
    318      14.6249      0.00000
    319      14.8041      0.00000
    320      14.8846      0.00000
    321      15.0009      0.00000
    322      15.0407      0.00000
    323      15.0959      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6781      1.00000
      2     -51.6777      1.00000
      3     -51.6777      1.00000
      4     -51.6765      1.00000
      5     -51.6765      1.00000
      6     -51.6761      1.00000
      7     -51.6276      1.00000
      8     -51.6273      1.00000
      9     -51.6273      1.00000
     10     -51.6249      1.00000
     11     -51.6249      1.00000
     12     -51.6246      1.00000
     13     -51.6143      1.00000
     14     -51.6106      1.00000
     15     -51.6106      1.00000
     16     -51.6066      1.00000
     17     -51.6065      1.00000
     18     -51.6065      1.00000
     19     -51.6048      1.00000
     20     -51.6027      1.00000
     21     -51.6027      1.00000
     22     -51.5988      1.00000
     23     -51.5986      1.00000
     24     -51.5986      1.00000
     25     -51.5976      1.00000
     26     -51.5976      1.00000
     27     -51.5975      1.00000
     28     -51.5913      1.00000
     29     -51.5913      1.00000
     30     -51.5898      1.00000
     31     -51.5883      1.00000
     32     -51.5878      1.00000
     33     -51.5878      1.00000
     34     -51.5732      1.00000
     35     -51.5731      1.00000
     36     -51.5731      1.00000
     37     -51.5659      1.00000
     38     -51.5659      1.00000
     39     -51.5606      1.00000
     40     -51.5473      1.00000
     41     -51.5473      1.00000
     42     -51.5473      1.00000
     43     -51.5470      1.00000
     44     -51.5466      1.00000
     45     -51.5466      1.00000
     46     -51.4749      1.00000
     47     -51.4749      1.00000
     48     -51.4749      1.00000
     49      -8.2815      1.00000
     50      -8.2726      1.00000
     51      -8.2726      1.00000
     52      -8.2392      1.00000
     53      -7.8154      1.00000
     54      -7.7903      1.00000
     55      -7.7903      1.00000
     56      -7.5473      1.00000
     57      -6.8681      1.00000
     58      -6.8681      1.00000
     59      -6.7985      1.00000
     60      -6.7786      1.00000
     61      -6.6247      1.00000
     62      -6.6247      1.00000
     63      -6.5784      1.00000
     64      -6.5725      1.00000
     65      -6.5725      1.00000
     66      -6.5568      1.00000
     67      -6.5568      1.00000
     68      -6.5415      1.00000
     69      -6.5015      1.00000
     70      -6.5015      1.00000
     71      -6.4250      1.00000
     72      -6.4250      1.00000
     73      -6.3747      1.00000
     74      -6.3747      1.00000
     75      -6.3503      1.00000
     76      -6.0637      1.00000
     77      -5.9629      1.00000
     78      -5.9629      1.00000
     79      -5.9036      1.00000
     80      -5.8842      1.00000
     81      -0.7636      1.00000
     82      -0.6508      1.00000
     83      -0.6508      1.00000
     84      -0.4795      1.00000
     85      -0.4041      1.00000
     86      -0.4041      1.00000
     87      -0.2864      1.00000
     88       0.3715      1.00000
     89       0.3715      1.00000
     90       0.3738      1.00000
     91       0.4407      1.00000
     92       0.4943      1.00000
     93       0.4943      1.00000
     94       0.5436      1.00000
     95       0.5549      1.00000
     96       0.5549      1.00000
     97       0.8856      1.00000
     98       0.9527      1.00000
     99       0.9527      1.00000
    100       0.9900      1.00000
    101       1.0025      1.00000
    102       1.0025      1.00000
    103       1.0442      1.00000
    104       1.0442      1.00000
    105       1.1523      1.00000
    106       1.1523      1.00000
    107       1.3415      1.00000
    108       1.4708      1.00000
    109       1.6633      1.00000
    110       1.6633      1.00000
    111       1.7927      1.00000
    112       1.8515      1.00000
    113       1.8847      1.00000
    114       1.9011      1.00000
    115       1.9011      1.00000
    116       1.9205      1.00000
    117       1.9205      1.00000
    118       1.9818      1.00000
    119       1.9818      1.00000
    120       2.0084      1.00000
    121       2.3459      1.00000
    122       2.3528      1.00000
    123       2.3528      1.00000
    124       2.4047      1.00000
    125       2.4384      1.00000
    126       2.4384      1.00000
    127       2.5171      1.00000
    128       2.5280      1.00000
    129       2.5301      1.00000
    130       2.5301      1.00000
    131       2.5632      1.00000
    132       2.5632      1.00000
    133       2.5874      1.00000
    134       2.5874      1.00000
    135       2.6359      1.00000
    136       2.6359      1.00000
    137       2.6385      1.00000
    138       2.7238      1.00000
    139       2.7238      1.00000
    140       2.7315      1.00000
    141       2.7853      1.00000
    142       2.8661      1.00000
    143       2.8734      1.00000
    144       2.8734      1.00000
    145       2.9459      1.00000
    146       2.9459      1.00000
    147       3.0188      1.00000
    148       3.0188      1.00000
    149       3.0525      1.00000
    150       3.0590      1.00000
    151       3.0590      1.00000
    152       3.0745      1.00000
    153       3.4167      1.00000
    154       3.4167      1.00000
    155       3.5077      1.00000
    156       3.6160      1.00000
    157       3.7319      1.00000
    158       3.7319      1.00000
    159       3.7739      1.00000
    160       3.8158      1.00000
    161       3.8158      1.00000
    162       4.0688      1.00000
    163       4.0688      1.00000
    164       4.2344      1.00000
    165       4.4647      1.00000
    166       4.5747      1.00000
    167       4.5859      1.00000
    168       4.5859      1.00000
    169       4.8485      1.00000
    170       4.8582      1.00000
    171       4.8582      1.00000
    172       4.9350      1.00000
    173       4.9350      1.00000
    174       4.9680      1.00000
    175       4.9680      1.00000
    176       4.9958      1.00000
    177       5.1670      1.00000
    178       5.1670      1.00000
    179       5.1803      1.00000
    180       5.2106      1.00000
    181       5.2106      1.00000
    182       5.2209      1.00000
    183       5.2209      1.00000
    184       5.2281      1.00000
    185       5.3287      1.00000
    186       5.3287      1.00000
    187       5.3628      1.00000
    188       5.4442      1.00000
    189       5.5315      1.00000
    190       5.5318      1.00000
    191       5.5318      1.00000
    192       5.5686      1.00000
    193       5.5686      1.00000
    194       5.5713      1.00000
    195       5.6187      1.00000
    196       5.6187      1.00000
    197       5.6344      1.00000
    198       5.6344      1.00000
    199       5.6393      1.00000
    200       5.6444      1.00000
    201       5.6585      1.00000
    202       5.6592      1.00000
    203       5.6673      1.00000
    204       5.6673      1.00000
    205       5.7623      1.00000
    206       5.7623      1.00000
    207       5.7820      1.00000
    208       5.7820      1.00000
    209       5.7859      1.00000
    210       5.8926      1.00000
    211       5.8998      1.00000
    212       5.9125      1.00000
    213       5.9125      1.00000
    214       5.9380      1.00000
    215       5.9380      1.00000
    216       5.9608      1.00000
    217       5.9827      1.00000
    218       5.9827      1.00000
    219       6.0246      1.00000
    220       6.0246      1.00000
    221       6.0420      1.00000
    222       6.0420      1.00000
    223       6.0665      1.00000
    224       6.0927      1.00000
    225       7.1082      0.27083
    226       7.1273      0.20882
    227       7.1273      0.16963
    228       7.3284     -0.06833
    229       7.3690     -0.03496
    230       7.3734     -0.03441
    231       7.3734     -0.02444
    232       7.4300     -0.02643
    233       7.4300     -0.01724
    234       7.4832     -0.00229
    235       7.4832     -0.00177
    236       7.5260     -0.00052
    237       7.5260      0.00000
    238       7.5556      0.00000
    239       7.6029      0.00000
    240       7.6029      0.00000
    241       7.6056      0.00000
    242       7.7377      0.00000
    243       7.7377      0.00000
    244       7.7664      0.00000
    245       7.8663      0.00000
    246       7.9110      0.00000
    247       7.9110      0.00000
    248       7.9527      0.00000
    249       8.1354      0.00000
    250       8.1354      0.00000
    251       8.1464      0.00000
    252       8.1841      0.00000
    253       8.1841      0.00000
    254       8.3366      0.00000
    255       8.3532      0.00000
    256       8.3532      0.00000
    257       9.1635      0.00000
    258       9.5980      0.00000
    259       9.5980      0.00000
    260       9.6605      0.00000
    261       9.9410      0.00000
    262      10.2355      0.00000
    263      10.2355      0.00000
    264      10.2894      0.00000
    265      10.3035      0.00000
    266      10.3182      0.00000
    267      10.3182      0.00000
    268      10.6643      0.00000
    269      10.6643      0.00000
    270      10.9461      0.00000
    271      10.9461      0.00000
    272      11.0789      0.00000
    273      11.4719      0.00000
    274      11.4719      0.00000
    275      11.4988      0.00000
    276      11.7337      0.00000
    277      11.7337      0.00000
    278      11.7492      0.00000
    279      11.7720      0.00000
    280      11.9840      0.00000
    281      11.9840      0.00000
    282      11.9889      0.00000
    283      12.0565      0.00000
    284      12.0565      0.00000
    285      12.1745      0.00000
    286      12.4536      0.00000
    287      12.4700      0.00000
    288      12.4700      0.00000
    289      12.6990      0.00000
    290      12.8405      0.00000
    291      12.8405      0.00000
    292      13.3365      0.00000
    293      13.3365      0.00000
    294      13.4285      0.00000
    295      13.4958      0.00000
    296      13.5548      0.00000
    297      13.5548      0.00000
    298      13.5658      0.00000
    299      13.6479      0.00000
    300      13.6562      0.00000
    301      13.6562      0.00000
    302      13.8300      0.00000
    303      13.8300      0.00000
    304      13.9005      0.00000
    305      13.9005      0.00000
    306      14.0896      0.00000
    307      14.2820      0.00000
    308      14.2820      0.00000
    309      14.5387      0.00000
    310      14.5387      0.00000
    311      14.6370      0.00000
    312      14.6679      0.00000
    313      14.7089      0.00000
    314      14.7089      0.00000
    315      14.8018      0.00000
    316      14.8484      0.00000
    317      14.8585      0.00000
    318      14.8585      0.00000
    319      15.0738      0.00000
    320      15.0741      0.00000
    321      15.0829      0.00000
    322      15.1167      0.00000
    323      15.1738      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  24.709   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
  3.678  -1.024  -0.001  -0.001  -0.005   0.000   0.000   0.001
 -1.024   0.340   0.000   0.000   0.002  -0.000  -0.000  -0.000
 -0.001   0.000   1.213   0.002  -0.005  -0.086  -0.000   0.000
 -0.001   0.000   0.002   1.213  -0.005  -0.000  -0.086   0.000
 -0.005   0.002  -0.005  -0.005   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
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -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   0.362   0.000   0.748
    2        0.387   0.362   0.000   0.749
    3        0.386   0.360   0.000   0.746
    4        0.386   0.361   0.000   0.747
    5        0.387   0.362   0.000   0.748
    6        0.386   0.362   0.000   0.748
    7        0.411   0.354   0.000   0.765
    8        0.421   6.527   7.386  14.333
    9        0.418   6.519   7.395  14.332
   10        0.416   6.518   7.397  14.331
   11        0.412   6.511   7.429  14.352
   12        0.416   6.509   7.443  14.368
   13        0.418   6.519   7.384  14.321
   14        0.420   6.526   7.461  14.407
   15        0.417   6.518   7.466  14.401
   16        0.416   6.517   7.407  14.340
   17        0.420   6.526   7.472  14.418
   18        0.421   6.527   7.367  14.315
   19        0.415   6.510   7.422  14.347
   20        0.421   6.526   7.391  14.339
   21        0.421   6.527   7.421  14.368
   22        0.416   6.516   7.448  14.380
   23        0.415   6.509   7.426  14.350
   24        1.331   2.403   0.000   3.733
   25        1.327   2.386   0.000   3.713
   26        1.349   2.310   0.000   3.659
   27        1.327   2.381   0.000   3.707
   28        1.331   2.403   0.000   3.733
   29        1.327   2.385   0.000   3.712
   30        1.330   2.404   0.000   3.734
   31        1.360   2.294   0.000   3.654
   32        1.329   2.388   0.000   3.717
   33        1.326   2.387   0.000   3.713
   34        1.328   2.387   0.000   3.715
   35        1.327   2.388   0.000   3.716
   36        1.329   2.378   0.000   3.707
   37        1.359   2.296   0.000   3.655
   38        1.330   2.388   0.000   3.718
   39        1.327   2.380   0.000   3.707
   40        1.329   2.380   0.000   3.709
   41        1.327   2.389   0.000   3.716
   42        1.329   2.386   0.000   3.714
   43        1.359   2.301   0.000   3.660
   44        1.329   2.386   0.000   3.715
   45        1.327   2.381   0.000   3.708
   46        1.329   2.388   0.000   3.717
   47        1.327   2.386   0.000   3.713
   48        1.330   2.389   0.000   3.718
   49        1.328   2.385   0.000   3.714
   50        1.329   2.381   0.000   3.710
   51        1.328   2.386   0.000   3.714
   52        1.358   2.292   0.000   3.650
   53        1.329   2.384   0.000   3.713
   54        1.327   2.388   0.000   3.714
   55        1.327   2.386   0.000   3.713
--------------------------------------------------
tot         52.059 182.768 118.717 353.543
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4        0.000  -0.000   0.000   0.000
    5        0.000  -0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000   0.000  -0.000
    8       -0.000   0.000  -0.000  -0.000
    9        0.000   0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000   0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000  -0.000   0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000  -0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000  -0.000
   45       -0.000   0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000   0.000   0.000  -0.000
   49        0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000  -0.000
   54        0.000  -0.000   0.000   0.000
   55        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.001   0.000
 
    CHARGE:  cpu time    0.7084: real time    0.7125
    FORLOC:  cpu time    0.0552: real time    0.0555
    FORNL :  cpu time    4.5417: real time    4.5688
    STRESS:  cpu time   12.0970: real time   12.1678
    FORCOR:  cpu time    0.3395: real time    0.3413
    FORHAR:  cpu time    0.0842: real time    0.0847
    MIXING:  cpu time    0.0098: real time    0.0098
    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   -9863.05928 -9863.05928 -9863.05928    89.34026   -89.34026    89.34026
  Hartree  7613.92672  7613.92672  7613.92672    47.59838   -47.59838    47.59838
  E(xc)   -2320.56390 -2320.56390 -2320.56390    -0.04667     0.04667    -0.04667
  Local   -5132.40969 -5132.40969 -5132.40969  -134.36904   134.36904  -134.36904
  n-local  1923.46186  1927.55800  1932.27858     2.16643    -2.00535     2.10457
  augment  1768.57490  1768.57490  1768.57490     0.19321    -0.19321     0.19321
  Kinetic  4719.95933  4741.94352  4749.50680    -3.88160     4.72239    -4.20767
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.27857     1.27857     1.27857     0.53772    -0.53772     0.53772
  in kB       2.31341     2.31341     2.31341     0.97293    -0.97293     0.97293
  external pressure =        2.31 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
 -----------------------------------------------------------------------------------------------
   -.130E+01 -.121E+01 -.121E+01   0.126E+01 0.115E+01 0.115E+01   0.532E-01 0.424E-01 0.424E-01   -.433E-05 -.675E-04 -.675E-04
   0.252E+01 0.224E+01 0.224E+01   -.278E+01 -.245E+01 -.245E+01   0.243E+00 0.252E+00 0.252E+00   0.528E-04 0.175E-05 0.175E-05
   0.121E+01 -.121E+01 0.130E+01   -.115E+01 0.115E+01 -.126E+01   -.424E-01 0.424E-01 -.532E-01   0.675E-04 -.675E-04 0.433E-05
   0.121E+01 0.130E+01 -.121E+01   -.115E+01 -.126E+01 0.115E+01   -.424E-01 -.532E-01 0.424E-01   0.675E-04 0.433E-05 -.675E-04
   -.224E+01 -.252E+01 0.224E+01   0.245E+01 0.278E+01 -.245E+01   -.252E+00 -.243E+00 0.252E+00   -.175E-05 -.528E-04 0.175E-05
   -.224E+01 0.224E+01 -.252E+01   0.245E+01 -.245E+01 0.278E+01   -.252E+00 0.252E+00 -.243E+00   -.175E-05 0.175E-05 -.528E-04
   -.125E+02 0.125E+02 0.125E+02   0.128E+02 -.128E+02 -.128E+02   -.448E-01 0.448E-01 0.448E-01   -.759E-04 0.759E-04 0.759E-04
   0.305E+02 0.213E+02 0.266E+02   -.307E+02 -.191E+02 -.266E+02   0.119E+00 -.231E+01 0.720E-01   -.116E-02 -.798E-03 -.327E-02
   -.400E+02 -.178E+02 0.400E+02   0.402E+02 0.153E+02 -.402E+02   -.187E+00 0.251E+01 0.187E+00   -.886E-04 0.888E-03 0.886E-04
   0.127E+02 -.127E+02 0.144E+01   -.125E+02 0.125E+02 0.785E+00   -.143E+00 0.143E+00 -.216E+01   0.965E-03 -.965E-03 0.235E-02
   0.531E+00 -.531E+00 -.531E+00   -.681E+00 0.681E+00 0.681E+00   0.152E+00 -.152E+00 -.152E+00   -.111E-02 0.111E-02 0.111E-02
   0.341E+02 -.341E+02 -.215E+02   -.341E+02 0.341E+02 0.183E+02   0.385E-01 -.385E-01 0.309E+01   -.548E-03 0.548E-03 0.560E-02
   -.400E+02 0.400E+02 -.178E+02   0.402E+02 -.402E+02 0.153E+02   -.187E+00 0.187E+00 0.251E+01   -.886E-04 0.886E-04 0.888E-03
   -.213E+02 -.305E+02 0.266E+02   0.191E+02 0.307E+02 -.266E+02   0.231E+01 -.119E+00 0.720E-01   0.798E-03 0.116E-02 -.327E-02
   0.178E+02 0.400E+02 0.401E+02   -.153E+02 -.402E+02 -.402E+02   -.251E+01 0.187E+00 0.187E+00   -.888E-03 0.886E-04 0.886E-04
   0.127E+02 0.144E+01 -.127E+02   -.125E+02 0.785E+00 0.125E+02   -.143E+00 -.216E+01 0.143E+00   0.965E-03 0.235E-02 -.965E-03
   -.213E+02 0.266E+02 -.305E+02   0.191E+02 -.266E+02 0.307E+02   0.231E+01 0.720E-01 -.119E+00   0.798E-03 -.327E-02 0.116E-02
   0.305E+02 0.266E+02 0.213E+02   -.307E+02 -.266E+02 -.191E+02   0.119E+00 0.720E-01 -.231E+01   -.116E-02 -.327E-02 -.798E-03
   0.341E+02 -.215E+02 -.341E+02   -.341E+02 0.183E+02 0.341E+02   0.385E-01 0.309E+01 -.385E-01   -.548E-03 0.560E-02 0.548E-03
   -.266E+02 -.305E+02 0.213E+02   0.266E+02 0.307E+02 -.191E+02   -.720E-01 -.119E+00 -.231E+01   0.327E-02 0.116E-02 -.798E-03
   -.266E+02 0.213E+02 -.305E+02   0.266E+02 -.191E+02 0.307E+02   -.720E-01 -.231E+01 -.119E+00   0.327E-02 -.798E-03 0.116E-02
   -.144E+01 -.127E+02 -.127E+02   -.785E+00 0.125E+02 0.125E+02   0.216E+01 0.143E+00 0.143E+00   -.235E-02 -.965E-03 -.965E-03
   0.215E+02 -.341E+02 -.341E+02   -.183E+02 0.341E+02 0.341E+02   -.309E+01 -.385E-01 -.385E-01   -.560E-02 0.548E-03 0.548E-03
   -.185E+03 -.177E+03 0.185E+03   0.186E+03 0.176E+03 -.186E+03   -.705E+00 0.406E+00 0.705E+00   -.115E-02 -.245E-02 0.115E-02
   0.190E+03 -.190E+03 0.198E+03   -.191E+03 0.191E+03 -.197E+03   0.937E-01 -.937E-01 -.288E+00   0.443E-03 -.443E-03 0.129E-02
   0.208E+03 -.208E+03 -.208E+03   -.210E+03 0.210E+03 0.210E+03   0.192E+01 -.192E+01 -.192E+01   0.106E-02 -.106E-02 -.106E-02
   -.198E+03 -.190E+03 -.190E+03   0.197E+03 0.191E+03 0.191E+03   0.288E+00 -.937E-01 -.937E-01   -.129E-02 -.443E-03 -.443E-03
   -.185E+03 0.185E+03 -.177E+03   0.186E+03 -.186E+03 0.176E+03   -.705E+00 0.705E+00 0.406E+00   -.115E-02 0.115E-02 -.245E-02
   0.190E+03 0.198E+03 -.190E+03   -.191E+03 -.197E+03 0.191E+03   0.937E-01 -.288E+00 -.937E-01   0.443E-03 0.129E-02 -.443E-03
   0.177E+03 0.185E+03 0.185E+03   -.176E+03 -.186E+03 -.186E+03   -.406E+00 0.705E+00 0.705E+00   0.245E-02 0.115E-02 0.115E-02
   -.222E+03 0.222E+03 0.222E+03   0.225E+03 -.225E+03 -.225E+03   -.340E+01 0.340E+01 0.340E+01   -.679E-03 0.679E-03 0.679E-03
   -.177E+03 -.175E+03 0.190E+03   0.177E+03 0.175E+03 -.189E+03   -.620E-01 0.193E-01 -.345E+00   -.831E-03 -.797E-03 0.352E-03
   -.189E+03 -.194E+03 -.193E+03   0.189E+03 0.194E+03 0.193E+03   -.168E-01 -.816E-01 0.196E+00   -.473E-03 0.513E-03 0.257E-03
   -.177E+03 0.190E+03 -.175E+03   0.177E+03 -.189E+03 0.175E+03   -.620E-01 -.345E+00 0.193E-01   -.831E-03 0.352E-03 -.797E-03
   -.189E+03 0.195E+03 0.189E+03   0.189E+03 -.195E+03 -.189E+03   -.153E+00 -.551E+00 0.153E+00   0.449E-03 -.399E-03 -.449E-03
   0.194E+03 0.193E+03 0.193E+03   -.193E+03 -.193E+03 -.193E+03   -.208E+00 0.364E-01 0.364E-01   0.196E-02 0.744E-03 0.744E-03
   0.220E+03 0.214E+03 -.220E+03   -.224E+03 -.217E+03 0.224E+03   0.335E+01 0.279E+01 -.335E+01   -.297E-03 0.486E-03 0.297E-03
   0.188E+03 -.178E+03 -.178E+03   -.188E+03 0.178E+03 0.178E+03   -.489E+00 -.440E-01 -.440E-01   0.104E-02 -.186E-03 -.186E-03
   0.193E+03 -.194E+03 0.189E+03   -.193E+03 0.194E+03 -.189E+03   -.196E+00 -.816E-01 0.168E-01   -.257E-03 0.513E-03 0.473E-03
   -.193E+03 -.194E+03 0.193E+03   0.193E+03 0.193E+03 -.193E+03   -.364E-01 0.208E+00 0.364E-01   -.744E-03 -.196E-02 0.744E-03
   -.189E+03 0.189E+03 0.195E+03   0.189E+03 -.189E+03 -.195E+03   -.153E+00 0.153E+00 -.551E+00   0.449E-03 -.449E-03 -.399E-03
   0.175E+03 0.177E+03 0.190E+03   -.175E+03 -.177E+03 -.189E+03   -.193E-01 0.620E-01 -.345E+00   0.797E-03 0.831E-03 0.352E-03
   0.220E+03 -.220E+03 0.214E+03   -.224E+03 0.224E+03 -.217E+03   0.335E+01 -.335E+01 0.279E+01   -.297E-03 0.297E-03 0.486E-03
   0.178E+03 -.188E+03 -.178E+03   -.178E+03 0.188E+03 0.178E+03   0.440E-01 0.489E+00 -.440E-01   0.186E-03 -.104E-02 -.186E-03
   0.193E+03 0.189E+03 -.194E+03   -.193E+03 -.189E+03 0.194E+03   -.196E+00 0.168E-01 -.816E-01   -.257E-03 0.473E-03 0.513E-03
   -.190E+03 0.177E+03 -.175E+03   0.189E+03 -.177E+03 0.175E+03   0.345E+00 0.620E-01 0.193E-01   -.352E-03 0.831E-03 -.797E-03
   -.189E+03 -.193E+03 -.194E+03   0.189E+03 0.193E+03 0.194E+03   -.168E-01 0.196E+00 -.816E-01   -.473E-03 0.257E-03 0.513E-03
   -.190E+03 -.175E+03 0.177E+03   0.189E+03 0.175E+03 -.177E+03   0.345E+00 0.193E-01 0.620E-01   -.352E-03 -.797E-03 0.831E-03
   0.178E+03 -.178E+03 -.188E+03   -.178E+03 0.178E+03 0.188E+03   0.440E-01 -.440E-01 0.489E+00   0.186E-03 -.186E-03 -.104E-02
   -.193E+03 0.193E+03 -.194E+03   0.193E+03 -.193E+03 0.193E+03   -.364E-01 0.364E-01 0.208E+00   -.744E-03 0.744E-03 -.196E-02
   0.175E+03 0.190E+03 0.177E+03   -.175E+03 -.189E+03 -.177E+03   -.193E-01 -.345E+00 0.620E-01   0.797E-03 0.352E-03 0.831E-03
   -.214E+03 -.220E+03 -.220E+03   0.217E+03 0.224E+03 0.224E+03   -.279E+01 -.335E+01 -.335E+01   -.486E-03 0.297E-03 0.297E-03
   -.195E+03 0.189E+03 0.189E+03   0.195E+03 -.189E+03 -.189E+03   0.551E+00 0.153E+00 0.153E+00   0.399E-03 -.449E-03 -.449E-03
   0.194E+03 0.189E+03 -.193E+03   -.194E+03 -.189E+03 0.193E+03   0.816E-01 0.168E-01 0.196E+00   -.513E-03 0.473E-03 0.257E-03
   0.194E+03 -.193E+03 0.189E+03   -.194E+03 0.193E+03 -.189E+03   0.816E-01 0.196E+00 0.168E-01   -.513E-03 0.257E-03 0.473E-03
 -----------------------------------------------------------------------------------------------
   -.143E+01 0.143E+01 0.143E+01   -.171E-12 0.199E-12 0.512E-12   0.144E+01 -.144E+01 -.144E+01   -.441E-02 0.441E-02 0.441E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00015     -0.00112     -0.00112         0.014589     -0.010461     -0.010461
      2.38298      7.18548      7.18548        -0.008324      0.036180      0.036180
      4.80248     -0.00112      4.80121         0.010461     -0.010461     -0.014589
      4.80248      4.80121     -0.00112         0.010461     -0.014589     -0.010461
      7.21861      2.41838      7.18548        -0.036180      0.008324      0.036180
      7.21861      7.18548      2.41838        -0.036180      0.036180      0.008324
      1.90294      2.89842      2.89842         0.198620     -0.198620     -0.198620
      1.21739      1.20720      6.02553        -0.055164     -0.076540      0.067949
      8.38040      8.39148      6.02369         0.000898      0.005089     -0.000898
      3.61145      1.18991      8.41895         0.006762     -0.006762      0.068101
      5.99854      8.40555      8.40555         0.000975     -0.000975     -0.000975
      1.22416      3.57720      8.38804         0.001795     -0.001795     -0.087928
      8.38040      6.02369      8.39148         0.000898     -0.000898      0.005089
      3.59416      3.58397      6.02553         0.076540      0.055164      0.067949
      6.01260      6.02369      6.02369        -0.005089     -0.000898     -0.000898
      3.61145      8.41895      1.18991         0.006762      0.068101     -0.006762
      3.59416      6.02553      3.58397         0.076540      0.067949      0.055164
      1.21739      6.02553      1.20720        -0.055164      0.067949     -0.076540
      1.22416      8.38804      3.57720         0.001795     -0.087928     -0.001795
      8.37856      3.58397      1.20720        -0.067949      0.055164     -0.076540
      8.37856      1.20720      3.58397        -0.067949     -0.076540      0.055164
      5.98514      1.18991      1.18991        -0.068101     -0.006762     -0.006762
      6.01605      3.57720      3.57720         0.087928     -0.001795     -0.001795
      1.03520      1.06587      3.76616        -0.186935     -0.052493      0.186935
      6.12711      8.27697      6.14214        -0.000596      0.000596     -0.001078
      3.72444      1.07692      1.07692        -0.022807      0.022807      0.022807
      8.26195      8.27697      8.27697         0.001078      0.000596      0.000596
      1.03520      3.76616      1.06587        -0.186935      0.186935     -0.052493
      6.12711      6.14214      8.27697        -0.000596     -0.001078      0.000596
      3.73549      3.76616      3.76616         0.052493      0.186935      0.186935
      8.24039      6.16370      6.16370        -0.002931      0.002931      0.002931
      1.06062      5.86229      8.51216         0.002101      0.033142     -0.039850
      3.47548      8.27663      3.45881         0.027507      0.040903     -0.042824
      1.06062      8.51216      5.86229         0.002101     -0.039850      0.033142
      3.47594      6.13989      1.32543         0.019225     -0.008038     -0.019225
      3.72516      8.52792      8.52792         0.043946      0.015130      0.015130
      1.36309      6.15162      3.43827         0.019011     -0.212919     -0.019011
      3.71038      5.86338      5.86338         0.017053      0.076168      0.076168
      1.34255      8.27663      1.32588         0.042824      0.040903     -0.027507
      5.87617      1.07620      8.52792        -0.015130     -0.043946      0.015130
      3.47594      1.32543      6.13989         0.019225     -0.019225     -0.008038
      8.54180      3.74075      8.51216        -0.033142     -0.002101     -0.039850
      1.36309      3.43827      6.15162         0.019011     -0.019011     -0.212919
      8.54071      1.09098      5.86338        -0.076168     -0.017053      0.076168
      1.34255      1.32588      8.27663         0.042824     -0.027507      0.040903
      5.89192      3.74075      5.86229         0.039850     -0.002101      0.033142
      3.47548      3.45881      8.27663         0.027507     -0.042824      0.040903
      5.89192      5.86229      3.74075         0.039850      0.033142     -0.002101
      8.54071      5.86338      1.09098        -0.076168      0.076168     -0.017053
      5.87617      8.52792      1.07620        -0.015130      0.015130     -0.043946
      8.54180      8.51216      3.74075        -0.033142     -0.039850     -0.002101
      8.25247      3.43827      3.43827         0.212919     -0.019011     -0.019011
      8.26420      1.32543      1.32543         0.008038     -0.019225     -0.019225
      6.12746      1.32588      3.45881        -0.040903     -0.027507     -0.042824
      6.12746      3.45881      1.32588        -0.040903     -0.042824     -0.027507
 -----------------------------------------------------------------------------------
    total drift:                                0.003311     -0.003313     -0.003311


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.53884714 eV

  energy  without entropy=     -299.53884714  energy(sigma->0) =     -299.53884714
 
 d Force = 0.1034126E+00[ 0.503E-01, 0.157E+00]  d Energy = 0.1048392E+00-0.143E-02
 d Force =-0.3196931E+02[-0.333E+02,-0.306E+02]  d Ewald  =-0.3197485E+02 0.553E-02


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


    POTLOK:  cpu time    0.3184: real time    0.3200


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


  energy of chain is (eV)         0.000000 for this image         0.000000
  tangential force (eV/A)        -0.335651
  left and right image   0.417727  0.418788 A
 TANGENT                                        CHAIN-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00058      0.00011      0.00011         0.000193      0.000037      0.000037
     -0.00032      0.00038      0.00038        -0.000108      0.000127      0.000127
     -0.00011      0.00011     -0.00058        -0.000037      0.000037     -0.000193
     -0.00011     -0.00058      0.00011        -0.000037     -0.000193      0.000037
     -0.00038      0.00032      0.00038        -0.000127      0.000108      0.000127
     -0.00038      0.00038      0.00032        -0.000127      0.000127      0.000108
     -0.57537      0.57537      0.57537        -0.193125      0.193125      0.193125
     -0.00672     -0.00902     -0.00454        -0.002257     -0.003028     -0.001522
      0.00002      0.00050     -0.00002         0.000008      0.000168     -0.000008
      0.00872     -0.00872      0.01065         0.002928     -0.002928      0.003574
      0.00029     -0.00029     -0.00029         0.000097     -0.000097     -0.000097
     -0.00129      0.00129      0.00512        -0.000434      0.000434      0.001720
      0.00002     -0.00002      0.00050         0.000008     -0.000008      0.000168
      0.00902      0.00672     -0.00454         0.003028      0.002257     -0.001522
     -0.00050     -0.00002     -0.00002        -0.000168     -0.000008     -0.000008
      0.00872      0.01065     -0.00872         0.002928      0.003574     -0.002928
      0.00902     -0.00454      0.00672         0.003028     -0.001522      0.002257
     -0.00672     -0.00454     -0.00902        -0.002257     -0.001522     -0.003028
     -0.00129      0.00512      0.00129        -0.000434      0.001720      0.000434
      0.00454      0.00672     -0.00902         0.001522      0.002257     -0.003028
      0.00454     -0.00902      0.00672         0.001522     -0.003028      0.002257
     -0.01065     -0.00872     -0.00872        -0.003574     -0.002928     -0.002928
     -0.00512      0.00129      0.00129        -0.001720      0.000434      0.000434
      0.00725      0.00846     -0.00725         0.002434      0.002841     -0.002434
     -0.00045      0.00045     -0.00110        -0.000151      0.000151     -0.000370
      0.02686     -0.02686     -0.02686         0.009014     -0.009014     -0.009014
      0.00110      0.00045      0.00045         0.000370      0.000151      0.000151
      0.00725     -0.00725      0.00846         0.002434     -0.002434      0.002841
     -0.00045     -0.00110      0.00045        -0.000151     -0.000370      0.000151
     -0.00846     -0.00725     -0.00725        -0.002841     -0.002434     -0.002434
     -0.00006      0.00006      0.00006        -0.000021      0.000021      0.000021
     -0.00010     -0.00028      0.00209        -0.000035     -0.000095      0.000700
     -0.00082      0.00134     -0.00073        -0.000275      0.000449     -0.000243
     -0.00010      0.00209     -0.00028        -0.000035      0.000700     -0.000095
     -0.00035     -0.00299      0.00035        -0.000119     -0.001005      0.000119
      0.00119      0.00250      0.00250         0.000400      0.000838      0.000838
      0.00026     -0.02738     -0.00026         0.000088     -0.009189     -0.000088
      0.00088      0.00033      0.00033         0.000295      0.000111      0.000111
      0.00073      0.00134      0.00082         0.000243      0.000449      0.000275
     -0.00250     -0.00119      0.00250        -0.000838     -0.000400      0.000838
     -0.00035      0.00035     -0.00299        -0.000119      0.000119     -0.001005
      0.00028      0.00010      0.00209         0.000095      0.000035      0.000700
      0.00026     -0.00026     -0.02738         0.000088     -0.000088     -0.009189
     -0.00033     -0.00088      0.00033        -0.000111     -0.000295      0.000111
      0.00073      0.00082      0.00134         0.000243      0.000275      0.000449
     -0.00209      0.00010     -0.00028        -0.000700      0.000035     -0.000095
     -0.00082     -0.00073      0.00134        -0.000275     -0.000243      0.000449
     -0.00209     -0.00028      0.00010        -0.000700     -0.000095      0.000035
     -0.00033      0.00033     -0.00088        -0.000111      0.000111     -0.000295
     -0.00250      0.00250     -0.00119        -0.000838      0.000838     -0.000400
      0.00028      0.00209      0.00010         0.000095      0.000700      0.000035
      0.02738     -0.00026     -0.00026         0.009189     -0.000088     -0.000088
      0.00299      0.00035      0.00035         0.001005      0.000119      0.000119
     -0.00134      0.00082     -0.00073        -0.000449      0.000275     -0.000243
     -0.00134     -0.00073      0.00082        -0.000449     -0.000243      0.000275
 -----------------------------------------------------------------------------------
 CHAIN + TOTAL  (eV/Angst)
 ----------------------------------------------
      0.01478     -0.01042     -0.01042
     -0.00843      0.03631      0.03631
      0.01042     -0.01042     -0.01478
      0.01042     -0.01478     -0.01042
     -0.03631      0.00843      0.03631
     -0.03631      0.03631      0.00843
      0.00550     -0.00550     -0.00550
     -0.05742     -0.07957      0.06643
      0.00091      0.00526     -0.00091
      0.00969     -0.00969      0.07168
      0.00107     -0.00107     -0.00107
      0.00136     -0.00136     -0.08621
      0.00091     -0.00091      0.00526
      0.07957      0.05742      0.06643
     -0.00526     -0.00091     -0.00091
      0.00969      0.07168     -0.00969
      0.07957      0.06643      0.05742
     -0.05742      0.06643     -0.07957
      0.00136     -0.08621     -0.00136
     -0.06643      0.05742     -0.07957
     -0.06643     -0.07957      0.05742
     -0.07168     -0.00969     -0.00969
      0.08621     -0.00136     -0.00136
     -0.18450     -0.04965      0.18450
     -0.00075      0.00075     -0.00145
     -0.01379      0.01379      0.01379
      0.00145      0.00075      0.00075
     -0.18450      0.18450     -0.04965
     -0.00075     -0.00145      0.00075
      0.04965      0.18450      0.18450
     -0.00295      0.00295      0.00295
      0.00207      0.03305     -0.03915
      0.02723      0.04135     -0.04307
      0.00207     -0.03915      0.03305
      0.01911     -0.00904     -0.01911
      0.04435      0.01597      0.01597
      0.01910     -0.22211     -0.01910
      0.01735      0.07628      0.07628
      0.04307      0.04135     -0.02723
     -0.01597     -0.04435      0.01597
      0.01911     -0.01911     -0.00904
     -0.03305     -0.00207     -0.03915
      0.01910     -0.01910     -0.22211
     -0.07628     -0.01735      0.07628
      0.04307     -0.02723      0.04135
      0.03915     -0.00207      0.03305
      0.02723     -0.04307      0.04135
      0.03915      0.03305     -0.00207
     -0.07628      0.07628     -0.01735
     -0.01597      0.01597     -0.04435
     -0.03305     -0.03915     -0.00207
      0.22211     -0.01910     -0.01910
      0.00904     -0.01911     -0.01911
     -0.04135     -0.02723     -0.04307
     -0.04135     -0.04307     -0.02723
 ----------------------------------------------
 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   85.0105: real time   85.3417
    FEWALD:  cpu time    0.0016: real time    0.0017

 real space projection operators:
  total allocation   :      16161.30 KBytes
  max/ min on nodes  :       1377.80       1314.41

    ORTHCH:  cpu time    1.9203: real time    1.9322
     LOOP+:  cpu time  397.2949: real time  399.3800


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


    POTLOK:  cpu time    0.3480: real time    0.3510
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time   25.4710: real time   25.6094
 BZINTS: Fermi energy:  6.994688;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542293
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.7046: real time    0.7079
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time   26.5600: real time   26.7049

 eigenvalue-minimisations  :  7685
 total energy-change (2. order) : 0.9959425E-01  (-0.3400139E+00)
 number of electron     453.0000011 magnetization       0.0006375
 augmentation part      131.9779439 magnetization       0.0005041

 Broyden mixing:
  rms(total) = 0.10404E+00    rms(broyden)= 0.10351E+00
  rms(prec ) = 0.11087E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29592.98124118
  -Hartree energ DENC   =    -22838.33437573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.56696409
  PAW double counting   =     63420.59306659   -66264.47148300
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.81817449
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.43926166 eV

  energy without entropy =     -299.43926166  energy(sigma->0) =     -299.43926166


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




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


    POTLOK:  cpu time    0.3224: real time    0.3245
    SETDIJ:  cpu time    0.0272: real time    0.0274
     EDDAV:  cpu time   19.8258: real time   19.9356
 BZINTS: Fermi energy:  6.992009;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.543502
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.7118: real time    0.7152
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time   20.8977: real time   21.0132

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) :-0.1279530E+00  (-0.1315238E+00)
 number of electron     453.0000011 magnetization       0.0005725
 augmentation part      132.0133049 magnetization       0.0004579

 Broyden mixing:
  rms(total) = 0.72381E-01    rms(broyden)= 0.72345E-01
  rms(prec ) = 0.91035E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6437
  0.6437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29592.98124118
  -Hartree energ DENC   =    -22837.66432177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54225934
  PAW double counting   =     63445.72042102   -66289.42302052
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.76729356
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.56721462 eV

  energy without entropy =     -299.56721462  energy(sigma->0) =     -299.56721462


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




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


    POTLOK:  cpu time    0.3169: real time    0.3189
    SETDIJ:  cpu time    0.0269: real time    0.0270
     EDDAV:  cpu time   21.7639: real time   21.8826
 BZINTS: Fermi energy:  6.995533;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.537936
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.6986: real time    0.7020
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time   22.8163: real time   22.9406

 eigenvalue-minimisations  :  6352
 total energy-change (2. order) :-0.1112842E-01  (-0.8369369E-02)
 number of electron     453.0000010 magnetization       0.0005436
 augmentation part      131.9687089 magnetization       0.0004554

 Broyden mixing:
  rms(total) = 0.15015E+00    rms(broyden)= 0.15007E+00
  rms(prec ) = 0.21642E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4323
  0.7052  0.1595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29592.98124118
  -Hartree energ DENC   =    -22838.85146421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.57878390
  PAW double counting   =     63438.06130807   -66282.00095294
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.39075873
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.57834304 eV

  energy without entropy =     -299.57834304  energy(sigma->0) =     -299.57834304


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




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


    POTLOK:  cpu time    0.3217: real time    0.3239
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   20.9756: real time   21.0940
 BZINTS: Fermi energy:  6.994859;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.540302
       DOS:  cpu time    0.0034: real time    0.0035
    CHARGE:  cpu time    0.6986: real time    0.7019
    MIXING:  cpu time    0.0085: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time   22.0352: real time   22.1593

 eigenvalue-minimisations  :  6048
 total energy-change (2. order) : 0.1252915E-01  (-0.5966589E-02)
 number of electron     453.0000011 magnetization       0.0005181
 augmentation part      131.9677320 magnetization       0.0004297

 Broyden mixing:
  rms(total) = 0.52682E-01    rms(broyden)= 0.52550E-01
  rms(prec ) = 0.69179E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4112
  0.5503  0.5503  0.1328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29592.98124118
  -Hartree energ DENC   =    -22838.74759434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.57644728
  PAW double counting   =     63434.66330252   -66278.59912450
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.48358571
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.56581389 eV

  energy without entropy =     -299.56581389  energy(sigma->0) =     -299.56581389


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




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


    POTLOK:  cpu time    0.3367: real time    0.3420
    SETDIJ:  cpu time    0.0274: real time    0.0275
     EDDAV:  cpu time   21.3815: real time   21.5000
 BZINTS: Fermi energy:  6.994410;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.544632
       DOS:  cpu time    0.0033: real time    0.0033
    CHARGE:  cpu time    0.7043: real time    0.7077
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time   22.4600: real time   22.5874

 eigenvalue-minimisations  :  6208
 total energy-change (2. order) :-0.3894517E-02  (-0.8057547E-03)
 number of electron     453.0000011 magnetization       0.0004309
 augmentation part      131.9880752 magnetization       0.0003382

 Broyden mixing:
  rms(total) = 0.45756E-01    rms(broyden)= 0.45727E-01
  rms(prec ) = 0.59859E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5625
  0.9749  0.9749  0.1263  0.1740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29592.98124118
  -Hartree energ DENC   =    -22838.19648118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.56102368
  PAW double counting   =     63431.39989073   -66275.23986933
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.11901318
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.56970840 eV

  energy without entropy =     -299.56970840  energy(sigma->0) =     -299.56970840


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




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


    POTLOK:  cpu time    0.3232: real time    0.3253
    SETDIJ:  cpu time    0.0270: real time    0.0272
     EDDAV:  cpu time   21.4803: real time   21.5988
 BZINTS: Fermi energy:  6.990360;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.541765
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.7029: real time    0.7064
    MIXING:  cpu time    0.0087: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time   22.5454: real time   22.6697

 eigenvalue-minimisations  :  6240
 total energy-change (2. order) : 0.2718766E-02  (-0.2570358E-03)
 number of electron     453.0000011 magnetization       0.0003756
 augmentation part      132.0264747 magnetization       0.0003020

 Broyden mixing:
  rms(total) = 0.25103E-01    rms(broyden)= 0.25091E-01
  rms(prec ) = 0.30584E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6222
  1.1676  1.1676  0.4796  0.1693  0.1266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29592.98124118
  -Hartree energ DENC   =    -22837.15996152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53299572
  PAW double counting   =     63421.31284976   -66264.97403730
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4363.30357717
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.56698964 eV

  energy without entropy =     -299.56698964  energy(sigma->0) =     -299.56698964


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




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


    POTLOK:  cpu time    0.3296: real time    0.3317
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   21.6638: real time   21.7835
 BZINTS: Fermi energy:  6.995297;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542945
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.7154: real time    0.7192
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time   22.7466: real time   22.8723

 eigenvalue-minimisations  :  6304
 total energy-change (2. order) :-0.6089183E-03  (-0.1490398E-03)
 number of electron     453.0000011 magnetization       0.0002912
 augmentation part      131.9754729 magnetization       0.0002270

 Broyden mixing:
  rms(total) = 0.21422E-01    rms(broyden)= 0.21413E-01
  rms(prec ) = 0.28170E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7076
  1.4794  1.4794  0.7546  0.1263  0.1684  0.2376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29592.98124118
  -Hartree energ DENC   =    -22838.56862727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.57332480
  PAW double counting   =     63418.74378046   -66262.65222613
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.68859130
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.56759856 eV

  energy without entropy =     -299.56759856  energy(sigma->0) =     -299.56759856


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




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


    POTLOK:  cpu time    0.3000: real time    0.3017
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time   21.4240: real time   21.5432
 BZINTS: Fermi energy:  6.996485;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542306
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.7128: real time    0.7162
    MIXING:  cpu time    0.0090: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time   22.4756: real time   22.6001

 eigenvalue-minimisations  :  6240
 total energy-change (2. order) : 0.4283737E-03  (-0.1644688E-03)
 number of electron     453.0000011 magnetization       0.0002205
 augmentation part      131.9529125 magnetization       0.0001718

 Broyden mixing:
  rms(total) = 0.18830E-01    rms(broyden)= 0.18819E-01
  rms(prec ) = 0.26392E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7202
  2.2974  1.0336  0.9028  0.3247  0.1265  0.1658  0.1910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29592.98124118
  -Hartree energ DENC   =    -22839.08715419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.58811299
  PAW double counting   =     63414.25837670   -66258.26582068
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.08542588
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.56717018 eV

  energy without entropy =     -299.56717018  energy(sigma->0) =     -299.56717018


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




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


    POTLOK:  cpu time    0.3157: real time    0.3176
    SETDIJ:  cpu time    0.0272: real time    0.0274
     EDDAV:  cpu time   21.5252: real time   21.6482
 BZINTS: Fermi energy:  6.993827;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542353
       DOS:  cpu time    0.0033: real time    0.0033
    CHARGE:  cpu time    0.7121: real time    0.7157
    MIXING:  cpu time    0.0083: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time   22.5918: real time   22.7205

 eigenvalue-minimisations  :  6288
 total energy-change (2. order) : 0.9966792E-04  (-0.5792475E-04)
 number of electron     453.0000011 magnetization       0.0001980
 augmentation part      131.9846402 magnetization       0.0001627

 Broyden mixing:
  rms(total) = 0.49276E-02    rms(broyden)= 0.49174E-02
  rms(prec ) = 0.59638E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6954
  2.3762  0.9710  0.7032  0.7032  0.3287  0.1264  0.1666  0.1882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29592.98124118
  -Hartree energ DENC   =    -22838.17626970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.56244663
  PAW double counting   =     63409.06817880   -66252.92255291
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.12361422
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.56707051 eV

  energy without entropy =     -299.56707051  energy(sigma->0) =     -299.56707051


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




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


    POTLOK:  cpu time    0.2985: real time    0.3002
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time   21.3111: real time   21.4313
 BZINTS: Fermi energy:  6.993749;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542338
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.7184: real time    0.7224
    MIXING:  cpu time    0.0095: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time   22.3676: real time   22.4936

 eigenvalue-minimisations  :  6232
 total energy-change (2. order) :-0.1186722E-03  (-0.1165918E-04)
 number of electron     453.0000011 magnetization       0.0001682
 augmentation part      131.9877444 magnetization       0.0001351

 Broyden mixing:
  rms(total) = 0.61602E-02    rms(broyden)= 0.61578E-02
  rms(prec ) = 0.83458E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6977
  2.4382  0.9404  0.9404  0.9572  0.3273  0.1264  0.1658  0.1989  0.1845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29592.98124118
  -Hartree energ DENC   =    -22838.13152464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.56130767
  PAW double counting   =     63407.89477509   -66251.73507148
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.18141671
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.56718919 eV

  energy without entropy =     -299.56718919  energy(sigma->0) =     -299.56718919


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




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


    POTLOK:  cpu time    0.3168: real time    0.3188
    SETDIJ:  cpu time    0.0274: real time    0.0275
     EDDAV:  cpu time   16.4312: real time   16.5239
 BZINTS: Fermi energy:  6.993714;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542382
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.7153: real time    0.7191
    MIXING:  cpu time    0.0089: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time   17.5030: real time   17.6018

 eigenvalue-minimisations  :  4432
 total energy-change (2. order) : 0.9286957E-04  (-0.4837118E-05)
 number of electron     453.0000011 magnetization       0.0001210
 augmentation part      131.9880676 magnetization       0.0000931

 Broyden mixing:
  rms(total) = 0.27623E-02    rms(broyden)= 0.27607E-02
  rms(prec ) = 0.30701E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7772
  2.4607  1.3096  1.3096  0.9521  0.7475  0.3313  0.1264  0.1660  0.1911  0.1781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29592.98124118
  -Hartree energ DENC   =    -22838.14861343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.56174406
  PAW double counting   =     63406.78422822   -66250.62136895
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.16782710
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.56709632 eV

  energy without entropy =     -299.56709632  energy(sigma->0) =     -299.56709632


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




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


    POTLOK:  cpu time    0.3180: real time    0.3200
    SETDIJ:  cpu time    0.0275: real time    0.0277
     EDDAV:  cpu time   12.6594: real time   12.7320
 BZINTS: Fermi energy:  6.993894;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542381
       DOS:  cpu time    0.0032: real time    0.0033
    CHARGE:  cpu time    0.7064: real time    0.7098
    MIXING:  cpu time    0.0097: real time    0.0098
    --------------------------------------------
      LOOP:  cpu time   13.7242: real time   13.8024

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.2127039E-04  (-0.1239029E-05)
 number of electron     453.0000011 magnetization       0.0000867
 augmentation part      131.9860235 magnetization       0.0000667

 Broyden mixing:
  rms(total) = 0.12230E-02    rms(broyden)= 0.12227E-02
  rms(prec ) = 0.14048E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8710
  2.5425  1.6243  1.6243  0.9607  0.9180  0.9180  0.3319  0.1264  0.1913  0.1660
  0.1778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29592.98124118
  -Hartree energ DENC   =    -22838.20567015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.56312872
  PAW double counting   =     63406.65477526   -66250.50103062
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.10301913
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.56707505 eV

  energy without entropy =     -299.56707505  energy(sigma->0) =     -299.56707505


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




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


    POTLOK:  cpu time    0.3080: real time    0.3099
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   11.9491: real time   12.0175
 BZINTS: Fermi energy:  6.993795;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542356
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.7035: real time    0.7072
    MIXING:  cpu time    0.0090: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time   13.0002: real time   13.0743

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.1344018E-04  (-0.6182246E-06)
 number of electron     453.0000011 magnetization       0.0000713
 augmentation part      131.9871799 magnetization       0.0000577

 Broyden mixing:
  rms(total) = 0.36426E-03    rms(broyden)= 0.36395E-03
  rms(prec ) = 0.42120E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8756
  2.5467  1.6195  1.6195  1.0303  1.0303  0.9506  0.7170  0.3321  0.1264  0.1913
  0.1660  0.1778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29592.98124118
  -Hartree energ DENC   =    -22838.17439283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.56206051
  PAW double counting   =     63406.78353917   -66250.62418626
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.13882307
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.56706161 eV

  energy without entropy =     -299.56706161  energy(sigma->0) =     -299.56706161


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




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


    POTLOK:  cpu time    0.2998: real time    0.3018
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time   11.3678: real time   11.4356
 BZINTS: Fermi energy:  6.993831;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542355
       DOS:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time   11.6971: real time   11.7671

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.2128407E-05  (-0.1762282E-06)
 number of electron     453.0000011 magnetization       0.0000713
 augmentation part      131.9871799 magnetization       0.0000577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29592.98124118
  -Hartree energ DENC   =    -22838.18223205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.56244671
  PAW double counting   =     63406.90313455   -66250.74881740
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.12633218
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.56705948 eV

  energy without entropy =     -299.56705948  energy(sigma->0) =     -299.56705948


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




 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 -74.4663       2 -74.3574       3 -74.4663       4 -74.4663       5 -74.3574
       6 -74.3574       7 -74.5583       8 -66.6078       9 -66.5587      10 -66.5814
      11 -66.5486      12 -66.5021      13 -66.5587      14 -66.6078      15 -66.5587
      16 -66.5814      17 -66.6078      18 -66.6078      19 -66.5021      20 -66.6078
      21 -66.6078      22 -66.5814      23 -66.5021      24 -85.5871      25 -85.6045
      26 -85.1713      27 -85.6045      28 -85.5871      29 -85.6045      30 -85.5871
      31 -85.0812      32 -85.4154      33 -85.5920      34 -85.4154      35 -85.5510
      36 -85.5441      37 -85.1183      38 -85.4314      39 -85.5920      40 -85.5441
      41 -85.5510      42 -85.4154      43 -85.1183      44 -85.4314      45 -85.5920
      46 -85.4154      47 -85.5920      48 -85.4154      49 -85.4314      50 -85.5441
      51 -85.4154      52 -85.1183      53 -85.5510      54 -85.5920      55 -85.5920
 
 
 
 E-fermi :   6.9938     XC(G=0): -10.6657     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6798      1.00000
      2     -51.6792      1.00000
      3     -51.6792      1.00000
      4     -51.6781      1.00000
      5     -51.6781      1.00000
      6     -51.6777      1.00000
      7     -51.6267      1.00000
      8     -51.6264      1.00000
      9     -51.6264      1.00000
     10     -51.6240      1.00000
     11     -51.6240      1.00000
     12     -51.6237      1.00000
     13     -51.6134      1.00000
     14     -51.6122      1.00000
     15     -51.6122      1.00000
     16     -51.6119      1.00000
     17     -51.6105      1.00000
     18     -51.6096      1.00000
     19     -51.6096      1.00000
     20     -51.6079      1.00000
     21     -51.6079      1.00000
     22     -51.5999      1.00000
     23     -51.5997      1.00000
     24     -51.5997      1.00000
     25     -51.5988      1.00000
     26     -51.5988      1.00000
     27     -51.5986      1.00000
     28     -51.5957      1.00000
     29     -51.5951      1.00000
     30     -51.5951      1.00000
     31     -51.5918      1.00000
     32     -51.5918      1.00000
     33     -51.5904      1.00000
     34     -51.5704      1.00000
     35     -51.5704      1.00000
     36     -51.5664      1.00000
     37     -51.5643      1.00000
     38     -51.5643      1.00000
     39     -51.5643      1.00000
     40     -51.5486      1.00000
     41     -51.5481      1.00000
     42     -51.5481      1.00000
     43     -51.5388      1.00000
     44     -51.5388      1.00000
     45     -51.5388      1.00000
     46     -51.4645      1.00000
     47     -51.4645      1.00000
     48     -51.4644      1.00000
     49      -8.7869      1.00000
     50      -7.9455      1.00000
     51      -7.9282      1.00000
     52      -7.9282      1.00000
     53      -7.8959      1.00000
     54      -7.8959      1.00000
     55      -7.8150      1.00000
     56      -7.1931      1.00000
     57      -6.9597      1.00000
     58      -6.9597      1.00000
     59      -6.9184      1.00000
     60      -6.8481      1.00000
     61      -6.8481      1.00000
     62      -6.7833      1.00000
     63      -6.7833      1.00000
     64      -6.7543      1.00000
     65      -6.7263      1.00000
     66      -6.7263      1.00000
     67      -6.5626      1.00000
     68      -6.5200      1.00000
     69      -6.5200      1.00000
     70      -6.4519      1.00000
     71      -6.3408      1.00000
     72      -6.3408      1.00000
     73      -6.2158      1.00000
     74      -6.2158      1.00000
     75      -6.1762      1.00000
     76      -6.0874      1.00000
     77      -6.0328      1.00000
     78      -5.8524      1.00000
     79      -5.8524      1.00000
     80      -5.7822      1.00000
     81      -1.5917      1.00000
     82      -0.7979      1.00000
     83      -0.3275      1.00000
     84      -0.2390      1.00000
     85      -0.2390      1.00000
     86       0.0085      1.00000
     87       0.0085      1.00000
     88       0.0623      1.00000
     89       0.1411      1.00000
     90       0.1411      1.00000
     91       0.3909      1.00000
     92       0.3909      1.00000
     93       0.4882      1.00000
     94       0.5790      1.00000
     95       0.5790      1.00000
     96       0.7696      1.00000
     97       0.9743      1.00000
     98       0.9743      1.00000
     99       1.0306      1.00000
    100       1.0306      1.00000
    101       1.0382      1.00000
    102       1.1270      1.00000
    103       1.1740      1.00000
    104       1.1740      1.00000
    105       1.4094      1.00000
    106       1.7323      1.00000
    107       1.7323      1.00000
    108       1.8044      1.00000
    109       1.8044      1.00000
    110       1.8056      1.00000
    111       1.8338      1.00000
    112       1.9312      1.00000
    113       1.9312      1.00000
    114       1.9504      1.00000
    115       1.9556      1.00000
    116       1.9556      1.00000
    117       1.9659      1.00000
    118       1.9772      1.00000
    119       1.9772      1.00000
    120       2.0333      1.00000
    121       2.0585      1.00000
    122       2.0585      1.00000
    123       2.0672      1.00000
    124       2.0813      1.00000
    125       2.0813      1.00000
    126       2.1918      1.00000
    127       2.2261      1.00000
    128       2.2788      1.00000
    129       2.2788      1.00000
    130       2.3516      1.00000
    131       2.3516      1.00000
    132       2.4799      1.00000
    133       2.4799      1.00000
    134       2.5240      1.00000
    135       2.5240      1.00000
    136       2.7302      1.00000
    137       2.8605      1.00000
    138       2.8856      1.00000
    139       2.8856      1.00000
    140       2.9349      1.00000
    141       2.9688      1.00000
    142       2.9688      1.00000
    143       2.9952      1.00000
    144       3.0222      1.00000
    145       3.0222      1.00000
    146       3.0255      1.00000
    147       3.0493      1.00000
    148       3.0493      1.00000
    149       3.0772      1.00000
    150       3.0772      1.00000
    151       3.2166      1.00000
    152       3.2236      1.00000
    153       3.2392      1.00000
    154       3.2392      1.00000
    155       3.4442      1.00000
    156       3.4442      1.00000
    157       3.6053      1.00000
    158       3.6181      1.00000
    159       3.8860      1.00000
    160       3.9518      1.00000
    161       3.9518      1.00000
    162       4.0851      1.00000
    163       4.0851      1.00000
    164       4.1845      1.00000
    165       4.2131      1.00000
    166       4.2131      1.00000
    167       4.2169      1.00000
    168       4.4574      1.00000
    169       4.4799      1.00000
    170       4.4799      1.00000
    171       4.6904      1.00000
    172       4.7355      1.00000
    173       4.7355      1.00000
    174       4.7886      1.00000
    175       4.7886      1.00000
    176       4.8707      1.00000
    177       5.1153      1.00000
    178       5.1153      1.00000
    179       5.1600      1.00000
    180       5.1600      1.00000
    181       5.2163      1.00000
    182       5.3030      1.00000
    183       5.3030      1.00000
    184       5.3135      1.00000
    185       5.3447      1.00000
    186       5.5565      1.00000
    187       5.5879      1.00000
    188       5.5879      1.00000
    189       5.6242      1.00000
    190       5.6251      1.00000
    191       5.6251      1.00000
    192       5.6291      1.00000
    193       5.6437      1.00000
    194       5.6483      1.00000
    195       5.6483      1.00000
    196       5.6618      1.00000
    197       5.6618      1.00000
    198       5.6683      1.00000
    199       5.6683      1.00000
    200       5.6698      1.00000
    201       5.6981      1.00000
    202       5.7019      1.00000
    203       5.7019      1.00000
    204       5.7459      1.00000
    205       5.7459      1.00000
    206       5.7648      1.00000
    207       5.7789      1.00000
    208       5.8059      1.00000
    209       5.8059      1.00000
    210       5.8897      1.00000
    211       5.8897      1.00000
    212       5.9624      1.00000
    213       5.9939      1.00000
    214       5.9939      1.00000
    215       6.0790      1.00000
    216       6.1279      1.00000
    217       6.1279      1.00000
    218       6.1699      1.00000
    219       6.2550      1.00000
    220       6.2550      1.00000
    221       6.2745      1.00000
    222       6.3653      1.00000
    223       6.3653      1.00000
    224       6.3710      1.00000
    225       6.5522      1.18170
    226       6.5618      1.19587
    227       6.6059      1.19971
    228       6.6059      1.19647
    229       6.6307      0.83460
    230       6.6307      0.81356
    231       6.6988      0.57164
    232       6.7660      0.36939
    233       6.7660      0.29046
    234       6.9514      0.01166
    235       6.9514      0.00964
    236       6.9665      0.00363
    237       7.9810      0.00000
    238       7.9810      0.00000
    239       7.9892      0.00000
    240       8.0142      0.00000
    241       8.0142      0.00000
    242       8.0770      0.00000
    243       8.1061      0.00000
    244       8.1177      0.00000
    245       8.1177      0.00000
    246       8.1202      0.00000
    247       8.1821      0.00000
    248       8.1821      0.00000
    249       8.2144      0.00000
    250       8.2144      0.00000
    251       8.2262      0.00000
    252       8.4114      0.00000
    253       8.4114      0.00000
    254       8.4628      0.00000
    255       8.4628      0.00000
    256       8.4667      0.00000
    257       8.7018      0.00000
    258       8.9359      0.00000
    259       9.2310      0.00000
    260       9.2310      0.00000
    261       9.7727      0.00000
    262      10.7660      0.00000
    263      10.8569      0.00000
    264      10.8569      0.00000
    265      10.8988      0.00000
    266      11.0350      0.00000
    267      11.0350      0.00000
    268      11.2358      0.00000
    269      11.2358      0.00000
    270      11.3502      0.00000
    271      11.4503      0.00000
    272      11.4503      0.00000
    273      11.6923      0.00000
    274      11.6923      0.00000
    275      11.7632      0.00000
    276      11.8711      0.00000
    277      12.0092      0.00000
    278      12.1351      0.00000
    279      12.1351      0.00000
    280      12.3883      0.00000
    281      12.3904      0.00000
    282      12.3904      0.00000
    283      12.5295      0.00000
    284      12.6302      0.00000
    285      12.6302      0.00000
    286      12.7192      0.00000
    287      12.7998      0.00000
    288      12.7998      0.00000
    289      12.8771      0.00000
    290      12.9808      0.00000
    291      12.9808      0.00000
    292      13.0205      0.00000
    293      13.0205      0.00000
    294      13.0493      0.00000
    295      13.0516      0.00000
    296      13.0701      0.00000
    297      13.0701      0.00000
    298      13.1681      0.00000
    299      13.1681      0.00000
    300      13.2758      0.00000
    301      13.2758      0.00000
    302      13.3710      0.00000
    303      13.6030      0.00000
    304      13.6030      0.00000
    305      13.6584      0.00000
    306      13.7246      0.00000
    307      13.9197      0.00000
    308      13.9197      0.00000
    309      13.9940      0.00000
    310      13.9940      0.00000
    311      14.6579      0.00000
    312      14.6579      0.00000
    313      14.7317      0.00000
    314      14.7317      0.00000
    315      14.8523      0.00000
    316      14.8815      0.00000
    317      14.9342      0.00000
    318      14.9347      0.00000
    319      14.9347      0.00000
    320      15.0100      0.00000
    321      15.1757      0.00000
    322      15.2191      0.00000
    323      15.2192      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6797      1.00000
      2     -51.6793      1.00000
      3     -51.6792      1.00000
      4     -51.6781      1.00000
      5     -51.6781      1.00000
      6     -51.6777      1.00000
      7     -51.6267      1.00000
      8     -51.6264      1.00000
      9     -51.6264      1.00000
     10     -51.6241      1.00000
     11     -51.6240      1.00000
     12     -51.6238      1.00000
     13     -51.6134      1.00000
     14     -51.6122      1.00000
     15     -51.6122      1.00000
     16     -51.6119      1.00000
     17     -51.6105      1.00000
     18     -51.6096      1.00000
     19     -51.6096      1.00000
     20     -51.6079      1.00000
     21     -51.6079      1.00000
     22     -51.5999      1.00000
     23     -51.5997      1.00000
     24     -51.5997      1.00000
     25     -51.5988      1.00000
     26     -51.5988      1.00000
     27     -51.5986      1.00000
     28     -51.5957      1.00000
     29     -51.5951      1.00000
     30     -51.5951      1.00000
     31     -51.5918      1.00000
     32     -51.5918      1.00000
     33     -51.5904      1.00000
     34     -51.5704      1.00000
     35     -51.5704      1.00000
     36     -51.5664      1.00000
     37     -51.5643      1.00000
     38     -51.5643      1.00000
     39     -51.5643      1.00000
     40     -51.5486      1.00000
     41     -51.5481      1.00000
     42     -51.5481      1.00000
     43     -51.5388      1.00000
     44     -51.5388      1.00000
     45     -51.5388      1.00000
     46     -51.4645      1.00000
     47     -51.4645      1.00000
     48     -51.4645      1.00000
     49      -8.5568      1.00000
     50      -8.5219      1.00000
     51      -7.8948      1.00000
     52      -7.8920      1.00000
     53      -7.8649      1.00000
     54      -7.8440      1.00000
     55      -7.3826      1.00000
     56      -7.2946      1.00000
     57      -7.1744      1.00000
     58      -7.0963      1.00000
     59      -7.0768      1.00000
     60      -6.9493      1.00000
     61      -6.7514      1.00000
     62      -6.7209      1.00000
     63      -6.6917      1.00000
     64      -6.6504      1.00000
     65      -6.6418      1.00000
     66      -6.6123      1.00000
     67      -6.5654      1.00000
     68      -6.4634      1.00000
     69      -6.4521      1.00000
     70      -6.3883      1.00000
     71      -6.3514      1.00000
     72      -6.3451      1.00000
     73      -6.3060      1.00000
     74      -6.3005      1.00000
     75      -6.2578      1.00000
     76      -6.0417      1.00000
     77      -5.9433      1.00000
     78      -5.9150      1.00000
     79      -5.8734      1.00000
     80      -5.8298      1.00000
     81      -1.0541      1.00000
     82      -1.0156      1.00000
     83      -0.5572      1.00000
     84      -0.4000      1.00000
     85      -0.0187      1.00000
     86       0.0128      1.00000
     87       0.1011      1.00000
     88       0.1745      1.00000
     89       0.2087      1.00000
     90       0.2118      1.00000
     91       0.2450      1.00000
     92       0.2607      1.00000
     93       0.2948      1.00000
     94       0.3159      1.00000
     95       0.5181      1.00000
     96       0.5844      1.00000
     97       0.6217      1.00000
     98       0.9759      1.00000
     99       1.1078      1.00000
    100       1.1761      1.00000
    101       1.2097      1.00000
    102       1.2110      1.00000
    103       1.2927      1.00000
    104       1.3698      1.00000
    105       1.3931      1.00000
    106       1.4534      1.00000
    107       1.4758      1.00000
    108       1.5051      1.00000
    109       1.5274      1.00000
    110       1.5340      1.00000
    111       1.7356      1.00000
    112       1.7997      1.00000
    113       1.8022      1.00000
    114       1.8031      1.00000
    115       1.8172      1.00000
    116       1.8480      1.00000
    117       1.8717      1.00000
    118       1.8885      1.00000
    119       1.8986      1.00000
    120       2.1269      1.00000
    121       2.2705      1.00000
    122       2.3140      1.00000
    123       2.3329      1.00000
    124       2.3331      1.00000
    125       2.3616      1.00000
    126       2.4470      1.00000
    127       2.4511      1.00000
    128       2.4982      1.00000
    129       2.5450      1.00000
    130       2.5504      1.00000
    131       2.5860      1.00000
    132       2.6038      1.00000
    133       2.6060      1.00000
    134       2.6111      1.00000
    135       2.6538      1.00000
    136       2.6641      1.00000
    137       2.7056      1.00000
    138       2.7628      1.00000
    139       2.8345      1.00000
    140       2.8694      1.00000
    141       2.9245      1.00000
    142       2.9620      1.00000
    143       2.9846      1.00000
    144       3.0286      1.00000
    145       3.0484      1.00000
    146       3.0906      1.00000
    147       3.0980      1.00000
    148       3.1421      1.00000
    149       3.1954      1.00000
    150       3.1992      1.00000
    151       3.2380      1.00000
    152       3.3104      1.00000
    153       3.3932      1.00000
    154       3.4244      1.00000
    155       3.4684      1.00000
    156       3.4740      1.00000
    157       3.5567      1.00000
    158       3.7433      1.00000
    159       3.8764      1.00000
    160       3.9017      1.00000
    161       3.9662      1.00000
    162       4.0111      1.00000
    163       4.0499      1.00000
    164       4.0702      1.00000
    165       4.1227      1.00000
    166       4.1295      1.00000
    167       4.1414      1.00000
    168       4.1662      1.00000
    169       4.2858      1.00000
    170       4.2924      1.00000
    171       4.3219      1.00000
    172       4.3672      1.00000
    173       4.7651      1.00000
    174       4.7765      1.00000
    175       4.8969      1.00000
    176       4.9268      1.00000
    177       5.1094      1.00000
    178       5.1452      1.00000
    179       5.2783      1.00000
    180       5.3282      1.00000
    181       5.3300      1.00000
    182       5.3675      1.00000
    183       5.3682      1.00000
    184       5.3967      1.00000
    185       5.4431      1.00000
    186       5.4572      1.00000
    187       5.4906      1.00000
    188       5.5069      1.00000
    189       5.5332      1.00000
    190       5.5398      1.00000
    191       5.5707      1.00000
    192       5.5868      1.00000
    193       5.5974      1.00000
    194       5.6089      1.00000
    195       5.6223      1.00000
    196       5.6451      1.00000
    197       5.6453      1.00000
    198       5.6549      1.00000
    199       5.6611      1.00000
    200       5.6724      1.00000
    201       5.6839      1.00000
    202       5.6913      1.00000
    203       5.7032      1.00000
    204       5.7157      1.00000
    205       5.7293      1.00000
    206       5.7538      1.00000
    207       5.7720      1.00000
    208       5.7726      1.00000
    209       5.8005      1.00000
    210       5.8098      1.00000
    211       5.8362      1.00000
    212       5.9265      1.00000
    213       5.9522      1.00000
    214       5.9839      1.00000
    215       5.9957      1.00000
    216       6.0861      1.00000
    217       6.1299      1.00000
    218       6.1517      1.00000
    219       6.1828      1.00000
    220       6.1955      1.00000
    221       6.2328      1.00000
    222       6.3022      1.00000
    223       6.3301      1.00000
    224       6.3697      1.00000
    225       6.7623      1.04253
    226       6.7804      0.95778
    227       6.8157      0.88070
    228       6.9283      0.50133
    229       7.1539      0.05010
    230       7.1643      0.04466
    231       7.1819      0.02761
    232       7.2181      0.00918
    233       7.3097     -0.00300
    234       7.3219     -0.00050
    235       7.3775     -0.00066
    236       7.3913     -0.00028
    237       7.4560      0.00000
    238       7.4982      0.00000
    239       7.5533      0.00000
    240       7.5881      0.00000
    241       7.6374      0.00000
    242       7.6461      0.00000
    243       7.6506      0.00000
    244       7.7245      0.00000
    245       7.9382      0.00000
    246       7.9430      0.00000
    247       7.9501      0.00000
    248       8.0241      0.00000
    249       8.0729      0.00000
    250       8.1285      0.00000
    251       8.1729      0.00000
    252       8.2133      0.00000
    253       8.2492      0.00000
    254       8.2572      0.00000
    255       8.3234      0.00000
    256       8.4082      0.00000
    257       9.4494      0.00000
    258       9.6383      0.00000
    259       9.9581      0.00000
    260      10.0385      0.00000
    261      10.1535      0.00000
    262      10.3095      0.00000
    263      10.3418      0.00000
    264      10.4519      0.00000
    265      10.4782      0.00000
    266      10.6815      0.00000
    267      11.0782      0.00000
    268      11.2016      0.00000
    269      11.2129      0.00000
    270      11.2578      0.00000
    271      11.4821      0.00000
    272      11.5970      0.00000
    273      11.6376      0.00000
    274      11.6517      0.00000
    275      11.7841      0.00000
    276      11.8848      0.00000
    277      11.9575      0.00000
    278      12.1072      0.00000
    279      12.1601      0.00000
    280      12.2162      0.00000
    281      12.4704      0.00000
    282      12.5338      0.00000
    283      12.6575      0.00000
    284      12.7700      0.00000
    285      12.8100      0.00000
    286      12.8341      0.00000
    287      12.8501      0.00000
    288      12.8832      0.00000
    289      12.9037      0.00000
    290      12.9202      0.00000
    291      12.9733      0.00000
    292      13.0190      0.00000
    293      13.0797      0.00000
    294      13.0818      0.00000
    295      13.1327      0.00000
    296      13.2685      0.00000
    297      13.2706      0.00000
    298      13.2981      0.00000
    299      13.3313      0.00000
    300      13.3888      0.00000
    301      13.4570      0.00000
    302      13.5142      0.00000
    303      13.5666      0.00000
    304      13.6353      0.00000
    305      13.6480      0.00000
    306      13.8266      0.00000
    307      13.8329      0.00000
    308      13.9164      0.00000
    309      13.9562      0.00000
    310      13.9974      0.00000
    311      14.0145      0.00000
    312      14.1104      0.00000
    313      14.2178      0.00000
    314      14.2503      0.00000
    315      14.3060      0.00000
    316      14.3695      0.00000
    317      14.3938      0.00000
    318      14.4061      0.00000
    319      14.6189      0.00000
    320      14.6556      0.00000
    321      14.7279      0.00000
    322      14.8056      0.00000
    323      14.8801      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6797      1.00000
      2     -51.6793      1.00000
      3     -51.6793      1.00000
      4     -51.6781      1.00000
      5     -51.6781      1.00000
      6     -51.6777      1.00000
      7     -51.6267      1.00000
      8     -51.6264      1.00000
      9     -51.6264      1.00000
     10     -51.6241      1.00000
     11     -51.6240      1.00000
     12     -51.6238      1.00000
     13     -51.6134      1.00000
     14     -51.6122      1.00000
     15     -51.6122      1.00000
     16     -51.6119      1.00000
     17     -51.6105      1.00000
     18     -51.6096      1.00000
     19     -51.6096      1.00000
     20     -51.6079      1.00000
     21     -51.6079      1.00000
     22     -51.5999      1.00000
     23     -51.5997      1.00000
     24     -51.5997      1.00000
     25     -51.5988      1.00000
     26     -51.5988      1.00000
     27     -51.5986      1.00000
     28     -51.5957      1.00000
     29     -51.5951      1.00000
     30     -51.5951      1.00000
     31     -51.5918      1.00000
     32     -51.5918      1.00000
     33     -51.5904      1.00000
     34     -51.5704      1.00000
     35     -51.5704      1.00000
     36     -51.5664      1.00000
     37     -51.5643      1.00000
     38     -51.5643      1.00000
     39     -51.5643      1.00000
     40     -51.5486      1.00000
     41     -51.5481      1.00000
     42     -51.5481      1.00000
     43     -51.5388      1.00000
     44     -51.5388      1.00000
     45     -51.5388      1.00000
     46     -51.4645      1.00000
     47     -51.4645      1.00000
     48     -51.4645      1.00000
     49      -8.3615      1.00000
     50      -8.3383      1.00000
     51      -8.3221      1.00000
     52      -8.2855      1.00000
     53      -7.6025      1.00000
     54      -7.5541      1.00000
     55      -7.5300      1.00000
     56      -7.4406      1.00000
     57      -7.1130      1.00000
     58      -7.1059      1.00000
     59      -7.0646      1.00000
     60      -6.9118      1.00000
     61      -6.6773      1.00000
     62      -6.6642      1.00000
     63      -6.6117      1.00000
     64      -6.5955      1.00000
     65      -6.5858      1.00000
     66      -6.5648      1.00000
     67      -6.5337      1.00000
     68      -6.5316      1.00000
     69      -6.4692      1.00000
     70      -6.4345      1.00000
     71      -6.4202      1.00000
     72      -6.3693      1.00000
     73      -6.3608      1.00000
     74      -6.2868      1.00000
     75      -6.2625      1.00000
     76      -6.0304      1.00000
     77      -5.9588      1.00000
     78      -5.9292      1.00000
     79      -5.8769      1.00000
     80      -5.8511      1.00000
     81      -0.8197      1.00000
     82      -0.7405      1.00000
     83      -0.6710      1.00000
     84      -0.5589      1.00000
     85      -0.3485      1.00000
     86      -0.3008      1.00000
     87      -0.2208      1.00000
     88       0.2183      1.00000
     89       0.3061      1.00000
     90       0.3353      1.00000
     91       0.3583      1.00000
     92       0.4744      1.00000
     93       0.6360      1.00000
     94       0.6481      1.00000
     95       0.6824      1.00000
     96       0.7178      1.00000
     97       0.8149      1.00000
     98       0.9064      1.00000
     99       0.9171      1.00000
    100       0.9726      1.00000
    101       1.1381      1.00000
    102       1.1391      1.00000
    103       1.1466      1.00000
    104       1.1752      1.00000
    105       1.2188      1.00000
    106       1.2343      1.00000
    107       1.2544      1.00000
    108       1.2595      1.00000
    109       1.3206      1.00000
    110       1.3738      1.00000
    111       1.4483      1.00000
    112       1.5769      1.00000
    113       1.8731      1.00000
    114       1.9446      1.00000
    115       1.9667      1.00000
    116       1.9847      1.00000
    117       1.9997      1.00000
    118       2.0287      1.00000
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    120       2.1427      1.00000
    121       2.2734      1.00000
    122       2.2953      1.00000
    123       2.3243      1.00000
    124       2.4710      1.00000
    125       2.4979      1.00000
    126       2.5247      1.00000
    127       2.5496      1.00000
    128       2.5702      1.00000
    129       2.6125      1.00000
    130       2.6264      1.00000
    131       2.6814      1.00000
    132       2.7046      1.00000
    133       2.7252      1.00000
    134       2.7264      1.00000
    135       2.7389      1.00000
    136       2.7394      1.00000
    137       2.7829      1.00000
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    139       2.7925      1.00000
    140       2.8036      1.00000
    141       2.8222      1.00000
    142       2.8585      1.00000
    143       2.8997      1.00000
    144       2.9024      1.00000
    145       2.9347      1.00000
    146       3.0285      1.00000
    147       3.0501      1.00000
    148       3.0565      1.00000
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    150       3.1509      1.00000
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    162       4.0249      1.00000
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    170       4.3111      1.00000
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    174       4.8987      1.00000
    175       4.9169      1.00000
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    177       5.2010      1.00000
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    183       5.3751      1.00000
    184       5.4050      1.00000
    185       5.4337      1.00000
    186       5.4578      1.00000
    187       5.4610      1.00000
    188       5.4746      1.00000
    189       5.5453      1.00000
    190       5.5589      1.00000
    191       5.5802      1.00000
    192       5.5996      1.00000
    193       5.6075      1.00000
    194       5.6080      1.00000
    195       5.6472      1.00000
    196       5.6505      1.00000
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    198       5.6552      1.00000
    199       5.6619      1.00000
    200       5.6745      1.00000
    201       5.6776      1.00000
    202       5.6835      1.00000
    203       5.6973      1.00000
    204       5.7074      1.00000
    205       5.7143      1.00000
    206       5.7222      1.00000
    207       5.7305      1.00000
    208       5.7324      1.00000
    209       5.7803      1.00000
    210       5.8561      1.00000
    211       5.9010      1.00000
    212       5.9158      1.00000
    213       5.9235      1.00000
    214       5.9404      1.00000
    215       5.9442      1.00000
    216       5.9869      1.00000
    217       5.9954      1.00000
    218       5.9969      1.00000
    219       6.0261      1.00000
    220       6.0410      1.00000
    221       6.2159      1.00000
    222       6.2222      1.00000
    223       6.2822      1.00000
    224       6.3688      1.00000
    225       7.1278      0.30482
    226       7.1797      0.17254
    227       7.2008      0.08921
    228       7.2419     -0.03520
    229       7.2766     -0.00778
    230       7.2783     -0.00671
    231       7.3912     -0.02827
    232       7.4083     -0.02245
    233       7.4236     -0.01401
    234       7.4841     -0.00163
    235       7.4999     -0.00119
    236       7.5089     -0.00048
    237       7.5547      0.00000
    238       7.5998      0.00000
    239       7.6130      0.00000
    240       7.6277      0.00000
    241       7.6672      0.00000
    242       7.6675      0.00000
    243       7.7069      0.00000
    244       7.7117      0.00000
    245       7.7170      0.00000
    246       7.7334      0.00000
    247       7.7511      0.00000
    248       7.7705      0.00000
    249       7.8064      0.00000
    250       7.8553      0.00000
    251       7.8732      0.00000
    252       7.9894      0.00000
    253       8.0790      0.00000
    254       8.1340      0.00000
    255       8.2440      0.00000
    256       8.2693      0.00000
    257       9.6777      0.00000
    258      10.0256      0.00000
    259      10.0625      0.00000
    260      10.1111      0.00000
    261      10.2026      0.00000
    262      10.3424      0.00000
    263      10.4138      0.00000
    264      10.5766      0.00000
    265      10.5981      0.00000
    266      10.6312      0.00000
    267      10.7369      0.00000
    268      10.8574      0.00000
    269      10.9209      0.00000
    270      10.9420      0.00000
    271      11.0504      0.00000
    272      11.1334      0.00000
    273      11.1923      0.00000
    274      11.4437      0.00000
    275      11.4445      0.00000
    276      11.7693      0.00000
    277      11.9869      0.00000
    278      12.0522      0.00000
    279      12.0870      0.00000
    280      12.1841      0.00000
    281      12.3090      0.00000
    282      12.4255      0.00000
    283      12.4648      0.00000
    284      12.6009      0.00000
    285      12.7676      0.00000
    286      12.8146      0.00000
    287      12.8262      0.00000
    288      12.8632      0.00000
    289      12.8814      0.00000
    290      12.9868      0.00000
    291      13.0033      0.00000
    292      13.0957      0.00000
    293      13.1454      0.00000
    294      13.1657      0.00000
    295      13.2947      0.00000
    296      13.2974      0.00000
    297      13.3443      0.00000
    298      13.3920      0.00000
    299      13.3959      0.00000
    300      13.4460      0.00000
    301      13.4503      0.00000
    302      13.5321      0.00000
    303      13.5638      0.00000
    304      13.6015      0.00000
    305      13.6595      0.00000
    306      13.7068      0.00000
    307      13.7509      0.00000
    308      13.8197      0.00000
    309      13.8384      0.00000
    310      13.8553      0.00000
    311      13.9541      0.00000
    312      14.0355      0.00000
    313      14.2734      0.00000
    314      14.3428      0.00000
    315      14.4042      0.00000
    316      14.5562      0.00000
    317      14.5631      0.00000
    318      14.6193      0.00000
    319      14.8078      0.00000
    320      14.8870      0.00000
    321      14.9958      0.00000
    322      15.0356      0.00000
    323      15.0937      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6797      1.00000
      2     -51.6793      1.00000
      3     -51.6793      1.00000
      4     -51.6781      1.00000
      5     -51.6781      1.00000
      6     -51.6777      1.00000
      7     -51.6267      1.00000
      8     -51.6264      1.00000
      9     -51.6264      1.00000
     10     -51.6240      1.00000
     11     -51.6240      1.00000
     12     -51.6238      1.00000
     13     -51.6134      1.00000
     14     -51.6122      1.00000
     15     -51.6122      1.00000
     16     -51.6119      1.00000
     17     -51.6105      1.00000
     18     -51.6096      1.00000
     19     -51.6096      1.00000
     20     -51.6079      1.00000
     21     -51.6079      1.00000
     22     -51.5999      1.00000
     23     -51.5997      1.00000
     24     -51.5997      1.00000
     25     -51.5988      1.00000
     26     -51.5988      1.00000
     27     -51.5986      1.00000
     28     -51.5957      1.00000
     29     -51.5951      1.00000
     30     -51.5951      1.00000
     31     -51.5918      1.00000
     32     -51.5918      1.00000
     33     -51.5904      1.00000
     34     -51.5704      1.00000
     35     -51.5704      1.00000
     36     -51.5664      1.00000
     37     -51.5643      1.00000
     38     -51.5643      1.00000
     39     -51.5643      1.00000
     40     -51.5486      1.00000
     41     -51.5481      1.00000
     42     -51.5481      1.00000
     43     -51.5388      1.00000
     44     -51.5388      1.00000
     45     -51.5388      1.00000
     46     -51.4645      1.00000
     47     -51.4645      1.00000
     48     -51.4645      1.00000
     49      -8.2843      1.00000
     50      -8.2668      1.00000
     51      -8.2668      1.00000
     52      -8.2450      1.00000
     53      -7.8120      1.00000
     54      -7.7919      1.00000
     55      -7.7919      1.00000
     56      -7.5467      1.00000
     57      -6.8687      1.00000
     58      -6.8687      1.00000
     59      -6.7963      1.00000
     60      -6.7744      1.00000
     61      -6.6233      1.00000
     62      -6.6233      1.00000
     63      -6.5758      1.00000
     64      -6.5659      1.00000
     65      -6.5659      1.00000
     66      -6.5589      1.00000
     67      -6.5589      1.00000
     68      -6.5373      1.00000
     69      -6.4992      1.00000
     70      -6.4992      1.00000
     71      -6.4297      1.00000
     72      -6.4297      1.00000
     73      -6.3782      1.00000
     74      -6.3782      1.00000
     75      -6.3531      1.00000
     76      -6.0732      1.00000
     77      -5.9471      1.00000
     78      -5.9471      1.00000
     79      -5.9004      1.00000
     80      -5.8879      1.00000
     81      -0.7674      1.00000
     82      -0.6489      1.00000
     83      -0.6489      1.00000
     84      -0.4815      1.00000
     85      -0.4062      1.00000
     86      -0.4062      1.00000
     87      -0.2889      1.00000
     88       0.3761      1.00000
     89       0.3783      1.00000
     90       0.3783      1.00000
     91       0.4450      1.00000
     92       0.4901      1.00000
     93       0.4901      1.00000
     94       0.5363      1.00000
     95       0.5565      1.00000
     96       0.5565      1.00000
     97       0.8989      1.00000
     98       0.9502      1.00000
     99       0.9502      1.00000
    100       0.9924      1.00000
    101       1.0052      1.00000
    102       1.0052      1.00000
    103       1.0429      1.00000
    104       1.0429      1.00000
    105       1.1531      1.00000
    106       1.1531      1.00000
    107       1.3370      1.00000
    108       1.4665      1.00000
    109       1.6646      1.00000
    110       1.6646      1.00000
    111       1.7948      1.00000
    112       1.8537      1.00000
    113       1.8904      1.00000
    114       1.9061      1.00000
    115       1.9061      1.00000
    116       1.9202      1.00000
    117       1.9202      1.00000
    118       1.9844      1.00000
    119       1.9844      1.00000
    120       2.0050      1.00000
    121       2.3532      1.00000
    122       2.3536      1.00000
    123       2.3536      1.00000
    124       2.4111      1.00000
    125       2.4292      1.00000
    126       2.4292      1.00000
    127       2.5180      1.00000
    128       2.5243      1.00000
    129       2.5276      1.00000
    130       2.5276      1.00000
    131       2.5657      1.00000
    132       2.5657      1.00000
    133       2.5933      1.00000
    134       2.5933      1.00000
    135       2.6333      1.00000
    136       2.6333      1.00000
    137       2.6345      1.00000
    138       2.7221      1.00000
    139       2.7221      1.00000
    140       2.7357      1.00000
    141       2.7853      1.00000
    142       2.8658      1.00000
    143       2.8865      1.00000
    144       2.8865      1.00000
    145       2.9456      1.00000
    146       2.9456      1.00000
    147       3.0207      1.00000
    148       3.0207      1.00000
    149       3.0534      1.00000
    150       3.0583      1.00000
    151       3.0583      1.00000
    152       3.0936      1.00000
    153       3.4136      1.00000
    154       3.4136      1.00000
    155       3.5044      1.00000
    156       3.6164      1.00000
    157       3.7315      1.00000
    158       3.7315      1.00000
    159       3.7705      1.00000
    160       3.8173      1.00000
    161       3.8173      1.00000
    162       4.0695      1.00000
    163       4.0695      1.00000
    164       4.2359      1.00000
    165       4.4650      1.00000
    166       4.5684      1.00000
    167       4.5904      1.00000
    168       4.5904      1.00000
    169       4.8506      1.00000
    170       4.8598      1.00000
    171       4.8598      1.00000
    172       4.9389      1.00000
    173       4.9389      1.00000
    174       4.9711      1.00000
    175       4.9711      1.00000
    176       4.9886      1.00000
    177       5.1657      1.00000
    178       5.1657      1.00000
    179       5.1754      1.00000
    180       5.2138      1.00000
    181       5.2138      1.00000
    182       5.2225      1.00000
    183       5.2225      1.00000
    184       5.2271      1.00000
    185       5.3277      1.00000
    186       5.3277      1.00000
    187       5.3678      1.00000
    188       5.4410      1.00000
    189       5.5252      1.00000
    190       5.5300      1.00000
    191       5.5300      1.00000
    192       5.5631      1.00000
    193       5.5721      1.00000
    194       5.5721      1.00000
    195       5.6213      1.00000
    196       5.6213      1.00000
    197       5.6311      1.00000
    198       5.6340      1.00000
    199       5.6340      1.00000
    200       5.6415      1.00000
    201       5.6592      1.00000
    202       5.6663      1.00000
    203       5.6672      1.00000
    204       5.6672      1.00000
    205       5.7615      1.00000
    206       5.7615      1.00000
    207       5.7834      1.00000
    208       5.7834      1.00000
    209       5.7879      1.00000
    210       5.8814      1.00000
    211       5.9041      1.00000
    212       5.9201      1.00000
    213       5.9201      1.00000
    214       5.9408      1.00000
    215       5.9408      1.00000
    216       5.9541      1.00000
    217       5.9834      1.00000
    218       5.9834      1.00000
    219       6.0179      1.00000
    220       6.0179      1.00000
    221       6.0458      1.00000
    222       6.0458      1.00000
    223       6.0668      1.00000
    224       6.0957      1.00000
    225       7.1054      0.27848
    226       7.1268      0.20835
    227       7.1268      0.16852
    228       7.3286     -0.06866
    229       7.3678     -0.03542
    230       7.3741     -0.03524
    231       7.3741     -0.02432
    232       7.4190     -0.02462
    233       7.4190     -0.01643
    234       7.4838     -0.00175
    235       7.4838     -0.00133
    236       7.5241     -0.00061
    237       7.5241      0.00000
    238       7.5588      0.00000
    239       7.6016      0.00000
    240       7.6016      0.00000
    241       7.6063      0.00000
    242       7.7407      0.00000
    243       7.7407      0.00000
    244       7.7636      0.00000
    245       7.8671      0.00000
    246       7.9075      0.00000
    247       7.9075      0.00000
    248       7.9657      0.00000
    249       8.1362      0.00000
    250       8.1362      0.00000
    251       8.1440      0.00000
    252       8.1861      0.00000
    253       8.1861      0.00000
    254       8.3360      0.00000
    255       8.3512      0.00000
    256       8.3512      0.00000
    257       9.1518      0.00000
    258       9.6036      0.00000
    259       9.6036      0.00000
    260       9.6404      0.00000
    261       9.9288      0.00000
    262      10.2430      0.00000
    263      10.2430      0.00000
    264      10.2908      0.00000
    265      10.2958      0.00000
    266      10.3212      0.00000
    267      10.3212      0.00000
    268      10.6650      0.00000
    269      10.6650      0.00000
    270      10.9481      0.00000
    271      10.9481      0.00000
    272      11.0756      0.00000
    273      11.4667      0.00000
    274      11.4667      0.00000
    275      11.4939      0.00000
    276      11.7343      0.00000
    277      11.7343      0.00000
    278      11.7680      0.00000
    279      11.7806      0.00000
    280      11.9806      0.00000
    281      11.9806      0.00000
    282      11.9812      0.00000
    283      12.0626      0.00000
    284      12.0626      0.00000
    285      12.1727      0.00000
    286      12.4518      0.00000
    287      12.4632      0.00000
    288      12.4632      0.00000
    289      12.7006      0.00000
    290      12.8390      0.00000
    291      12.8390      0.00000
    292      13.3493      0.00000
    293      13.3493      0.00000
    294      13.4315      0.00000
    295      13.4999      0.00000
    296      13.5476      0.00000
    297      13.5476      0.00000
    298      13.5621      0.00000
    299      13.6532      0.00000
    300      13.6546      0.00000
    301      13.6546      0.00000
    302      13.8354      0.00000
    303      13.8354      0.00000
    304      13.9027      0.00000
    305      13.9027      0.00000
    306      14.0980      0.00000
    307      14.2688      0.00000
    308      14.2688      0.00000
    309      14.5420      0.00000
    310      14.5420      0.00000
    311      14.6380      0.00000
    312      14.6624      0.00000
    313      14.7096      0.00000
    314      14.7096      0.00000
    315      14.8103      0.00000
    316      14.8469      0.00000
    317      14.8541      0.00000
    318      14.8541      0.00000
    319      15.0683      0.00000
    320      15.0683      0.00000
    321      15.0779      0.00000
    322      15.1072      0.00000
    323      15.1750      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6798      1.00000
      2     -51.6792      1.00000
      3     -51.6792      1.00000
      4     -51.6781      1.00000
      5     -51.6781      1.00000
      6     -51.6777      1.00000
      7     -51.6267      1.00000
      8     -51.6264      1.00000
      9     -51.6264      1.00000
     10     -51.6240      1.00000
     11     -51.6240      1.00000
     12     -51.6237      1.00000
     13     -51.6134      1.00000
     14     -51.6122      1.00000
     15     -51.6122      1.00000
     16     -51.6119      1.00000
     17     -51.6105      1.00000
     18     -51.6096      1.00000
     19     -51.6096      1.00000
     20     -51.6078      1.00000
     21     -51.6078      1.00000
     22     -51.5999      1.00000
     23     -51.5997      1.00000
     24     -51.5997      1.00000
     25     -51.5988      1.00000
     26     -51.5988      1.00000
     27     -51.5986      1.00000
     28     -51.5956      1.00000
     29     -51.5951      1.00000
     30     -51.5951      1.00000
     31     -51.5918      1.00000
     32     -51.5918      1.00000
     33     -51.5904      1.00000
     34     -51.5704      1.00000
     35     -51.5704      1.00000
     36     -51.5664      1.00000
     37     -51.5643      1.00000
     38     -51.5643      1.00000
     39     -51.5643      1.00000
     40     -51.5486      1.00000
     41     -51.5481      1.00000
     42     -51.5481      1.00000
     43     -51.5388      1.00000
     44     -51.5388      1.00000
     45     -51.5388      1.00000
     46     -51.4645      1.00000
     47     -51.4645      1.00000
     48     -51.4645      1.00000
     49      -8.7869      1.00000
     50      -7.9455      1.00000
     51      -7.9282      1.00000
     52      -7.9282      1.00000
     53      -7.8959      1.00000
     54      -7.8959      1.00000
     55      -7.8150      1.00000
     56      -7.1931      1.00000
     57      -6.9597      1.00000
     58      -6.9597      1.00000
     59      -6.9184      1.00000
     60      -6.8481      1.00000
     61      -6.8481      1.00000
     62      -6.7833      1.00000
     63      -6.7833      1.00000
     64      -6.7543      1.00000
     65      -6.7263      1.00000
     66      -6.7263      1.00000
     67      -6.5626      1.00000
     68      -6.5200      1.00000
     69      -6.5200      1.00000
     70      -6.4519      1.00000
     71      -6.3408      1.00000
     72      -6.3408      1.00000
     73      -6.2158      1.00000
     74      -6.2158      1.00000
     75      -6.1762      1.00000
     76      -6.0874      1.00000
     77      -6.0328      1.00000
     78      -5.8524      1.00000
     79      -5.8524      1.00000
     80      -5.7822      1.00000
     81      -1.5917      1.00000
     82      -0.7979      1.00000
     83      -0.3275      1.00000
     84      -0.2390      1.00000
     85      -0.2390      1.00000
     86       0.0085      1.00000
     87       0.0085      1.00000
     88       0.0623      1.00000
     89       0.1411      1.00000
     90       0.1411      1.00000
     91       0.3909      1.00000
     92       0.3909      1.00000
     93       0.4882      1.00000
     94       0.5790      1.00000
     95       0.5790      1.00000
     96       0.7696      1.00000
     97       0.9743      1.00000
     98       0.9743      1.00000
     99       1.0306      1.00000
    100       1.0306      1.00000
    101       1.0382      1.00000
    102       1.1270      1.00000
    103       1.1740      1.00000
    104       1.1740      1.00000
    105       1.4094      1.00000
    106       1.7323      1.00000
    107       1.7323      1.00000
    108       1.8044      1.00000
    109       1.8044      1.00000
    110       1.8056      1.00000
    111       1.8338      1.00000
    112       1.9312      1.00000
    113       1.9312      1.00000
    114       1.9504      1.00000
    115       1.9556      1.00000
    116       1.9556      1.00000
    117       1.9659      1.00000
    118       1.9772      1.00000
    119       1.9772      1.00000
    120       2.0333      1.00000
    121       2.0585      1.00000
    122       2.0585      1.00000
    123       2.0672      1.00000
    124       2.0813      1.00000
    125       2.0813      1.00000
    126       2.1918      1.00000
    127       2.2261      1.00000
    128       2.2789      1.00000
    129       2.2789      1.00000
    130       2.3516      1.00000
    131       2.3516      1.00000
    132       2.4799      1.00000
    133       2.4799      1.00000
    134       2.5240      1.00000
    135       2.5240      1.00000
    136       2.7302      1.00000
    137       2.8606      1.00000
    138       2.8856      1.00000
    139       2.8856      1.00000
    140       2.9349      1.00000
    141       2.9688      1.00000
    142       2.9688      1.00000
    143       2.9952      1.00000
    144       3.0222      1.00000
    145       3.0222      1.00000
    146       3.0255      1.00000
    147       3.0493      1.00000
    148       3.0493      1.00000
    149       3.0772      1.00000
    150       3.0772      1.00000
    151       3.2166      1.00000
    152       3.2236      1.00000
    153       3.2392      1.00000
    154       3.2392      1.00000
    155       3.4442      1.00000
    156       3.4442      1.00000
    157       3.6053      1.00000
    158       3.6181      1.00000
    159       3.8860      1.00000
    160       3.9518      1.00000
    161       3.9518      1.00000
    162       4.0851      1.00000
    163       4.0851      1.00000
    164       4.1845      1.00000
    165       4.2131      1.00000
    166       4.2131      1.00000
    167       4.2169      1.00000
    168       4.4574      1.00000
    169       4.4799      1.00000
    170       4.4799      1.00000
    171       4.6904      1.00000
    172       4.7355      1.00000
    173       4.7355      1.00000
    174       4.7886      1.00000
    175       4.7886      1.00000
    176       4.8707      1.00000
    177       5.1153      1.00000
    178       5.1153      1.00000
    179       5.1600      1.00000
    180       5.1600      1.00000
    181       5.2163      1.00000
    182       5.3030      1.00000
    183       5.3030      1.00000
    184       5.3135      1.00000
    185       5.3447      1.00000
    186       5.5565      1.00000
    187       5.5879      1.00000
    188       5.5879      1.00000
    189       5.6242      1.00000
    190       5.6251      1.00000
    191       5.6251      1.00000
    192       5.6291      1.00000
    193       5.6437      1.00000
    194       5.6483      1.00000
    195       5.6483      1.00000
    196       5.6618      1.00000
    197       5.6618      1.00000
    198       5.6683      1.00000
    199       5.6683      1.00000
    200       5.6698      1.00000
    201       5.6981      1.00000
    202       5.7019      1.00000
    203       5.7019      1.00000
    204       5.7459      1.00000
    205       5.7459      1.00000
    206       5.7648      1.00000
    207       5.7789      1.00000
    208       5.8059      1.00000
    209       5.8059      1.00000
    210       5.8897      1.00000
    211       5.8897      1.00000
    212       5.9624      1.00000
    213       5.9939      1.00000
    214       5.9939      1.00000
    215       6.0790      1.00000
    216       6.1279      1.00000
    217       6.1279      1.00000
    218       6.1699      1.00000
    219       6.2550      1.00000
    220       6.2550      1.00000
    221       6.2745      1.00000
    222       6.3653      1.00000
    223       6.3653      1.00000
    224       6.3710      1.00000
    225       6.5522      1.18169
    226       6.5618      1.19587
    227       6.6059      1.19971
    228       6.6059      1.19648
    229       6.6307      0.83458
    230       6.6307      0.81355
    231       6.6988      0.57161
    232       6.7660      0.36938
    233       6.7660      0.29044
    234       6.9514      0.01166
    235       6.9514      0.00963
    236       6.9665      0.00363
    237       7.9810      0.00000
    238       7.9810      0.00000
    239       7.9892      0.00000
    240       8.0142      0.00000
    241       8.0142      0.00000
    242       8.0770      0.00000
    243       8.1061      0.00000
    244       8.1177      0.00000
    245       8.1177      0.00000
    246       8.1202      0.00000
    247       8.1821      0.00000
    248       8.1821      0.00000
    249       8.2144      0.00000
    250       8.2144      0.00000
    251       8.2262      0.00000
    252       8.4114      0.00000
    253       8.4114      0.00000
    254       8.4628      0.00000
    255       8.4628      0.00000
    256       8.4667      0.00000
    257       8.7018      0.00000
    258       8.9359      0.00000
    259       9.2310      0.00000
    260       9.2310      0.00000
    261       9.7727      0.00000
    262      10.7660      0.00000
    263      10.8569      0.00000
    264      10.8569      0.00000
    265      10.8988      0.00000
    266      11.0350      0.00000
    267      11.0350      0.00000
    268      11.2358      0.00000
    269      11.2358      0.00000
    270      11.3502      0.00000
    271      11.4503      0.00000
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    275      11.7632      0.00000
    276      11.8711      0.00000
    277      12.0092      0.00000
    278      12.1351      0.00000
    279      12.1351      0.00000
    280      12.3883      0.00000
    281      12.3904      0.00000
    282      12.3904      0.00000
    283      12.5295      0.00000
    284      12.6302      0.00000
    285      12.6302      0.00000
    286      12.7192      0.00000
    287      12.7998      0.00000
    288      12.7998      0.00000
    289      12.8771      0.00000
    290      12.9808      0.00000
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    292      13.0205      0.00000
    293      13.0205      0.00000
    294      13.0493      0.00000
    295      13.0516      0.00000
    296      13.0701      0.00000
    297      13.0701      0.00000
    298      13.1681      0.00000
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    300      13.2758      0.00000
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    307      13.9197      0.00000
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    309      13.9940      0.00000
    310      13.9940      0.00000
    311      14.6579      0.00000
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    313      14.7317      0.00000
    314      14.7317      0.00000
    315      14.8523      0.00000
    316      14.8815      0.00000
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    318      14.9347      0.00000
    319      14.9347      0.00000
    320      15.0100      0.00000
    321      15.1757      0.00000
    322      15.2191      0.00000
    323      15.2191      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6797      1.00000
      2     -51.6793      1.00000
      3     -51.6792      1.00000
      4     -51.6781      1.00000
      5     -51.6781      1.00000
      6     -51.6777      1.00000
      7     -51.6267      1.00000
      8     -51.6264      1.00000
      9     -51.6264      1.00000
     10     -51.6241      1.00000
     11     -51.6240      1.00000
     12     -51.6237      1.00000
     13     -51.6134      1.00000
     14     -51.6122      1.00000
     15     -51.6122      1.00000
     16     -51.6119      1.00000
     17     -51.6105      1.00000
     18     -51.6096      1.00000
     19     -51.6096      1.00000
     20     -51.6079      1.00000
     21     -51.6078      1.00000
     22     -51.5999      1.00000
     23     -51.5997      1.00000
     24     -51.5997      1.00000
     25     -51.5988      1.00000
     26     -51.5988      1.00000
     27     -51.5986      1.00000
     28     -51.5957      1.00000
     29     -51.5951      1.00000
     30     -51.5951      1.00000
     31     -51.5918      1.00000
     32     -51.5918      1.00000
     33     -51.5904      1.00000
     34     -51.5704      1.00000
     35     -51.5704      1.00000
     36     -51.5664      1.00000
     37     -51.5643      1.00000
     38     -51.5643      1.00000
     39     -51.5643      1.00000
     40     -51.5486      1.00000
     41     -51.5481      1.00000
     42     -51.5481      1.00000
     43     -51.5388      1.00000
     44     -51.5388      1.00000
     45     -51.5388      1.00000
     46     -51.4645      1.00000
     47     -51.4645      1.00000
     48     -51.4645      1.00000
     49      -8.5568      1.00000
     50      -8.5219      1.00000
     51      -7.8948      1.00000
     52      -7.8920      1.00000
     53      -7.8649      1.00000
     54      -7.8440      1.00000
     55      -7.3826      1.00000
     56      -7.2946      1.00000
     57      -7.1744      1.00000
     58      -7.0963      1.00000
     59      -7.0768      1.00000
     60      -6.9493      1.00000
     61      -6.7514      1.00000
     62      -6.7209      1.00000
     63      -6.6917      1.00000
     64      -6.6504      1.00000
     65      -6.6418      1.00000
     66      -6.6123      1.00000
     67      -6.5654      1.00000
     68      -6.4634      1.00000
     69      -6.4521      1.00000
     70      -6.3883      1.00000
     71      -6.3514      1.00000
     72      -6.3451      1.00000
     73      -6.3060      1.00000
     74      -6.3005      1.00000
     75      -6.2578      1.00000
     76      -6.0417      1.00000
     77      -5.9433      1.00000
     78      -5.9150      1.00000
     79      -5.8734      1.00000
     80      -5.8298      1.00000
     81      -1.0541      1.00000
     82      -1.0156      1.00000
     83      -0.5572      1.00000
     84      -0.4000      1.00000
     85      -0.0187      1.00000
     86       0.0128      1.00000
     87       0.1011      1.00000
     88       0.1745      1.00000
     89       0.2087      1.00000
     90       0.2118      1.00000
     91       0.2450      1.00000
     92       0.2607      1.00000
     93       0.2948      1.00000
     94       0.3159      1.00000
     95       0.5181      1.00000
     96       0.5844      1.00000
     97       0.6217      1.00000
     98       0.9759      1.00000
     99       1.1078      1.00000
    100       1.1761      1.00000
    101       1.2097      1.00000
    102       1.2110      1.00000
    103       1.2927      1.00000
    104       1.3698      1.00000
    105       1.3931      1.00000
    106       1.4534      1.00000
    107       1.4758      1.00000
    108       1.5051      1.00000
    109       1.5274      1.00000
    110       1.5340      1.00000
    111       1.7356      1.00000
    112       1.7997      1.00000
    113       1.8022      1.00000
    114       1.8031      1.00000
    115       1.8172      1.00000
    116       1.8480      1.00000
    117       1.8717      1.00000
    118       1.8885      1.00000
    119       1.8986      1.00000
    120       2.1269      1.00000
    121       2.2705      1.00000
    122       2.3140      1.00000
    123       2.3329      1.00000
    124       2.3331      1.00000
    125       2.3616      1.00000
    126       2.4470      1.00000
    127       2.4511      1.00000
    128       2.4982      1.00000
    129       2.5450      1.00000
    130       2.5504      1.00000
    131       2.5860      1.00000
    132       2.6038      1.00000
    133       2.6060      1.00000
    134       2.6111      1.00000
    135       2.6538      1.00000
    136       2.6641      1.00000
    137       2.7056      1.00000
    138       2.7628      1.00000
    139       2.8345      1.00000
    140       2.8695      1.00000
    141       2.9245      1.00000
    142       2.9620      1.00000
    143       2.9846      1.00000
    144       3.0286      1.00000
    145       3.0484      1.00000
    146       3.0907      1.00000
    147       3.0980      1.00000
    148       3.1421      1.00000
    149       3.1954      1.00000
    150       3.1992      1.00000
    151       3.2380      1.00000
    152       3.3104      1.00000
    153       3.3932      1.00000
    154       3.4244      1.00000
    155       3.4684      1.00000
    156       3.4740      1.00000
    157       3.5567      1.00000
    158       3.7433      1.00000
    159       3.8764      1.00000
    160       3.9017      1.00000
    161       3.9662      1.00000
    162       4.0111      1.00000
    163       4.0499      1.00000
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    165       4.1227      1.00000
    166       4.1295      1.00000
    167       4.1414      1.00000
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    169       4.2858      1.00000
    170       4.2924      1.00000
    171       4.3219      1.00000
    172       4.3672      1.00000
    173       4.7651      1.00000
    174       4.7765      1.00000
    175       4.8969      1.00000
    176       4.9268      1.00000
    177       5.1094      1.00000
    178       5.1452      1.00000
    179       5.2783      1.00000
    180       5.3282      1.00000
    181       5.3300      1.00000
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    183       5.3682      1.00000
    184       5.3967      1.00000
    185       5.4431      1.00000
    186       5.4572      1.00000
    187       5.4906      1.00000
    188       5.5069      1.00000
    189       5.5332      1.00000
    190       5.5398      1.00000
    191       5.5707      1.00000
    192       5.5868      1.00000
    193       5.5974      1.00000
    194       5.6089      1.00000
    195       5.6223      1.00000
    196       5.6451      1.00000
    197       5.6453      1.00000
    198       5.6549      1.00000
    199       5.6611      1.00000
    200       5.6724      1.00000
    201       5.6839      1.00000
    202       5.6913      1.00000
    203       5.7032      1.00000
    204       5.7157      1.00000
    205       5.7293      1.00000
    206       5.7538      1.00000
    207       5.7720      1.00000
    208       5.7726      1.00000
    209       5.8005      1.00000
    210       5.8098      1.00000
    211       5.8362      1.00000
    212       5.9265      1.00000
    213       5.9522      1.00000
    214       5.9839      1.00000
    215       5.9957      1.00000
    216       6.0861      1.00000
    217       6.1299      1.00000
    218       6.1517      1.00000
    219       6.1828      1.00000
    220       6.1955      1.00000
    221       6.2328      1.00000
    222       6.3022      1.00000
    223       6.3301      1.00000
    224       6.3697      1.00000
    225       6.7623      1.04253
    226       6.7804      0.95777
    227       6.8157      0.88069
    228       6.9283      0.50130
    229       7.1539      0.05009
    230       7.1643      0.04465
    231       7.1819      0.02761
    232       7.2181      0.00918
    233       7.3097     -0.00300
    234       7.3219     -0.00050
    235       7.3776     -0.00066
    236       7.3913     -0.00028
    237       7.4560      0.00000
    238       7.4982      0.00000
    239       7.5533      0.00000
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    242       7.6461      0.00000
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    246       7.9430      0.00000
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    248       8.0241      0.00000
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    251       8.1729      0.00000
    252       8.2133      0.00000
    253       8.2492      0.00000
    254       8.2572      0.00000
    255       8.3234      0.00000
    256       8.4082      0.00000
    257       9.4494      0.00000
    258       9.6383      0.00000
    259       9.9581      0.00000
    260      10.0385      0.00000
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    262      10.3095      0.00000
    263      10.3418      0.00000
    264      10.4519      0.00000
    265      10.4782      0.00000
    266      10.6815      0.00000
    267      11.0782      0.00000
    268      11.2016      0.00000
    269      11.2129      0.00000
    270      11.2578      0.00000
    271      11.4821      0.00000
    272      11.5970      0.00000
    273      11.6376      0.00000
    274      11.6517      0.00000
    275      11.7841      0.00000
    276      11.8848      0.00000
    277      11.9575      0.00000
    278      12.1072      0.00000
    279      12.1601      0.00000
    280      12.2162      0.00000
    281      12.4704      0.00000
    282      12.5338      0.00000
    283      12.6575      0.00000
    284      12.7700      0.00000
    285      12.8100      0.00000
    286      12.8341      0.00000
    287      12.8501      0.00000
    288      12.8832      0.00000
    289      12.9037      0.00000
    290      12.9202      0.00000
    291      12.9733      0.00000
    292      13.0190      0.00000
    293      13.0797      0.00000
    294      13.0818      0.00000
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    296      13.2685      0.00000
    297      13.2706      0.00000
    298      13.2981      0.00000
    299      13.3313      0.00000
    300      13.3888      0.00000
    301      13.4570      0.00000
    302      13.5142      0.00000
    303      13.5666      0.00000
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    305      13.6480      0.00000
    306      13.8266      0.00000
    307      13.8329      0.00000
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    309      13.9562      0.00000
    310      13.9974      0.00000
    311      14.0145      0.00000
    312      14.1104      0.00000
    313      14.2178      0.00000
    314      14.2503      0.00000
    315      14.3060      0.00000
    316      14.3695      0.00000
    317      14.3938      0.00000
    318      14.4061      0.00000
    319      14.6189      0.00000
    320      14.6556      0.00000
    321      14.7279      0.00000
    322      14.8056      0.00000
    323      14.8801      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6797      1.00000
      2     -51.6793      1.00000
      3     -51.6793      1.00000
      4     -51.6781      1.00000
      5     -51.6781      1.00000
      6     -51.6777      1.00000
      7     -51.6267      1.00000
      8     -51.6264      1.00000
      9     -51.6264      1.00000
     10     -51.6241      1.00000
     11     -51.6240      1.00000
     12     -51.6237      1.00000
     13     -51.6134      1.00000
     14     -51.6122      1.00000
     15     -51.6122      1.00000
     16     -51.6119      1.00000
     17     -51.6105      1.00000
     18     -51.6096      1.00000
     19     -51.6096      1.00000
     20     -51.6079      1.00000
     21     -51.6078      1.00000
     22     -51.5999      1.00000
     23     -51.5997      1.00000
     24     -51.5997      1.00000
     25     -51.5988      1.00000
     26     -51.5988      1.00000
     27     -51.5986      1.00000
     28     -51.5957      1.00000
     29     -51.5951      1.00000
     30     -51.5951      1.00000
     31     -51.5918      1.00000
     32     -51.5918      1.00000
     33     -51.5904      1.00000
     34     -51.5704      1.00000
     35     -51.5704      1.00000
     36     -51.5664      1.00000
     37     -51.5643      1.00000
     38     -51.5643      1.00000
     39     -51.5643      1.00000
     40     -51.5486      1.00000
     41     -51.5481      1.00000
     42     -51.5481      1.00000
     43     -51.5388      1.00000
     44     -51.5388      1.00000
     45     -51.5388      1.00000
     46     -51.4645      1.00000
     47     -51.4645      1.00000
     48     -51.4645      1.00000
     49      -8.3615      1.00000
     50      -8.3383      1.00000
     51      -8.3221      1.00000
     52      -8.2855      1.00000
     53      -7.6025      1.00000
     54      -7.5541      1.00000
     55      -7.5300      1.00000
     56      -7.4406      1.00000
     57      -7.1130      1.00000
     58      -7.1059      1.00000
     59      -7.0646      1.00000
     60      -6.9118      1.00000
     61      -6.6773      1.00000
     62      -6.6642      1.00000
     63      -6.6117      1.00000
     64      -6.5955      1.00000
     65      -6.5858      1.00000
     66      -6.5648      1.00000
     67      -6.5337      1.00000
     68      -6.5316      1.00000
     69      -6.4692      1.00000
     70      -6.4345      1.00000
     71      -6.4202      1.00000
     72      -6.3693      1.00000
     73      -6.3608      1.00000
     74      -6.2868      1.00000
     75      -6.2625      1.00000
     76      -6.0304      1.00000
     77      -5.9588      1.00000
     78      -5.9292      1.00000
     79      -5.8769      1.00000
     80      -5.8511      1.00000
     81      -0.8197      1.00000
     82      -0.7405      1.00000
     83      -0.6710      1.00000
     84      -0.5589      1.00000
     85      -0.3485      1.00000
     86      -0.3008      1.00000
     87      -0.2208      1.00000
     88       0.2183      1.00000
     89       0.3061      1.00000
     90       0.3353      1.00000
     91       0.3583      1.00000
     92       0.4744      1.00000
     93       0.6360      1.00000
     94       0.6481      1.00000
     95       0.6824      1.00000
     96       0.7178      1.00000
     97       0.8149      1.00000
     98       0.9064      1.00000
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    100       0.9726      1.00000
    101       1.1381      1.00000
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    106       1.2343      1.00000
    107       1.2544      1.00000
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    128       2.5702      1.00000
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    135       2.7389      1.00000
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    143       2.8997      1.00000
    144       2.9024      1.00000
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    146       3.0285      1.00000
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    173       4.8449      1.00000
    174       4.8987      1.00000
    175       4.9169      1.00000
    176       4.9355      1.00000
    177       5.2010      1.00000
    178       5.2275      1.00000
    179       5.2352      1.00000
    180       5.2469      1.00000
    181       5.2787      1.00000
    182       5.3242      1.00000
    183       5.3751      1.00000
    184       5.4050      1.00000
    185       5.4337      1.00000
    186       5.4578      1.00000
    187       5.4610      1.00000
    188       5.4746      1.00000
    189       5.5453      1.00000
    190       5.5589      1.00000
    191       5.5802      1.00000
    192       5.5996      1.00000
    193       5.6075      1.00000
    194       5.6080      1.00000
    195       5.6472      1.00000
    196       5.6505      1.00000
    197       5.6522      1.00000
    198       5.6552      1.00000
    199       5.6619      1.00000
    200       5.6745      1.00000
    201       5.6776      1.00000
    202       5.6835      1.00000
    203       5.6973      1.00000
    204       5.7074      1.00000
    205       5.7143      1.00000
    206       5.7222      1.00000
    207       5.7305      1.00000
    208       5.7324      1.00000
    209       5.7803      1.00000
    210       5.8561      1.00000
    211       5.9010      1.00000
    212       5.9158      1.00000
    213       5.9235      1.00000
    214       5.9404      1.00000
    215       5.9442      1.00000
    216       5.9869      1.00000
    217       5.9954      1.00000
    218       5.9969      1.00000
    219       6.0261      1.00000
    220       6.0410      1.00000
    221       6.2159      1.00000
    222       6.2222      1.00000
    223       6.2822      1.00000
    224       6.3688      1.00000
    225       7.1278      0.30482
    226       7.1797      0.17253
    227       7.2008      0.08921
    228       7.2419     -0.03521
    229       7.2766     -0.00779
    230       7.2783     -0.00671
    231       7.3912     -0.02826
    232       7.4083     -0.02245
    233       7.4237     -0.01401
    234       7.4841     -0.00163
    235       7.4999     -0.00119
    236       7.5089     -0.00048
    237       7.5547      0.00000
    238       7.5998      0.00000
    239       7.6130      0.00000
    240       7.6277      0.00000
    241       7.6672      0.00000
    242       7.6675      0.00000
    243       7.7069      0.00000
    244       7.7117      0.00000
    245       7.7170      0.00000
    246       7.7334      0.00000
    247       7.7511      0.00000
    248       7.7705      0.00000
    249       7.8064      0.00000
    250       7.8553      0.00000
    251       7.8732      0.00000
    252       7.9894      0.00000
    253       8.0790      0.00000
    254       8.1340      0.00000
    255       8.2440      0.00000
    256       8.2694      0.00000
    257       9.6777      0.00000
    258      10.0256      0.00000
    259      10.0625      0.00000
    260      10.1111      0.00000
    261      10.2026      0.00000
    262      10.3424      0.00000
    263      10.4138      0.00000
    264      10.5766      0.00000
    265      10.5981      0.00000
    266      10.6312      0.00000
    267      10.7369      0.00000
    268      10.8574      0.00000
    269      10.9209      0.00000
    270      10.9420      0.00000
    271      11.0504      0.00000
    272      11.1334      0.00000
    273      11.1923      0.00000
    274      11.4437      0.00000
    275      11.4445      0.00000
    276      11.7693      0.00000
    277      11.9869      0.00000
    278      12.0522      0.00000
    279      12.0870      0.00000
    280      12.1841      0.00000
    281      12.3090      0.00000
    282      12.4255      0.00000
    283      12.4648      0.00000
    284      12.6009      0.00000
    285      12.7676      0.00000
    286      12.8146      0.00000
    287      12.8262      0.00000
    288      12.8632      0.00000
    289      12.8814      0.00000
    290      12.9868      0.00000
    291      13.0033      0.00000
    292      13.0957      0.00000
    293      13.1454      0.00000
    294      13.1657      0.00000
    295      13.2947      0.00000
    296      13.2974      0.00000
    297      13.3443      0.00000
    298      13.3920      0.00000
    299      13.3959      0.00000
    300      13.4460      0.00000
    301      13.4503      0.00000
    302      13.5321      0.00000
    303      13.5638      0.00000
    304      13.6015      0.00000
    305      13.6595      0.00000
    306      13.7068      0.00000
    307      13.7509      0.00000
    308      13.8197      0.00000
    309      13.8384      0.00000
    310      13.8553      0.00000
    311      13.9541      0.00000
    312      14.0355      0.00000
    313      14.2734      0.00000
    314      14.3428      0.00000
    315      14.4042      0.00000
    316      14.5562      0.00000
    317      14.5631      0.00000
    318      14.6193      0.00000
    319      14.8078      0.00000
    320      14.8870      0.00000
    321      14.9958      0.00000
    322      15.0356      0.00000
    323      15.0938      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6797      1.00000
      2     -51.6793      1.00000
      3     -51.6793      1.00000
      4     -51.6781      1.00000
      5     -51.6781      1.00000
      6     -51.6777      1.00000
      7     -51.6267      1.00000
      8     -51.6264      1.00000
      9     -51.6264      1.00000
     10     -51.6240      1.00000
     11     -51.6240      1.00000
     12     -51.6237      1.00000
     13     -51.6134      1.00000
     14     -51.6122      1.00000
     15     -51.6122      1.00000
     16     -51.6119      1.00000
     17     -51.6105      1.00000
     18     -51.6096      1.00000
     19     -51.6096      1.00000
     20     -51.6078      1.00000
     21     -51.6078      1.00000
     22     -51.5999      1.00000
     23     -51.5997      1.00000
     24     -51.5997      1.00000
     25     -51.5988      1.00000
     26     -51.5988      1.00000
     27     -51.5986      1.00000
     28     -51.5957      1.00000
     29     -51.5951      1.00000
     30     -51.5951      1.00000
     31     -51.5918      1.00000
     32     -51.5918      1.00000
     33     -51.5904      1.00000
     34     -51.5704      1.00000
     35     -51.5704      1.00000
     36     -51.5664      1.00000
     37     -51.5643      1.00000
     38     -51.5643      1.00000
     39     -51.5643      1.00000
     40     -51.5486      1.00000
     41     -51.5481      1.00000
     42     -51.5481      1.00000
     43     -51.5388      1.00000
     44     -51.5388      1.00000
     45     -51.5388      1.00000
     46     -51.4645      1.00000
     47     -51.4645      1.00000
     48     -51.4645      1.00000
     49      -8.2843      1.00000
     50      -8.2668      1.00000
     51      -8.2668      1.00000
     52      -8.2450      1.00000
     53      -7.8120      1.00000
     54      -7.7919      1.00000
     55      -7.7919      1.00000
     56      -7.5467      1.00000
     57      -6.8687      1.00000
     58      -6.8687      1.00000
     59      -6.7963      1.00000
     60      -6.7744      1.00000
     61      -6.6233      1.00000
     62      -6.6233      1.00000
     63      -6.5758      1.00000
     64      -6.5659      1.00000
     65      -6.5659      1.00000
     66      -6.5589      1.00000
     67      -6.5589      1.00000
     68      -6.5373      1.00000
     69      -6.4992      1.00000
     70      -6.4992      1.00000
     71      -6.4297      1.00000
     72      -6.4297      1.00000
     73      -6.3782      1.00000
     74      -6.3782      1.00000
     75      -6.3531      1.00000
     76      -6.0732      1.00000
     77      -5.9471      1.00000
     78      -5.9471      1.00000
     79      -5.9004      1.00000
     80      -5.8879      1.00000
     81      -0.7674      1.00000
     82      -0.6489      1.00000
     83      -0.6489      1.00000
     84      -0.4815      1.00000
     85      -0.4062      1.00000
     86      -0.4062      1.00000
     87      -0.2889      1.00000
     88       0.3761      1.00000
     89       0.3783      1.00000
     90       0.3783      1.00000
     91       0.4450      1.00000
     92       0.4901      1.00000
     93       0.4901      1.00000
     94       0.5363      1.00000
     95       0.5565      1.00000
     96       0.5565      1.00000
     97       0.8989      1.00000
     98       0.9502      1.00000
     99       0.9502      1.00000
    100       0.9924      1.00000
    101       1.0052      1.00000
    102       1.0052      1.00000
    103       1.0429      1.00000
    104       1.0429      1.00000
    105       1.1531      1.00000
    106       1.1531      1.00000
    107       1.3370      1.00000
    108       1.4665      1.00000
    109       1.6646      1.00000
    110       1.6646      1.00000
    111       1.7948      1.00000
    112       1.8537      1.00000
    113       1.8904      1.00000
    114       1.9061      1.00000
    115       1.9061      1.00000
    116       1.9202      1.00000
    117       1.9202      1.00000
    118       1.9844      1.00000
    119       1.9844      1.00000
    120       2.0050      1.00000
    121       2.3532      1.00000
    122       2.3536      1.00000
    123       2.3536      1.00000
    124       2.4111      1.00000
    125       2.4292      1.00000
    126       2.4292      1.00000
    127       2.5180      1.00000
    128       2.5243      1.00000
    129       2.5276      1.00000
    130       2.5276      1.00000
    131       2.5657      1.00000
    132       2.5657      1.00000
    133       2.5933      1.00000
    134       2.5933      1.00000
    135       2.6333      1.00000
    136       2.6333      1.00000
    137       2.6345      1.00000
    138       2.7221      1.00000
    139       2.7221      1.00000
    140       2.7357      1.00000
    141       2.7853      1.00000
    142       2.8658      1.00000
    143       2.8865      1.00000
    144       2.8865      1.00000
    145       2.9456      1.00000
    146       2.9456      1.00000
    147       3.0207      1.00000
    148       3.0207      1.00000
    149       3.0534      1.00000
    150       3.0583      1.00000
    151       3.0583      1.00000
    152       3.0936      1.00000
    153       3.4136      1.00000
    154       3.4136      1.00000
    155       3.5044      1.00000
    156       3.6164      1.00000
    157       3.7316      1.00000
    158       3.7316      1.00000
    159       3.7705      1.00000
    160       3.8173      1.00000
    161       3.8173      1.00000
    162       4.0695      1.00000
    163       4.0695      1.00000
    164       4.2359      1.00000
    165       4.4650      1.00000
    166       4.5684      1.00000
    167       4.5904      1.00000
    168       4.5904      1.00000
    169       4.8506      1.00000
    170       4.8598      1.00000
    171       4.8598      1.00000
    172       4.9389      1.00000
    173       4.9389      1.00000
    174       4.9711      1.00000
    175       4.9711      1.00000
    176       4.9886      1.00000
    177       5.1657      1.00000
    178       5.1657      1.00000
    179       5.1754      1.00000
    180       5.2138      1.00000
    181       5.2138      1.00000
    182       5.2225      1.00000
    183       5.2225      1.00000
    184       5.2271      1.00000
    185       5.3277      1.00000
    186       5.3277      1.00000
    187       5.3678      1.00000
    188       5.4410      1.00000
    189       5.5252      1.00000
    190       5.5300      1.00000
    191       5.5300      1.00000
    192       5.5631      1.00000
    193       5.5721      1.00000
    194       5.5721      1.00000
    195       5.6213      1.00000
    196       5.6213      1.00000
    197       5.6311      1.00000
    198       5.6340      1.00000
    199       5.6340      1.00000
    200       5.6415      1.00000
    201       5.6592      1.00000
    202       5.6663      1.00000
    203       5.6672      1.00000
    204       5.6672      1.00000
    205       5.7615      1.00000
    206       5.7615      1.00000
    207       5.7834      1.00000
    208       5.7834      1.00000
    209       5.7879      1.00000
    210       5.8814      1.00000
    211       5.9041      1.00000
    212       5.9201      1.00000
    213       5.9201      1.00000
    214       5.9408      1.00000
    215       5.9408      1.00000
    216       5.9541      1.00000
    217       5.9834      1.00000
    218       5.9834      1.00000
    219       6.0179      1.00000
    220       6.0179      1.00000
    221       6.0458      1.00000
    222       6.0458      1.00000
    223       6.0668      1.00000
    224       6.0957      1.00000
    225       7.1054      0.27846
    226       7.1268      0.20835
    227       7.1268      0.16852
    228       7.3286     -0.06866
    229       7.3679     -0.03542
    230       7.3741     -0.03524
    231       7.3741     -0.02432
    232       7.4190     -0.02462
    233       7.4190     -0.01643
    234       7.4838     -0.00175
    235       7.4838     -0.00133
    236       7.5241     -0.00061
    237       7.5241      0.00000
    238       7.5588      0.00000
    239       7.6016      0.00000
    240       7.6016      0.00000
    241       7.6063      0.00000
    242       7.7407      0.00000
    243       7.7407      0.00000
    244       7.7636      0.00000
    245       7.8671      0.00000
    246       7.9075      0.00000
    247       7.9075      0.00000
    248       7.9657      0.00000
    249       8.1362      0.00000
    250       8.1362      0.00000
    251       8.1440      0.00000
    252       8.1861      0.00000
    253       8.1861      0.00000
    254       8.3360      0.00000
    255       8.3512      0.00000
    256       8.3512      0.00000
    257       9.1518      0.00000
    258       9.6036      0.00000
    259       9.6036      0.00000
    260       9.6404      0.00000
    261       9.9288      0.00000
    262      10.2430      0.00000
    263      10.2430      0.00000
    264      10.2908      0.00000
    265      10.2958      0.00000
    266      10.3212      0.00000
    267      10.3212      0.00000
    268      10.6650      0.00000
    269      10.6650      0.00000
    270      10.9481      0.00000
    271      10.9481      0.00000
    272      11.0756      0.00000
    273      11.4667      0.00000
    274      11.4667      0.00000
    275      11.4939      0.00000
    276      11.7343      0.00000
    277      11.7343      0.00000
    278      11.7680      0.00000
    279      11.7806      0.00000
    280      11.9806      0.00000
    281      11.9806      0.00000
    282      11.9812      0.00000
    283      12.0626      0.00000
    284      12.0626      0.00000
    285      12.1727      0.00000
    286      12.4518      0.00000
    287      12.4632      0.00000
    288      12.4632      0.00000
    289      12.7006      0.00000
    290      12.8390      0.00000
    291      12.8390      0.00000
    292      13.3493      0.00000
    293      13.3493      0.00000
    294      13.4315      0.00000
    295      13.4999      0.00000
    296      13.5476      0.00000
    297      13.5476      0.00000
    298      13.5621      0.00000
    299      13.6532      0.00000
    300      13.6546      0.00000
    301      13.6546      0.00000
    302      13.8354      0.00000
    303      13.8354      0.00000
    304      13.9027      0.00000
    305      13.9027      0.00000
    306      14.0980      0.00000
    307      14.2688      0.00000
    308      14.2688      0.00000
    309      14.5420      0.00000
    310      14.5420      0.00000
    311      14.6380      0.00000
    312      14.6624      0.00000
    313      14.7096      0.00000
    314      14.7096      0.00000
    315      14.8103      0.00000
    316      14.8469      0.00000
    317      14.8541      0.00000
    318      14.8541      0.00000
    319      15.0683      0.00000
    320      15.0683      0.00000
    321      15.0780      0.00000
    322      15.1069      0.00000
    323      15.1750      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  -1.027  -0.001  -0.001  -0.002   0.000   0.000   0.000
 -1.027   0.341   0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.001   0.000   1.214   0.001  -0.004  -0.086  -0.000   0.000
 -0.001   0.000   0.001   1.214  -0.004  -0.000  -0.086   0.000
 -0.002   0.001  -0.004  -0.004   1.232   0.000   0.000  -0.087
  0.000  -0.000  -0.086  -0.000   0.000   0.007   0.000   0.000
  0.000  -0.000  -0.000  -0.086   0.000   0.000   0.007   0.000
  0.000  -0.000   0.000   0.000  -0.087   0.000   0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.387   0.362   0.000   0.749
    2        0.387   0.363   0.000   0.750
    3        0.386   0.360   0.000   0.746
    4        0.386   0.361   0.000   0.747
    5        0.387   0.363   0.000   0.749
    6        0.386   0.363   0.000   0.749
    7        0.410   0.348   0.000   0.758
    8        0.421   6.528   7.385  14.333
    9        0.418   6.519   7.396  14.334
   10        0.417   6.519   7.399  14.334
   11        0.413   6.512   7.431  14.356
   12        0.414   6.505   7.442  14.360
   13        0.418   6.519   7.384  14.322
   14        0.420   6.526   7.460  14.407
   15        0.417   6.518   7.466  14.401
   16        0.417   6.518   7.409  14.344
   17        0.420   6.527   7.471  14.417
   18        0.421   6.527   7.367  14.315
   19        0.413   6.505   7.419  14.337
   20        0.421   6.527   7.393  14.341
   21        0.421   6.527   7.422  14.370
   22        0.416   6.517   7.449  14.383
   23        0.413   6.505   7.420  14.337
   24        1.331   2.399   0.000   3.730
   25        1.327   2.386   0.000   3.713
   26        1.348   2.311   0.000   3.659
   27        1.327   2.381   0.000   3.708
   28        1.331   2.399   0.000   3.731
   29        1.327   2.385   0.000   3.712
   30        1.331   2.400   0.000   3.731
   31        1.360   2.294   0.000   3.654
   32        1.329   2.388   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   2.378   0.000   3.707
   37        1.359   2.294   0.000   3.653
   38        1.330   2.388   0.000   3.719
   39        1.327   2.382   0.000   3.708
   40        1.329   2.380   0.000   3.709
   41        1.327   2.388   0.000   3.715
   42        1.328   2.387   0.000   3.715
   43        1.359   2.300   0.000   3.659
   44        1.329   2.387   0.000   3.716
   45        1.327   2.382   0.000   3.709
   46        1.329   2.388   0.000   3.718
   47        1.327   2.387   0.000   3.714
   48        1.329   2.389   0.000   3.719
   49        1.328   2.386   0.000   3.714
   50        1.329   2.381   0.000   3.710
   51        1.328   2.386   0.000   3.714
   52        1.358   2.291   0.000   3.648
   53        1.329   2.383   0.000   3.712
   54        1.326   2.389   0.000   3.715
   55        1.327   2.387   0.000   3.714
--------------------------------------------------
tot         52.056 182.758 118.711 353.526
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000   0.000   0.000  -0.000
    4        0.000  -0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000   0.000  -0.000
    8        0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000   0.000   0.000   0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000   0.000
   15       -0.000  -0.000   0.001   0.001
   16        0.000   0.000  -0.000  -0.000
   17        0.000   0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000  -0.000  -0.001  -0.000
   20       -0.000  -0.000   0.000   0.000
   21       -0.000   0.000  -0.000  -0.000
   22       -0.000  -0.000   0.001   0.001
   23       -0.000  -0.000   0.000   0.000
   24        0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27       -0.000   0.000   0.000  -0.000
   28       -0.000   0.000   0.000   0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000   0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000   0.000   0.000
   50        0.000  -0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000   0.000  -0.000
   54       -0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time    0.7062: real time    0.7100
    FORLOC:  cpu time    0.0560: real time    0.0563
    FORNL :  cpu time    4.3458: real time    4.3711
    STRESS:  cpu time   12.2147: real time   12.2824
    FORCOR:  cpu time    0.3419: real time    0.3436
    FORHAR:  cpu time    0.0841: real time    0.0846
    MIXING:  cpu time    0.0102: real time    0.0102
    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   -9864.38245 -9864.38245 -9864.38245   101.55616  -101.55616   101.55616
  Hartree  7612.73263  7612.73263  7612.73263    56.69843   -56.69843    56.69843
  E(xc)   -2320.52506 -2320.52506 -2320.52506    -0.03783     0.03783    -0.03783
  Local   -5129.80546 -5129.80546 -5129.80546  -155.50751   155.50751  -155.50751
  n-local  1923.34897  1927.45768  1932.18344     2.09357    -1.93727     2.02643
  augment  1768.61884  1768.61884  1768.61884     0.11588    -0.11588     0.11588
  Kinetic  4719.83635  4741.73559  4749.26739    -3.99825     4.86031    -4.32972
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.15543     1.15543     1.15543     0.44813    -0.44813     0.44813
  in kB       2.09059     2.09059     2.09059     0.81084    -0.81084     0.81084
  external pressure =        2.09 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.602725095  9.602725095  9.602725095     0.104137106  0.104137106  0.104137106


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.119E+01 -.172E+01 -.172E+01   0.117E+01 0.168E+01 0.168E+01   0.285E-01 0.391E-01 0.391E-01   0.455E-04 -.171E-04 -.171E-04
   0.240E+01 0.232E+01 0.232E+01   -.268E+01 -.255E+01 -.255E+01   0.287E+00 0.274E+00 0.274E+00   -.506E-04 -.404E-04 -.404E-04
   0.172E+01 -.172E+01 0.119E+01   -.168E+01 0.168E+01 -.117E+01   -.391E-01 0.391E-01 -.285E-01   0.171E-04 -.171E-04 -.455E-04
   0.172E+01 0.119E+01 -.172E+01   -.168E+01 -.117E+01 0.168E+01   -.391E-01 -.285E-01 0.391E-01   0.171E-04 -.455E-04 -.171E-04
   -.232E+01 -.240E+01 0.232E+01   0.255E+01 0.268E+01 -.255E+01   -.274E+00 -.287E+00 0.274E+00   0.404E-04 0.506E-04 -.404E-04
   -.232E+01 0.232E+01 -.240E+01   0.255E+01 -.255E+01 0.268E+01   -.274E+00 0.274E+00 -.287E+00   0.404E-04 -.404E-04 0.506E-04
   -.130E+02 0.130E+02 0.130E+02   0.132E+02 -.132E+02 -.132E+02   0.280E-01 -.280E-01 -.280E-01   -.186E-04 0.186E-04 0.186E-04
   0.266E+02 0.189E+02 0.243E+02   -.268E+02 -.167E+02 -.243E+02   0.120E+00 -.229E+01 0.375E-01   -.152E-03 0.837E-03 -.581E-03
   -.405E+02 -.168E+02 0.405E+02   0.407E+02 0.142E+02 -.407E+02   -.183E+00 0.251E+01 0.183E+00   0.298E-03 -.265E-03 -.298E-03
   0.161E+02 -.161E+02 0.479E+01   -.160E+02 0.160E+02 -.260E+01   -.128E+00 0.128E+00 -.217E+01   -.413E-03 0.413E-03 0.100E-03
   -.382E+00 0.382E+00 0.382E+00   0.240E+00 -.240E+00 -.240E+00   0.150E+00 -.150E+00 -.150E+00   0.217E-03 -.217E-03 -.217E-03
   0.340E+02 -.340E+02 -.202E+02   -.340E+02 0.340E+02 0.171E+02   0.149E-01 -.149E-01 0.306E+01   -.224E-03 0.224E-03 0.586E-03
   -.405E+02 0.405E+02 -.168E+02   0.407E+02 -.407E+02 0.142E+02   -.183E+00 0.183E+00 0.251E+01   0.298E-03 -.298E-03 -.265E-03
   -.189E+02 -.266E+02 0.243E+02   0.167E+02 0.268E+02 -.243E+02   0.229E+01 -.120E+00 0.375E-01   -.837E-03 0.152E-03 -.581E-03
   0.168E+02 0.405E+02 0.405E+02   -.142E+02 -.407E+02 -.407E+02   -.251E+01 0.183E+00 0.183E+00   0.265E-03 -.298E-03 -.298E-03
   0.161E+02 0.479E+01 -.161E+02   -.160E+02 -.260E+01 0.160E+02   -.128E+00 -.217E+01 0.128E+00   -.413E-03 0.100E-03 0.413E-03
   -.189E+02 0.243E+02 -.266E+02   0.167E+02 -.243E+02 0.268E+02   0.229E+01 0.375E-01 -.120E+00   -.837E-03 -.581E-03 0.152E-03
   0.266E+02 0.243E+02 0.189E+02   -.268E+02 -.243E+02 -.167E+02   0.120E+00 0.375E-01 -.229E+01   -.152E-03 -.581E-03 0.837E-03
   0.340E+02 -.202E+02 -.340E+02   -.340E+02 0.171E+02 0.340E+02   0.149E-01 0.306E+01 -.149E-01   -.224E-03 0.586E-03 0.224E-03
   -.243E+02 -.266E+02 0.189E+02   0.243E+02 0.268E+02 -.167E+02   -.375E-01 -.120E+00 -.229E+01   0.581E-03 0.152E-03 0.837E-03
   -.243E+02 0.189E+02 -.266E+02   0.243E+02 -.167E+02 0.268E+02   -.375E-01 -.229E+01 -.120E+00   0.581E-03 0.837E-03 0.152E-03
   -.479E+01 -.161E+02 -.161E+02   0.260E+01 0.160E+02 0.160E+02   0.217E+01 0.128E+00 0.128E+00   -.100E-03 0.413E-03 0.413E-03
   0.202E+02 -.340E+02 -.340E+02   -.171E+02 0.340E+02 0.340E+02   -.306E+01 -.149E-01 -.149E-01   -.586E-03 0.224E-03 0.224E-03
   -.187E+03 -.177E+03 0.187E+03   0.187E+03 0.177E+03 -.187E+03   -.576E+00 0.494E+00 0.576E+00   0.152E-03 -.168E-04 -.152E-03
   0.191E+03 -.191E+03 0.198E+03   -.191E+03 0.191E+03 -.197E+03   0.995E-01 -.995E-01 -.284E+00   0.959E-04 -.959E-04 -.196E-03
   0.211E+03 -.211E+03 -.211E+03   -.212E+03 0.212E+03 0.212E+03   0.186E+01 -.186E+01 -.186E+01   -.110E-03 0.110E-03 0.110E-03
   -.198E+03 -.191E+03 -.191E+03   0.197E+03 0.191E+03 0.191E+03   0.284E+00 -.995E-01 -.995E-01   0.196E-03 -.959E-04 -.959E-04
   -.187E+03 0.187E+03 -.177E+03   0.187E+03 -.187E+03 0.177E+03   -.576E+00 0.576E+00 0.494E+00   0.152E-03 -.152E-03 -.168E-04
   0.191E+03 0.198E+03 -.191E+03   -.191E+03 -.197E+03 0.191E+03   0.995E-01 -.284E+00 -.995E-01   0.959E-04 -.196E-03 -.959E-04
   0.177E+03 0.187E+03 0.187E+03   -.177E+03 -.187E+03 -.187E+03   -.494E+00 0.576E+00 0.576E+00   0.168E-04 -.152E-03 -.152E-03
   -.222E+03 0.222E+03 0.222E+03   0.225E+03 -.225E+03 -.225E+03   -.340E+01 0.340E+01 0.340E+01   0.526E-04 -.526E-04 -.526E-04
   -.178E+03 -.174E+03 0.190E+03   0.178E+03 0.174E+03 -.190E+03   -.816E-01 0.982E-03 -.309E+00   -.120E-03 -.618E-05 -.202E-03
   -.187E+03 -.194E+03 -.193E+03   0.187E+03 0.194E+03 0.193E+03   -.343E-01 -.736E-01 0.204E+00   -.219E-04 0.115E-03 0.278E-03
   -.178E+03 0.190E+03 -.174E+03   0.178E+03 -.190E+03 0.174E+03   -.816E-01 -.309E+00 0.982E-03   -.120E-03 -.202E-03 -.618E-05
   -.187E+03 0.196E+03 0.187E+03   0.188E+03 -.195E+03 -.188E+03   -.177E+00 -.526E+00 0.177E+00   0.396E-04 -.128E-03 -.396E-04
   0.194E+03 0.194E+03 0.194E+03   -.194E+03 -.194E+03 -.194E+03   -.225E+00 0.357E-01 0.357E-01   -.291E-03 -.108E-03 -.108E-03
   0.219E+03 0.214E+03 -.219E+03   -.222E+03 -.217E+03 0.222E+03   0.336E+01 0.285E+01 -.336E+01   -.186E-03 0.210E-03 0.186E-03
   0.190E+03 -.178E+03 -.178E+03   -.189E+03 0.178E+03 0.178E+03   -.482E+00 -.704E-01 -.704E-01   -.133E-03 -.219E-04 -.219E-04
   0.193E+03 -.194E+03 0.187E+03   -.193E+03 0.194E+03 -.187E+03   -.204E+00 -.736E-01 0.343E-01   -.278E-03 0.115E-03 0.219E-04
   -.194E+03 -.194E+03 0.194E+03   0.194E+03 0.194E+03 -.194E+03   -.357E-01 0.225E+00 0.357E-01   0.108E-03 0.291E-03 -.108E-03
   -.187E+03 0.187E+03 0.196E+03   0.188E+03 -.188E+03 -.195E+03   -.177E+00 0.177E+00 -.526E+00   0.396E-04 -.396E-04 -.128E-03
   0.174E+03 0.178E+03 0.190E+03   -.174E+03 -.178E+03 -.190E+03   -.982E-03 0.816E-01 -.309E+00   0.618E-05 0.120E-03 -.202E-03
   0.219E+03 -.219E+03 0.214E+03   -.222E+03 0.222E+03 -.217E+03   0.336E+01 -.336E+01 0.285E+01   -.186E-03 0.186E-03 0.210E-03
   0.178E+03 -.190E+03 -.178E+03   -.178E+03 0.189E+03 0.178E+03   0.704E-01 0.482E+00 -.704E-01   0.219E-04 0.133E-03 -.219E-04
   0.193E+03 0.187E+03 -.194E+03   -.193E+03 -.187E+03 0.194E+03   -.204E+00 0.343E-01 -.736E-01   -.278E-03 0.219E-04 0.115E-03
   -.190E+03 0.178E+03 -.174E+03   0.190E+03 -.178E+03 0.174E+03   0.309E+00 0.816E-01 0.982E-03   0.202E-03 0.120E-03 -.618E-05
   -.187E+03 -.193E+03 -.194E+03   0.187E+03 0.193E+03 0.194E+03   -.343E-01 0.204E+00 -.736E-01   -.219E-04 0.278E-03 0.115E-03
   -.190E+03 -.174E+03 0.178E+03   0.190E+03 0.174E+03 -.178E+03   0.309E+00 0.982E-03 0.816E-01   0.202E-03 -.618E-05 0.120E-03
   0.178E+03 -.178E+03 -.190E+03   -.178E+03 0.178E+03 0.189E+03   0.704E-01 -.704E-01 0.482E+00   0.219E-04 -.219E-04 0.133E-03
   -.194E+03 0.194E+03 -.194E+03   0.194E+03 -.194E+03 0.194E+03   -.357E-01 0.357E-01 0.225E+00   0.108E-03 -.108E-03 0.291E-03
   0.174E+03 0.190E+03 0.178E+03   -.174E+03 -.190E+03 -.178E+03   -.982E-03 -.309E+00 0.816E-01   0.618E-05 -.202E-03 0.120E-03
   -.214E+03 -.219E+03 -.219E+03   0.217E+03 0.222E+03 0.222E+03   -.285E+01 -.336E+01 -.336E+01   -.210E-03 0.186E-03 0.186E-03
   -.196E+03 0.187E+03 0.187E+03   0.195E+03 -.188E+03 -.188E+03   0.526E+00 0.177E+00 0.177E+00   0.128E-03 -.396E-04 -.396E-04
   0.194E+03 0.187E+03 -.193E+03   -.194E+03 -.187E+03 0.193E+03   0.736E-01 0.343E-01 0.204E+00   -.115E-03 0.219E-04 0.278E-03
   0.194E+03 -.193E+03 0.187E+03   -.194E+03 0.193E+03 -.187E+03   0.736E-01 0.204E+00 0.343E-01   -.115E-03 0.278E-03 0.219E-04
 -----------------------------------------------------------------------------------------------
   -.142E+01 0.142E+01 0.142E+01   -.341E-12 0.171E-12 -.199E-12   0.144E+01 -.144E+01 -.144E+01   -.215E-02 0.215E-02 0.215E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00109     -0.00178     -0.00178         0.005297     -0.003666     -0.003666
      2.38244      7.18781      7.18781         0.002402      0.045085      0.045085
      4.80315     -0.00178      4.80027         0.003666     -0.003666     -0.005297
      4.80315      4.80027     -0.00178         0.003666     -0.005297     -0.003666
      7.21628      2.41892      7.18781        -0.045085     -0.002402      0.045085
      7.21628      7.18781      2.41892        -0.045085      0.045085     -0.002402
      1.90329      2.89807      2.89807         0.184499     -0.184499     -0.184499
      1.21371      1.20210      6.02978        -0.016501     -0.032021      0.045409
      8.38045      8.39182      6.02363        -0.010271     -0.013900      0.010271
      3.61207      1.18929      8.42353         0.003863     -0.003863      0.024060
      5.99861      8.40548      8.40548         0.008263     -0.008263     -0.008263
      1.22425      3.57711      8.38252        -0.010976      0.010976     -0.071905
      8.38045      6.02363      8.39182        -0.010271      0.010271     -0.013900
      3.59926      3.58765      6.02978         0.032021      0.016501      0.045409
      6.01227      6.02363      6.02363         0.013900      0.010271      0.010271
      3.61207      8.42353      1.18929         0.003863      0.024060     -0.003863
      3.59926      6.02978      3.58765         0.032021      0.045409      0.016501
      1.21371      6.02978      1.20210        -0.016501      0.045409     -0.032021
      1.22425      8.38252      3.57711        -0.010976     -0.071905      0.010976
      8.37431      3.58765      1.20210        -0.045409      0.016501     -0.032021
      8.37431      1.20210      3.58765        -0.045409     -0.032021      0.016501
      5.98055      1.18929      1.18929        -0.024060     -0.003863     -0.003863
      6.02157      3.57711      3.57711         0.071905      0.010976      0.010976
      1.02339      1.06269      3.77797        -0.082359     -0.016833      0.082359
      6.12707      8.27702      6.14205         0.003738     -0.003738     -0.001509
      3.72356      1.07781      1.07781        -0.037151      0.037151      0.037151
      8.26204      8.27702      8.27702         0.001509     -0.003738     -0.003738
      1.02339      3.77797      1.06269        -0.082359      0.082359     -0.016833
      6.12707      6.14205      8.27702         0.003738     -0.001509     -0.003738
      3.73867      3.77797      3.77797         0.016833      0.082359      0.082359
      8.24020      6.16389      6.16389        -0.000175      0.000175      0.000175
      1.06075      5.86440      8.50966        -0.015280      0.009515     -0.034767
      3.47722      8.27928      3.45605         0.000692      0.030377     -0.026293
      1.06075      8.50966      5.86440        -0.015280     -0.034767      0.009515
      3.47716      6.13931      1.32420         0.004505      0.004387     -0.004505
      3.72800      8.52894      8.52894         0.017250      0.006908      0.006908
      1.36431      6.13740      3.43705         0.030220     -0.107139     -0.030220
      3.71149      5.86826      5.86826         0.027809      0.062599      0.062599
      1.34531      8.27928      1.32414         0.026293      0.030377     -0.000692
      5.87515      1.07336      8.52894        -0.006908     -0.017250      0.006908
      3.47716      1.32420      6.13931         0.004505     -0.004505      0.004387
      8.53969      3.74061      8.50966        -0.009515      0.015280     -0.034767
      1.36431      3.43705      6.13740         0.030220     -0.030220     -0.107139
      8.53583      1.08987      5.86826        -0.062599     -0.027809      0.062599
      1.34531      1.32414      8.27928         0.026293     -0.000692      0.030377
      5.89443      3.74061      5.86440         0.034767      0.015280      0.009515
      3.47722      3.45605      8.27928         0.000692     -0.026293      0.030377
      5.89443      5.86440      3.74061         0.034767      0.009515      0.015280
      8.53583      5.86826      1.08987        -0.062599      0.062599     -0.027809
      5.87515      8.52894      1.07336        -0.006908      0.006908     -0.017250
      8.53969      8.50966      3.74061        -0.009515     -0.034767      0.015280
      8.26669      3.43705      3.43705         0.107139     -0.030220     -0.030220
      8.26478      1.32420      1.32420        -0.004387     -0.004505     -0.004505
      6.12481      1.32414      3.45605        -0.030377     -0.000692     -0.026293
      6.12481      3.45605      1.32414        -0.030377     -0.026293     -0.000692
 -----------------------------------------------------------------------------------
    total drift:                                0.011909     -0.011910     -0.011909


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.56705948 eV

  energy  without entropy=     -299.56705948  energy(sigma->0) =     -299.56705948
 
 d Force = 0.2829084E-01[ 0.194E-01, 0.371E-01]  d Energy = 0.2821234E-01 0.785E-04
 d Force = 0.3968886E+01[ 0.382E+01, 0.412E+01]  d Ewald  = 0.3969049E+01-0.162E-03


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


    POTLOK:  cpu time    0.3114: real time    0.3129


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


  energy of chain is (eV)         0.000000 for this image         0.000000
  tangential force (eV/A)        -0.277740
  left and right image   0.424581  0.418178 A
 TANGENT                                        CHAIN-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00165      0.00147      0.00147         0.000458      0.000408      0.000408
     -0.00113      0.00089      0.00089        -0.000313      0.000248      0.000248
     -0.00147      0.00147     -0.00165        -0.000408      0.000408     -0.000458
     -0.00147     -0.00165      0.00147        -0.000408     -0.000458      0.000408
     -0.00089      0.00113      0.00089        -0.000248      0.000313      0.000248
     -0.00089      0.00089      0.00113        -0.000248      0.000248      0.000313
     -0.57271      0.57271      0.57271        -0.159063      0.159063      0.159063
     -0.00536     -0.01004     -0.00746        -0.001490     -0.002790     -0.002073
      0.00003      0.00036     -0.00003         0.000008      0.000100     -0.000008
      0.01112     -0.01112      0.00716         0.003088     -0.003088      0.001988
      0.00040     -0.00040     -0.00040         0.000112     -0.000112     -0.000112
     -0.00033      0.00033      0.00155        -0.000090      0.000090      0.000430
      0.00003     -0.00003      0.00036         0.000008     -0.000008      0.000100
      0.01004      0.00536     -0.00746         0.002790      0.001490     -0.002073
     -0.00036     -0.00003     -0.00003        -0.000100     -0.000008     -0.000008
      0.01112      0.00716     -0.01112         0.003088      0.001988     -0.003088
      0.01004     -0.00746      0.00536         0.002790     -0.002073      0.001490
     -0.00536     -0.00746     -0.01004        -0.001490     -0.002073     -0.002790
     -0.00033      0.00155      0.00033        -0.000090      0.000430      0.000090
      0.00746      0.00536     -0.01004         0.002073      0.001490     -0.002790
      0.00746     -0.01004      0.00536         0.002073     -0.002790      0.001490
     -0.00716     -0.01112     -0.01112        -0.001988     -0.003088     -0.003088
     -0.00155      0.00033      0.00033        -0.000430      0.000090      0.000090
      0.00754      0.00365     -0.00754         0.002094      0.001015     -0.002094
     -0.00018      0.00018     -0.00186        -0.000051      0.000051     -0.000518
      0.04838     -0.04838     -0.04838         0.013438     -0.013438     -0.013438
      0.00186      0.00018      0.00018         0.000518      0.000051      0.000051
      0.00754     -0.00754      0.00365         0.002094     -0.002094      0.001015
     -0.00018     -0.00186      0.00018        -0.000051     -0.000518      0.000051
     -0.00365     -0.00754     -0.00754        -0.001015     -0.002094     -0.002094
      0.00002     -0.00002     -0.00002         0.000004     -0.000004     -0.000004
     -0.00103     -0.00178      0.00284        -0.000286     -0.000494      0.000790
     -0.00094      0.00125     -0.00167        -0.000262      0.000347     -0.000465
     -0.00103      0.00284     -0.00178        -0.000286      0.000790     -0.000494
     -0.00060     -0.00505      0.00060        -0.000165     -0.001402      0.000165
      0.00368      0.00029      0.00029         0.001023      0.000081      0.000081
      0.00123     -0.04582     -0.00123         0.000340     -0.012726     -0.000340
      0.00288      0.00119      0.00119         0.000800      0.000331      0.000331
      0.00167      0.00125      0.00094         0.000465      0.000347      0.000262
     -0.00029     -0.00368      0.00029        -0.000081     -0.001023      0.000081
     -0.00060      0.00060     -0.00505        -0.000165      0.000165     -0.001402
      0.00178      0.00103      0.00284         0.000494      0.000286      0.000790
      0.00123     -0.00123     -0.04582         0.000340     -0.000340     -0.012726
     -0.00119     -0.00288      0.00119        -0.000331     -0.000800      0.000331
      0.00167      0.00094      0.00125         0.000465      0.000262      0.000347
     -0.00284      0.00103     -0.00178        -0.000790      0.000286     -0.000494
     -0.00094     -0.00167      0.00125        -0.000262     -0.000465      0.000347
     -0.00284     -0.00178      0.00103        -0.000790     -0.000494      0.000286
     -0.00119      0.00119     -0.00288        -0.000331      0.000331     -0.000800
     -0.00029      0.00029     -0.00368        -0.000081      0.000081     -0.001023
      0.00178      0.00284      0.00103         0.000494      0.000790      0.000286
      0.04582     -0.00123     -0.00123         0.012726     -0.000340     -0.000340
      0.00505      0.00060      0.00060         0.001402      0.000165      0.000165
     -0.00125      0.00094     -0.00167        -0.000347      0.000262     -0.000465
     -0.00125     -0.00167      0.00094        -0.000347     -0.000465      0.000262
 -----------------------------------------------------------------------------------
 CHAIN + TOTAL  (eV/Angst)
 ----------------------------------------------
      0.00575     -0.00326     -0.00326
      0.00209      0.04533      0.04533
      0.00326     -0.00326     -0.00575
      0.00326     -0.00575     -0.00326
     -0.04533     -0.00209      0.04533
     -0.04533      0.04533     -0.00209
      0.02544     -0.02544     -0.02544
     -0.01799     -0.03481      0.04334
     -0.01026     -0.01380      0.01026
      0.00695     -0.00695      0.02605
      0.00837     -0.00837     -0.00837
     -0.01107      0.01107     -0.07147
     -0.01026      0.01026     -0.01380
      0.03481      0.01799      0.04334
      0.01380      0.01026      0.01026
      0.00695      0.02605     -0.00695
      0.03481      0.04334      0.01799
     -0.01799      0.04334     -0.03481
     -0.01107     -0.07147      0.01107
     -0.04334      0.01799     -0.03481
     -0.04334     -0.03481      0.01799
     -0.02605     -0.00695     -0.00695
      0.07147      0.01107      0.01107
     -0.08027     -0.01582      0.08027
      0.00369     -0.00369     -0.00203
     -0.02371      0.02371      0.02371
      0.00203     -0.00369     -0.00369
     -0.08027      0.08027     -0.01582
      0.00369     -0.00203     -0.00369
      0.01582      0.08027      0.08027
     -0.00017      0.00017      0.00017
     -0.01557      0.00902     -0.03398
      0.00043      0.03072     -0.02676
     -0.01557     -0.03398      0.00902
      0.00434      0.00299     -0.00434
      0.01827      0.00699      0.00699
      0.03056     -0.11987     -0.03056
      0.02861      0.06293      0.06293
      0.02676      0.03072     -0.00043
     -0.00699     -0.01827      0.00699
      0.00434     -0.00434      0.00299
     -0.00902      0.01557     -0.03398
      0.03056     -0.03056     -0.11987
     -0.06293     -0.02861      0.06293
      0.02676     -0.00043      0.03072
      0.03398      0.01557      0.00902
      0.00043     -0.02676      0.03072
      0.03398      0.00902      0.01557
     -0.06293      0.06293     -0.02861
     -0.00699      0.00699     -0.01827
     -0.00902     -0.03398      0.01557
      0.11987     -0.03056     -0.03056
     -0.00299     -0.00434     -0.00434
     -0.03072     -0.00043     -0.02676
     -0.03072     -0.02676     -0.00043
 ----------------------------------------------
 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   61.3678: real time   61.5874
    FEWALD:  cpu time    0.0015: real time    0.0015

 real space projection operators:
  total allocation   :      16180.05 KBytes
  max/ min on nodes  :       1380.31       1315.86

    ORTHCH:  cpu time    1.9116: real time    1.9235
     LOOP+:  cpu time  364.8233: real time  366.7443


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


    POTLOK:  cpu time    0.3364: real time    0.3392
    SETDIJ:  cpu time    0.0279: real time    0.0280
     EDDAV:  cpu time   25.9016: real time   26.0435
 BZINTS: Fermi energy:  6.993744;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542433
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.6952: real time    0.6982
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time   26.9708: real time   27.1187

 eigenvalue-minimisations  :  7778
 total energy-change (2. order) : 0.1094280E+00  (-0.3228391E+00)
 number of electron     453.0000027 magnetization       0.0000491
 augmentation part      131.9796222 magnetization       0.0000402

 Broyden mixing:
  rms(total) = 0.99714E-01    rms(broyden)= 0.99170E-01
  rms(prec ) = 0.10638E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29595.22224873
  -Hartree energ DENC   =    -22836.23892059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54542134
  PAW double counting   =     63406.99590800   -66250.84177585
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.70199986
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.45763362 eV

  energy without entropy =     -299.45763362  energy(sigma->0) =     -299.45763362


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




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


    POTLOK:  cpu time    0.3336: real time    0.3360
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time   19.7840: real time   19.8942
 BZINTS: Fermi energy:  6.991471;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.543787
       DOS:  cpu time    0.0034: real time    0.0035
    CHARGE:  cpu time    0.6948: real time    0.6983
    MIXING:  cpu time    0.0055: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time   20.8481: real time   20.9644

 eigenvalue-minimisations  :  5616
 total energy-change (2. order) :-0.1252943E+00  (-0.1283899E+00)
 number of electron     453.0000028 magnetization       0.0000438
 augmentation part      132.0079357 magnetization       0.0000369

 Broyden mixing:
  rms(total) = 0.73501E-01    rms(broyden)= 0.73465E-01
  rms(prec ) = 0.94577E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6215
  0.6215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29595.22224873
  -Hartree energ DENC   =    -22835.66880872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.52689178
  PAW double counting   =     63432.26221818   -66275.98098994
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.50597250
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58292787 eV

  energy without entropy =     -299.58292787  energy(sigma->0) =     -299.58292787


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




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


    POTLOK:  cpu time    0.3099: real time    0.3131
    SETDIJ:  cpu time    0.0275: real time    0.0277
     EDDAV:  cpu time   21.7644: real time   21.8890
 BZINTS: Fermi energy:  6.994156;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.537875
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.6886: real time    0.6918
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   22.8000: real time   22.9313

 eigenvalue-minimisations  :  6320
 total energy-change (2. order) :-0.1203487E-01  (-0.9075258E-02)
 number of electron     453.0000027 magnetization       0.0000410
 augmentation part      131.9748334 magnetization       0.0000369

 Broyden mixing:
  rms(total) = 0.16197E+00    rms(broyden)= 0.16189E+00
  rms(prec ) = 0.23463E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4281
  0.7091  0.1472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29595.22224873
  -Hartree energ DENC   =    -22836.57201447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.55488867
  PAW double counting   =     63426.42259857   -66270.32607644
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.45809241
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.59496274 eV

  energy without entropy =     -299.59496274  energy(sigma->0) =     -299.59496274


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




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


    POTLOK:  cpu time    0.2911: real time    0.2929
    SETDIJ:  cpu time    0.0268: real time    0.0270
     EDDAV:  cpu time   21.1786: real time   21.2974
 BZINTS: Fermi energy:  6.993849;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.540603
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6956: real time    0.6989
    MIXING:  cpu time    0.0065: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time   22.2020: real time   22.3259

 eigenvalue-minimisations  :  6096
 total energy-change (2. order) : 0.1364019E-01  (-0.7114978E-02)
 number of electron     453.0000027 magnetization       0.0000391
 augmentation part      131.9706516 magnetization       0.0000342

 Broyden mixing:
  rms(total) = 0.49381E-01    rms(broyden)= 0.49229E-01
  rms(prec ) = 0.64666E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3870
  0.5155  0.5155  0.1298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29595.22224873
  -Hartree energ DENC   =    -22836.58130849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.55560143
  PAW double counting   =     63423.47544705   -66267.39344030
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.42135558
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58132256 eV

  energy without entropy =     -299.58132256  energy(sigma->0) =     -299.58132256


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




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


    POTLOK:  cpu time    0.2963: real time    0.2980
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time   21.5998: real time   21.7188
 BZINTS: Fermi energy:  6.993649;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.544375
       DOS:  cpu time    0.0033: real time    0.0034
    CHARGE:  cpu time    0.6946: real time    0.6978
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time   22.6281: real time   22.7522

 eigenvalue-minimisations  :  6256
 total energy-change (2. order) :-0.3100831E-02  (-0.6043282E-03)
 number of electron     453.0000028 magnetization       0.0000312
 augmentation part      131.9854950 magnetization       0.0000250

 Broyden mixing:
  rms(total) = 0.39289E-01    rms(broyden)= 0.39263E-01
  rms(prec ) = 0.49444E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5857
  1.0238  1.0238  0.1256  0.1697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29595.22224873
  -Hartree energ DENC   =    -22836.17662648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54413956
  PAW double counting   =     63421.08698955   -66264.93311911
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.88954024
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58442339 eV

  energy without entropy =     -299.58442339  energy(sigma->0) =     -299.58442339


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




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


    POTLOK:  cpu time    0.3036: real time    0.3058
    SETDIJ:  cpu time    0.0271: real time    0.0272
     EDDAV:  cpu time   21.7725: real time   21.8921
 BZINTS: Fermi energy:  6.989716;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542071
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.6950: real time    0.6983
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time   22.8094: real time   22.9346

 eigenvalue-minimisations  :  6320
 total energy-change (2. order) : 0.1937847E-02  (-0.1819125E-03)
 number of electron     453.0000027 magnetization       0.0000268
 augmentation part      132.0226684 magnetization       0.0000219

 Broyden mixing:
  rms(total) = 0.25038E-01    rms(broyden)= 0.25030E-01
  rms(prec ) = 0.31527E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6206
  1.1959  1.1959  0.4192  0.1657  0.1262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29595.22224873
  -Hartree energ DENC   =    -22835.17418393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.51671143
  PAW double counting   =     63411.60901575   -66255.27599693
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4363.04176520
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58248554 eV

  energy without entropy =     -299.58248554  energy(sigma->0) =     -299.58248554


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




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


    POTLOK:  cpu time    0.2981: real time    0.3001
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time   21.3272: real time   21.4448
 BZINTS: Fermi energy:  6.993653;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.543156
       DOS:  cpu time    0.0033: real time    0.0033
    CHARGE:  cpu time    0.6879: real time    0.6910
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time   22.3495: real time   22.4724

 eigenvalue-minimisations  :  6144
 total energy-change (2. order) :-0.6992247E-03  (-0.1639123E-03)
 number of electron     453.0000028 magnetization       0.0000199
 augmentation part      131.9854610 magnetization       0.0000156

 Broyden mixing:
  rms(total) = 0.20395E-01    rms(broyden)= 0.20384E-01
  rms(prec ) = 0.27298E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7115
  1.6837  1.3237  0.7543  0.1258  0.1646  0.2172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29595.22224873
  -Hartree energ DENC   =    -22836.22134920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54668856
  PAW double counting   =     63409.28906349   -66253.13692877
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.84439217
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58318476 eV

  energy without entropy =     -299.58318476  energy(sigma->0) =     -299.58318476


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




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


    POTLOK:  cpu time    0.2993: real time    0.3011
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time   21.8143: real time   21.9358
 BZINTS: Fermi energy:  6.995718;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542695
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.6940: real time    0.6976
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time   22.8446: real time   22.9717

 eigenvalue-minimisations  :  6336
 total energy-change (2. order) : 0.5544819E-03  (-0.1245003E-03)
 number of electron     453.0000027 magnetization       0.0000145
 augmentation part      131.9528041 magnetization       0.0000113

 Broyden mixing:
  rms(total) = 0.14946E-01    rms(broyden)= 0.14936E-01
  rms(prec ) = 0.20738E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7270
  2.3573  0.9942  0.9296  0.3259  0.1259  0.1631  0.1930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29595.22224873
  -Hartree energ DENC   =    -22837.03212096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.56973171
  PAW double counting   =     63405.95035382   -66249.94526711
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.90906107
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58263028 eV

  energy without entropy =     -299.58263028  energy(sigma->0) =     -299.58263028


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




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


    POTLOK:  cpu time    0.2855: real time    0.2873
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time   21.3075: real time   21.4292
 BZINTS: Fermi energy:  6.992970;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542606
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.7004: real time    0.7040
    MIXING:  cpu time    0.0086: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time   22.3315: real time   22.4587

 eigenvalue-minimisations  :  6176
 total energy-change (2. order) : 0.6809882E-04  (-0.3957515E-04)
 number of electron     453.0000027 magnetization       0.0000128
 augmentation part      131.9851518 magnetization       0.0000104

 Broyden mixing:
  rms(total) = 0.40264E-02    rms(broyden)= 0.40195E-02
  rms(prec ) = 0.48940E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7098
  2.4106  0.9539  0.7530  0.7530  0.3279  0.1258  0.1635  0.1909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29595.22224873
  -Hartree energ DENC   =    -22836.10838475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54359350
  PAW double counting   =     63401.80778552   -66245.64628269
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.96300709
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58256218 eV

  energy without entropy =     -299.58256218  energy(sigma->0) =     -299.58256218


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




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


    POTLOK:  cpu time    0.2926: real time    0.2943
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time   20.2345: real time   20.3460
 BZINTS: Fermi energy:  6.992896;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542555
       DOS:  cpu time    0.0032: real time    0.0033
    CHARGE:  cpu time    0.6860: real time    0.6890
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time   21.2499: real time   21.3662

 eigenvalue-minimisations  :  5792
 total energy-change (2. order) :-0.6713153E-04  (-0.8722258E-05)
 number of electron     453.0000027 magnetization       0.0000109
 augmentation part      131.9876196 magnetization       0.0000088

 Broyden mixing:
  rms(total) = 0.54387E-02    rms(broyden)= 0.54367E-02
  rms(prec ) = 0.75367E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7003
  2.4380  0.9484  0.9484  0.9590  0.3273  0.1259  0.1632  0.1927  0.1993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29595.22224873
  -Hartree energ DENC   =    -22836.07455134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54285165
  PAW double counting   =     63400.77045080   -66244.59875715
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.00635660
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58262931 eV

  energy without entropy =     -299.58262931  energy(sigma->0) =     -299.58262931


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




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


    POTLOK:  cpu time    0.2830: real time    0.2847
    SETDIJ:  cpu time    0.0269: real time    0.0270
     EDDAV:  cpu time   15.7910: real time   15.8790
 BZINTS: Fermi energy:  6.992896;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542641
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.6948: real time    0.6981
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time   16.8075: real time   16.9007

 eigenvalue-minimisations  :  4128
 total energy-change (2. order) : 0.4914800E-04  (-0.4155371E-05)
 number of electron     453.0000027 magnetization       0.0000071
 augmentation part      131.9877516 magnetization       0.0000055

 Broyden mixing:
  rms(total) = 0.23541E-02    rms(broyden)= 0.23523E-02
  rms(prec ) = 0.26737E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  2.4429  1.3926  1.3926  0.9718  0.7599  0.3313  0.1259  0.1632  0.1917  0.1773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29595.22224873
  -Hartree energ DENC   =    -22836.09015825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54333941
  PAW double counting   =     63399.99546730   -66243.82338911
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.99157285
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58258017 eV

  energy without entropy =     -299.58258017  energy(sigma->0) =     -299.58258017


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




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


    POTLOK:  cpu time    0.3015: real time    0.3032
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time   12.8548: real time   12.9226
 BZINTS: Fermi energy:  6.993060;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542637
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.7075: real time    0.7108
    MIXING:  cpu time    0.0099: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time   13.9038: real time   13.9768

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.2206308E-04  (-0.1277914E-05)
 number of electron     453.0000027 magnetization       0.0000051
 augmentation part      131.9858540 magnetization       0.0000040

 Broyden mixing:
  rms(total) = 0.95648E-03    rms(broyden)= 0.95622E-03
  rms(prec ) = 0.11114E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8765
  2.5369  1.6672  1.6672  0.9561  0.9121  0.9121  0.3324  0.1259  0.1632  0.1918
  0.1773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29595.22224873
  -Hartree energ DENC   =    -22836.14026776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54453480
  PAW double counting   =     63399.80779520   -66243.64403272
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.93432095
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58255810 eV

  energy without entropy =     -299.58255810  energy(sigma->0) =     -299.58255810


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




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


    POTLOK:  cpu time    0.3199: real time    0.3221
    SETDIJ:  cpu time    0.0272: real time    0.0273
     EDDAV:  cpu time   12.2813: real time   12.3504
 BZINTS: Fermi energy:  6.992964;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542614
       DOS:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time   12.6317: real time   12.7031

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.9045732E-05  (-0.5153183E-06)
 number of electron     453.0000027 magnetization       0.0000051
 augmentation part      131.9858540 magnetization       0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29595.22224873
  -Hartree energ DENC   =    -22836.11000536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54346831
  PAW double counting   =     63399.95364615   -66243.78410919
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.96928230
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58254906 eV

  energy without entropy =     -299.58254906  energy(sigma->0) =     -299.58254906


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




 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 -74.4660       2 -74.3487       3 -74.4660       4 -74.4660       5 -74.3487
       6 -74.3487       7 -74.5824       8 -66.6063       9 -66.5614      10 -66.5870
      11 -66.5516      12 -66.4955      13 -66.5614      14 -66.6063      15 -66.5614
      16 -66.5870      17 -66.6063      18 -66.6063      19 -66.4955      20 -66.6063
      21 -66.6063      22 -66.5870      23 -66.4955      24 -85.5920      25 -85.6076
      26 -85.1866      27 -85.6076      28 -85.5920      29 -85.6076      30 -85.5920
      31 -85.0818      32 -85.4137      33 -85.5901      34 -85.4137      35 -85.5496
      36 -85.5483      37 -85.1121      38 -85.4260      39 -85.5901      40 -85.5483
      41 -85.5496      42 -85.4137      43 -85.1121      44 -85.4260      45 -85.5901
      46 -85.4137      47 -85.5901      48 -85.4137      49 -85.4260      50 -85.5483
      51 -85.4137      52 -85.1121      53 -85.5496      54 -85.5901      55 -85.5901
 
 
 
 E-fermi :   6.9930     XC(G=0): -10.6658     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6790      1.00000
      2     -51.6785      1.00000
      3     -51.6785      1.00000
      4     -51.6774      1.00000
      5     -51.6774      1.00000
      6     -51.6769      1.00000
      7     -51.6254      1.00000
      8     -51.6251      1.00000
      9     -51.6251      1.00000
     10     -51.6229      1.00000
     11     -51.6229      1.00000
     12     -51.6226      1.00000
     13     -51.6173      1.00000
     14     -51.6173      1.00000
     15     -51.6163      1.00000
     16     -51.6155      1.00000
     17     -51.6144      1.00000
     18     -51.6123      1.00000
     19     -51.6123      1.00000
     20     -51.6106      1.00000
     21     -51.6106      1.00000
     22     -51.6034      1.00000
     23     -51.6028      1.00000
     24     -51.6028      1.00000
     25     -51.5972      1.00000
     26     -51.5970      1.00000
     27     -51.5970      1.00000
     28     -51.5961      1.00000
     29     -51.5961      1.00000
     30     -51.5959      1.00000
     31     -51.5951      1.00000
     32     -51.5951      1.00000
     33     -51.5937      1.00000
     34     -51.5733      1.00000
     35     -51.5733      1.00000
     36     -51.5700      1.00000
     37     -51.5584      1.00000
     38     -51.5584      1.00000
     39     -51.5583      1.00000
     40     -51.5532      1.00000
     41     -51.5527      1.00000
     42     -51.5527      1.00000
     43     -51.5320      1.00000
     44     -51.5320      1.00000
     45     -51.5320      1.00000
     46     -51.4561      1.00000
     47     -51.4561      1.00000
     48     -51.4561      1.00000
     49      -8.7867      1.00000
     50      -7.9486      1.00000
     51      -7.9274      1.00000
     52      -7.9274      1.00000
     53      -7.8892      1.00000
     54      -7.8892      1.00000
     55      -7.8247      1.00000
     56      -7.1954      1.00000
     57      -6.9607      1.00000
     58      -6.9607      1.00000
     59      -6.9084      1.00000
     60      -6.8524      1.00000
     61      -6.8524      1.00000
     62      -6.7830      1.00000
     63      -6.7830      1.00000
     64      -6.7498      1.00000
     65      -6.7238      1.00000
     66      -6.7238      1.00000
     67      -6.5618      1.00000
     68      -6.5168      1.00000
     69      -6.5168      1.00000
     70      -6.4494      1.00000
     71      -6.3442      1.00000
     72      -6.3442      1.00000
     73      -6.2127      1.00000
     74      -6.2127      1.00000
     75      -6.1763      1.00000
     76      -6.0826      1.00000
     77      -6.0420      1.00000
     78      -5.8459      1.00000
     79      -5.8459      1.00000
     80      -5.7872      1.00000
     81      -1.5939      1.00000
     82      -0.7968      1.00000
     83      -0.3224      1.00000
     84      -0.2390      1.00000
     85      -0.2390      1.00000
     86       0.0113      1.00000
     87       0.0113      1.00000
     88       0.0575      1.00000
     89       0.1405      1.00000
     90       0.1405      1.00000
     91       0.3920      1.00000
     92       0.3920      1.00000
     93       0.4801      1.00000
     94       0.5824      1.00000
     95       0.5824      1.00000
     96       0.7632      1.00000
     97       0.9750      1.00000
     98       0.9750      1.00000
     99       1.0328      1.00000
    100       1.0328      1.00000
    101       1.0391      1.00000
    102       1.1292      1.00000
    103       1.1699      1.00000
    104       1.1699      1.00000
    105       1.4070      1.00000
    106       1.7348      1.00000
    107       1.7348      1.00000
    108       1.8025      1.00000
    109       1.8025      1.00000
    110       1.8153      1.00000
    111       1.8362      1.00000
    112       1.9279      1.00000
    113       1.9279      1.00000
    114       1.9495      1.00000
    115       1.9495      1.00000
    116       1.9553      1.00000
    117       1.9717      1.00000
    118       1.9790      1.00000
    119       1.9790      1.00000
    120       2.0420      1.00000
    121       2.0611      1.00000
    122       2.0611      1.00000
    123       2.0782      1.00000
    124       2.0831      1.00000
    125       2.0831      1.00000
    126       2.1922      1.00000
    127       2.2184      1.00000
    128       2.2798      1.00000
    129       2.2798      1.00000
    130       2.3509      1.00000
    131       2.3509      1.00000
    132       2.4820      1.00000
    133       2.4820      1.00000
    134       2.5260      1.00000
    135       2.5260      1.00000
    136       2.7333      1.00000
    137       2.8618      1.00000
    138       2.8864      1.00000
    139       2.8864      1.00000
    140       2.9280      1.00000
    141       2.9664      1.00000
    142       2.9664      1.00000
    143       2.9948      1.00000
    144       3.0220      1.00000
    145       3.0220      1.00000
    146       3.0266      1.00000
    147       3.0553      1.00000
    148       3.0553      1.00000
    149       3.0778      1.00000
    150       3.0778      1.00000
    151       3.2117      1.00000
    152       3.2271      1.00000
    153       3.2430      1.00000
    154       3.2430      1.00000
    155       3.4495      1.00000
    156       3.4495      1.00000
    157       3.6022      1.00000
    158       3.6181      1.00000
    159       3.8751      1.00000
    160       3.9549      1.00000
    161       3.9549      1.00000
    162       4.0875      1.00000
    163       4.0875      1.00000
    164       4.1791      1.00000
    165       4.2124      1.00000
    166       4.2157      1.00000
    167       4.2157      1.00000
    168       4.4593      1.00000
    169       4.4777      1.00000
    170       4.4777      1.00000
    171       4.7000      1.00000
    172       4.7303      1.00000
    173       4.7303      1.00000
    174       4.7933      1.00000
    175       4.7933      1.00000
    176       4.8650      1.00000
    177       5.1160      1.00000
    178       5.1160      1.00000
    179       5.1574      1.00000
    180       5.1574      1.00000
    181       5.2163      1.00000
    182       5.3012      1.00000
    183       5.3012      1.00000
    184       5.3120      1.00000
    185       5.3445      1.00000
    186       5.5533      1.00000
    187       5.5847      1.00000
    188       5.5847      1.00000
    189       5.6202      1.00000
    190       5.6269      1.00000
    191       5.6269      1.00000
    192       5.6330      1.00000
    193       5.6415      1.00000
    194       5.6492      1.00000
    195       5.6492      1.00000
    196       5.6619      1.00000
    197       5.6619      1.00000
    198       5.6665      1.00000
    199       5.6677      1.00000
    200       5.6677      1.00000
    201       5.7024      1.00000
    202       5.7034      1.00000
    203       5.7034      1.00000
    204       5.7481      1.00000
    205       5.7481      1.00000
    206       5.7692      1.00000
    207       5.7856      1.00000
    208       5.8069      1.00000
    209       5.8069      1.00000
    210       5.8876      1.00000
    211       5.8876      1.00000
    212       5.9581      1.00000
    213       5.9980      1.00000
    214       5.9980      1.00000
    215       6.0742      1.00000
    216       6.1247      1.00000
    217       6.1247      1.00000
    218       6.1636      1.00000
    219       6.2591      1.00000
    220       6.2591      1.00000
    221       6.2748      1.00000
    222       6.3667      1.00000
    223       6.3667      1.00000
    224       6.3706      1.00000
    225       6.5505      1.18096
    226       6.5641      1.19338
    227       6.6037      1.20220
    228       6.6037      1.20148
    229       6.6301      0.84160
    230       6.6301      0.81590
    231       6.6919      0.58257
    232       6.7653      0.36634
    233       6.7653      0.29172
    234       6.9599      0.00709
    235       6.9599      0.00575
    236       6.9697      0.00262
    237       7.9794      0.00000
    238       7.9794      0.00000
    239       7.9898      0.00000
    240       8.0139      0.00000
    241       8.0139      0.00000
    242       8.0755      0.00000
    243       8.1065      0.00000
    244       8.1151      0.00000
    245       8.1151      0.00000
    246       8.1187      0.00000
    247       8.1795      0.00000
    248       8.1795      0.00000
    249       8.2180      0.00000
    250       8.2180      0.00000
    251       8.2285      0.00000
    252       8.4096      0.00000
    253       8.4096      0.00000
    254       8.4608      0.00000
    255       8.4608      0.00000
    256       8.4743      0.00000
    257       8.6988      0.00000
    258       8.9255      0.00000
    259       9.2345      0.00000
    260       9.2345      0.00000
    261       9.7692      0.00000
    262      10.7215      0.00000
    263      10.8582      0.00000
    264      10.8582      0.00000
    265      10.8981      0.00000
    266      11.0485      0.00000
    267      11.0485      0.00000
    268      11.2351      0.00000
    269      11.2351      0.00000
    270      11.3518      0.00000
    271      11.4520      0.00000
    272      11.4520      0.00000
    273      11.6971      0.00000
    274      11.6971      0.00000
    275      11.7626      0.00000
    276      11.8897      0.00000
    277      12.0112      0.00000
    278      12.1237      0.00000
    279      12.1237      0.00000
    280      12.3860      0.00000
    281      12.3979      0.00000
    282      12.3979      0.00000
    283      12.5229      0.00000
    284      12.6254      0.00000
    285      12.6254      0.00000
    286      12.7142      0.00000
    287      12.8035      0.00000
    288      12.8035      0.00000
    289      12.8765      0.00000
    290      12.9783      0.00000
    291      12.9783      0.00000
    292      13.0194      0.00000
    293      13.0194      0.00000
    294      13.0489      0.00000
    295      13.0681      0.00000
    296      13.0740      0.00000
    297      13.0740      0.00000
    298      13.1658      0.00000
    299      13.1658      0.00000
    300      13.2801      0.00000
    301      13.2801      0.00000
    302      13.3687      0.00000
    303      13.6032      0.00000
    304      13.6032      0.00000
    305      13.6587      0.00000
    306      13.7302      0.00000
    307      13.9149      0.00000
    308      13.9149      0.00000
    309      13.9843      0.00000
    310      13.9843      0.00000
    311      14.6671      0.00000
    312      14.6671      0.00000
    313      14.7342      0.00000
    314      14.7342      0.00000
    315      14.8485      0.00000
    316      14.8897      0.00000
    317      14.9208      0.00000
    318      14.9289      0.00000
    319      14.9289      0.00000
    320      15.0208      0.00000
    321      15.1907      0.00000
    322      15.2225      0.00000
    323      15.2225      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6790      1.00000
      2     -51.6786      1.00000
      3     -51.6785      1.00000
      4     -51.6774      1.00000
      5     -51.6774      1.00000
      6     -51.6770      1.00000
      7     -51.6254      1.00000
      8     -51.6252      1.00000
      9     -51.6251      1.00000
     10     -51.6229      1.00000
     11     -51.6229      1.00000
     12     -51.6226      1.00000
     13     -51.6173      1.00000
     14     -51.6173      1.00000
     15     -51.6163      1.00000
     16     -51.6155      1.00000
     17     -51.6143      1.00000
     18     -51.6123      1.00000
     19     -51.6123      1.00000
     20     -51.6106      1.00000
     21     -51.6106      1.00000
     22     -51.6034      1.00000
     23     -51.6028      1.00000
     24     -51.6028      1.00000
     25     -51.5972      1.00000
     26     -51.5970      1.00000
     27     -51.5970      1.00000
     28     -51.5961      1.00000
     29     -51.5961      1.00000
     30     -51.5959      1.00000
     31     -51.5951      1.00000
     32     -51.5951      1.00000
     33     -51.5937      1.00000
     34     -51.5733      1.00000
     35     -51.5733      1.00000
     36     -51.5700      1.00000
     37     -51.5584      1.00000
     38     -51.5584      1.00000
     39     -51.5584      1.00000
     40     -51.5532      1.00000
     41     -51.5527      1.00000
     42     -51.5527      1.00000
     43     -51.5320      1.00000
     44     -51.5320      1.00000
     45     -51.5320      1.00000
     46     -51.4561      1.00000
     47     -51.4561      1.00000
     48     -51.4561      1.00000
     49      -8.5589      1.00000
     50      -8.5189      1.00000
     51      -7.8941      1.00000
     52      -7.8922      1.00000
     53      -7.8577      1.00000
     54      -7.8501      1.00000
     55      -7.3817      1.00000
     56      -7.2975      1.00000
     57      -7.1738      1.00000
     58      -7.0949      1.00000
     59      -7.0780      1.00000
     60      -6.9465      1.00000
     61      -6.7509      1.00000
     62      -6.7232      1.00000
     63      -6.6894      1.00000
     64      -6.6496      1.00000
     65      -6.6382      1.00000
     66      -6.6083      1.00000
     67      -6.5644      1.00000
     68      -6.4668      1.00000
     69      -6.4513      1.00000
     70      -6.3851      1.00000
     71      -6.3482      1.00000
     72      -6.3464      1.00000
     73      -6.3034      1.00000
     74      -6.2997      1.00000
     75      -6.2586      1.00000
     76      -6.0467      1.00000
     77      -5.9417      1.00000
     78      -5.9137      1.00000
     79      -5.8661      1.00000
     80      -5.8321      1.00000
     81      -1.0577      1.00000
     82      -1.0144      1.00000
     83      -0.5562      1.00000
     84      -0.3994      1.00000
     85      -0.0114      1.00000
     86       0.0144      1.00000
     87       0.0983      1.00000
     88       0.1736      1.00000
     89       0.2076      1.00000
     90       0.2097      1.00000
     91       0.2458      1.00000
     92       0.2586      1.00000
     93       0.2965      1.00000
     94       0.3175      1.00000
     95       0.5156      1.00000
     96       0.5893      1.00000
     97       0.6140      1.00000
     98       0.9729      1.00000
     99       1.1073      1.00000
    100       1.1765      1.00000
    101       1.2122      1.00000
    102       1.2149      1.00000
    103       1.2932      1.00000
    104       1.3705      1.00000
    105       1.3944      1.00000
    106       1.4586      1.00000
    107       1.4718      1.00000
    108       1.5014      1.00000
    109       1.5337      1.00000
    110       1.5347      1.00000
    111       1.7375      1.00000
    112       1.8017      1.00000
    113       1.8031      1.00000
    114       1.8048      1.00000
    115       1.8176      1.00000
    116       1.8516      1.00000
    117       1.8760      1.00000
    118       1.8857      1.00000
    119       1.9007      1.00000
    120       2.1231      1.00000
    121       2.2742      1.00000
    122       2.3109      1.00000
    123       2.3301      1.00000
    124       2.3395      1.00000
    125       2.3611      1.00000
    126       2.4497      1.00000
    127       2.4539      1.00000
    128       2.4983      1.00000
    129       2.5457      1.00000
    130       2.5548      1.00000
    131       2.5863      1.00000
    132       2.6016      1.00000
    133       2.6094      1.00000
    134       2.6124      1.00000
    135       2.6558      1.00000
    136       2.6637      1.00000
    137       2.7052      1.00000
    138       2.7618      1.00000
    139       2.8355      1.00000
    140       2.8699      1.00000
    141       2.9205      1.00000
    142       2.9632      1.00000
    143       2.9887      1.00000
    144       3.0290      1.00000
    145       3.0495      1.00000
    146       3.0912      1.00000
    147       3.0999      1.00000
    148       3.1460      1.00000
    149       3.1964      1.00000
    150       3.1969      1.00000
    151       3.2437      1.00000
    152       3.3074      1.00000
    153       3.3971      1.00000
    154       3.4248      1.00000
    155       3.4617      1.00000
    156       3.4789      1.00000
    157       3.5562      1.00000
    158       3.7415      1.00000
    159       3.8746      1.00000
    160       3.9041      1.00000
    161       3.9699      1.00000
    162       4.0104      1.00000
    163       4.0439      1.00000
    164       4.0681      1.00000
    165       4.1277      1.00000
    166       4.1342      1.00000
    167       4.1443      1.00000
    168       4.1672      1.00000
    169       4.2870      1.00000
    170       4.2877      1.00000
    171       4.3220      1.00000
    172       4.3645      1.00000
    173       4.7652      1.00000
    174       4.7815      1.00000
    175       4.8948      1.00000
    176       4.9269      1.00000
    177       5.1075      1.00000
    178       5.1411      1.00000
    179       5.2785      1.00000
    180       5.3247      1.00000
    181       5.3320      1.00000
    182       5.3645      1.00000
    183       5.3693      1.00000
    184       5.3950      1.00000
    185       5.4446      1.00000
    186       5.4560      1.00000
    187       5.4881      1.00000
    188       5.5075      1.00000
    189       5.5328      1.00000
    190       5.5432      1.00000
    191       5.5690      1.00000
    192       5.5856      1.00000
    193       5.5963      1.00000
    194       5.6078      1.00000
    195       5.6237      1.00000
    196       5.6442      1.00000
    197       5.6453      1.00000
    198       5.6585      1.00000
    199       5.6588      1.00000
    200       5.6731      1.00000
    201       5.6838      1.00000
    202       5.6939      1.00000
    203       5.7014      1.00000
    204       5.7130      1.00000
    205       5.7348      1.00000
    206       5.7545      1.00000
    207       5.7734      1.00000
    208       5.7751      1.00000
    209       5.7985      1.00000
    210       5.8091      1.00000
    211       5.8346      1.00000
    212       5.9257      1.00000
    213       5.9533      1.00000
    214       5.9850      1.00000
    215       6.0003      1.00000
    216       6.0819      1.00000
    217       6.1314      1.00000
    218       6.1525      1.00000
    219       6.1817      1.00000
    220       6.1940      1.00000
    221       6.2362      1.00000
    222       6.3003      1.00000
    223       6.3306      1.00000
    224       6.3742      1.00000
    225       6.7604      1.04473
    226       6.7780      0.95745
    227       6.8171      0.87670
    228       6.9299      0.49417
    229       7.1490      0.05226
    230       7.1629      0.04481
    231       7.1814      0.02857
    232       7.2219      0.00817
    233       7.3081     -0.00300
    234       7.3212     -0.00034
    235       7.3797     -0.00043
    236       7.3908     -0.00021
    237       7.4542      0.00000
    238       7.4969      0.00000
    239       7.5581      0.00000
    240       7.5835      0.00000
    241       7.6346      0.00000
    242       7.6487      0.00000
    243       7.6557      0.00000
    244       7.7229      0.00000
    245       7.9384      0.00000
    246       7.9436      0.00000
    247       7.9501      0.00000
    248       8.0244      0.00000
    249       8.0721      0.00000
    250       8.1275      0.00000
    251       8.1733      0.00000
    252       8.2108      0.00000
    253       8.2499      0.00000
    254       8.2559      0.00000
    255       8.3271      0.00000
    256       8.4073      0.00000
    257       9.4517      0.00000
    258       9.6321      0.00000
    259       9.9392      0.00000
    260      10.0396      0.00000
    261      10.1484      0.00000
    262      10.3125      0.00000
    263      10.3394      0.00000
    264      10.4557      0.00000
    265      10.4784      0.00000
    266      10.6838      0.00000
    267      11.0622      0.00000
    268      11.2053      0.00000
    269      11.2080      0.00000
    270      11.2742      0.00000
    271      11.4850      0.00000
    272      11.5961      0.00000
    273      11.6441      0.00000
    274      11.6534      0.00000
    275      11.7841      0.00000
    276      11.8924      0.00000
    277      11.9420      0.00000
    278      12.1110      0.00000
    279      12.1616      0.00000
    280      12.2240      0.00000
    281      12.4728      0.00000
    282      12.5319      0.00000
    283      12.6582      0.00000
    284      12.7695      0.00000
    285      12.8113      0.00000
    286      12.8304      0.00000
    287      12.8496      0.00000
    288      12.8777      0.00000
    289      12.9037      0.00000
    290      12.9176      0.00000
    291      12.9759      0.00000
    292      13.0178      0.00000
    293      13.0822      0.00000
    294      13.0829      0.00000
    295      13.1322      0.00000
    296      13.2720      0.00000
    297      13.2770      0.00000
    298      13.3110      0.00000
    299      13.3291      0.00000
    300      13.3886      0.00000
    301      13.4431      0.00000
    302      13.5171      0.00000
    303      13.5699      0.00000
    304      13.6333      0.00000
    305      13.6452      0.00000
    306      13.8291      0.00000
    307      13.8325      0.00000
    308      13.9158      0.00000
    309      13.9565      0.00000
    310      13.9987      0.00000
    311      14.0130      0.00000
    312      14.1039      0.00000
    313      14.2142      0.00000
    314      14.2522      0.00000
    315      14.3085      0.00000
    316      14.3685      0.00000
    317      14.3958      0.00000
    318      14.4002      0.00000
    319      14.6233      0.00000
    320      14.6515      0.00000
    321      14.7335      0.00000
    322      14.8179      0.00000
    323      14.8886      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6790      1.00000
      2     -51.6786      1.00000
      3     -51.6786      1.00000
      4     -51.6774      1.00000
      5     -51.6774      1.00000
      6     -51.6770      1.00000
      7     -51.6254      1.00000
      8     -51.6252      1.00000
      9     -51.6251      1.00000
     10     -51.6229      1.00000
     11     -51.6229      1.00000
     12     -51.6226      1.00000
     13     -51.6173      1.00000
     14     -51.6173      1.00000
     15     -51.6163      1.00000
     16     -51.6155      1.00000
     17     -51.6143      1.00000
     18     -51.6123      1.00000
     19     -51.6123      1.00000
     20     -51.6106      1.00000
     21     -51.6106      1.00000
     22     -51.6034      1.00000
     23     -51.6028      1.00000
     24     -51.6028      1.00000
     25     -51.5972      1.00000
     26     -51.5970      1.00000
     27     -51.5970      1.00000
     28     -51.5961      1.00000
     29     -51.5961      1.00000
     30     -51.5959      1.00000
     31     -51.5951      1.00000
     32     -51.5951      1.00000
     33     -51.5937      1.00000
     34     -51.5733      1.00000
     35     -51.5733      1.00000
     36     -51.5700      1.00000
     37     -51.5584      1.00000
     38     -51.5584      1.00000
     39     -51.5583      1.00000
     40     -51.5532      1.00000
     41     -51.5527      1.00000
     42     -51.5527      1.00000
     43     -51.5320      1.00000
     44     -51.5320      1.00000
     45     -51.5320      1.00000
     46     -51.4561      1.00000
     47     -51.4561      1.00000
     48     -51.4561      1.00000
     49      -8.3649      1.00000
     50      -8.3335      1.00000
     51      -8.3225      1.00000
     52      -8.2846      1.00000
     53      -7.6020      1.00000
     54      -7.5530      1.00000
     55      -7.5286      1.00000
     56      -7.4450      1.00000
     57      -7.1139      1.00000
     58      -7.1030      1.00000
     59      -7.0633      1.00000
     60      -6.9117      1.00000
     61      -6.6743      1.00000
     62      -6.6599      1.00000
     63      -6.6140      1.00000
     64      -6.5981      1.00000
     65      -6.5837      1.00000
     66      -6.5641      1.00000
     67      -6.5326      1.00000
     68      -6.5296      1.00000
     69      -6.4694      1.00000
     70      -6.4298      1.00000
     71      -6.4201      1.00000
     72      -6.3720      1.00000
     73      -6.3585      1.00000
     74      -6.2861      1.00000
     75      -6.2609      1.00000
     76      -6.0389      1.00000
     77      -5.9533      1.00000
     78      -5.9216      1.00000
     79      -5.8825      1.00000
     80      -5.8474      1.00000
     81      -0.8192      1.00000
     82      -0.7383      1.00000
     83      -0.6762      1.00000
     84      -0.5586      1.00000
     85      -0.3465      1.00000
     86      -0.2997      1.00000
     87      -0.2249      1.00000
     88       0.2239      1.00000
     89       0.3047      1.00000
     90       0.3340      1.00000
     91       0.3605      1.00000
     92       0.4727      1.00000
     93       0.6330      1.00000
     94       0.6510      1.00000
     95       0.6831      1.00000
     96       0.7142      1.00000
     97       0.8185      1.00000
     98       0.9062      1.00000
     99       0.9166      1.00000
    100       0.9717      1.00000
    101       1.1359      1.00000
    102       1.1397      1.00000
    103       1.1476      1.00000
    104       1.1760      1.00000
    105       1.2162      1.00000
    106       1.2335      1.00000
    107       1.2594      1.00000
    108       1.2652      1.00000
    109       1.3229      1.00000
    110       1.3763      1.00000
    111       1.4499      1.00000
    112       1.5775      1.00000
    113       1.8737      1.00000
    114       1.9442      1.00000
    115       1.9684      1.00000
    116       1.9910      1.00000
    117       1.9962      1.00000
    118       2.0255      1.00000
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    120       2.1426      1.00000
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    122       2.2932      1.00000
    123       2.3271      1.00000
    124       2.4715      1.00000
    125       2.4926      1.00000
    126       2.5314      1.00000
    127       2.5510      1.00000
    128       2.5726      1.00000
    129       2.6161      1.00000
    130       2.6259      1.00000
    131       2.6821      1.00000
    132       2.7057      1.00000
    133       2.7202      1.00000
    134       2.7243      1.00000
    135       2.7357      1.00000
    136       2.7394      1.00000
    137       2.7773      1.00000
    138       2.7868      1.00000
    139       2.7970      1.00000
    140       2.8067      1.00000
    141       2.8214      1.00000
    142       2.8655      1.00000
    143       2.9029      1.00000
    144       2.9053      1.00000
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    146       3.0271      1.00000
    147       3.0525      1.00000
    148       3.0601      1.00000
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    150       3.1518      1.00000
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    154       3.4028      1.00000
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    162       4.0200      1.00000
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    174       4.8972      1.00000
    175       4.9197      1.00000
    176       4.9309      1.00000
    177       5.1995      1.00000
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    180       5.2473      1.00000
    181       5.2768      1.00000
    182       5.3248      1.00000
    183       5.3737      1.00000
    184       5.4072      1.00000
    185       5.4354      1.00000
    186       5.4579      1.00000
    187       5.4586      1.00000
    188       5.4739      1.00000
    189       5.5421      1.00000
    190       5.5578      1.00000
    191       5.5788      1.00000
    192       5.5999      1.00000
    193       5.6081      1.00000
    194       5.6092      1.00000
    195       5.6459      1.00000
    196       5.6511      1.00000
    197       5.6519      1.00000
    198       5.6545      1.00000
    199       5.6629      1.00000
    200       5.6742      1.00000
    201       5.6765      1.00000
    202       5.6834      1.00000
    203       5.6974      1.00000
    204       5.7115      1.00000
    205       5.7121      1.00000
    206       5.7229      1.00000
    207       5.7300      1.00000
    208       5.7305      1.00000
    209       5.7802      1.00000
    210       5.8525      1.00000
    211       5.9022      1.00000
    212       5.9186      1.00000
    213       5.9244      1.00000
    214       5.9419      1.00000
    215       5.9442      1.00000
    216       5.9872      1.00000
    217       5.9931      1.00000
    218       5.9957      1.00000
    219       6.0305      1.00000
    220       6.0481      1.00000
    221       6.2169      1.00000
    222       6.2217      1.00000
    223       6.2814      1.00000
    224       6.3716      1.00000
    225       7.1265      0.30754
    226       7.1811      0.16986
    227       7.1998      0.08721
    228       7.2391     -0.03484
    229       7.2746     -0.00803
    230       7.2757     -0.00642
    231       7.3920     -0.02835
    232       7.4068     -0.02201
    233       7.4237     -0.01431
    234       7.4740     -0.00103
    235       7.4967     -0.00075
    236       7.5069     -0.00036
    237       7.5506      0.00000
    238       7.6022      0.00000
    239       7.6141      0.00000
    240       7.6244      0.00000
    241       7.6653      0.00000
    242       7.6696      0.00000
    243       7.7056      0.00000
    244       7.7101      0.00000
    245       7.7219      0.00000
    246       7.7411      0.00000
    247       7.7468      0.00000
    248       7.7701      0.00000
    249       7.8067      0.00000
    250       7.8650      0.00000
    251       7.8768      0.00000
    252       7.9897      0.00000
    253       8.0809      0.00000
    254       8.1325      0.00000
    255       8.2422      0.00000
    256       8.2705      0.00000
    257       9.6769      0.00000
    258      10.0178      0.00000
    259      10.0661      0.00000
    260      10.0994      0.00000
    261      10.1860      0.00000
    262      10.3492      0.00000
    263      10.4171      0.00000
    264      10.5673      0.00000
    265      10.5955      0.00000
    266      10.6315      0.00000
    267      10.7394      0.00000
    268      10.8617      0.00000
    269      10.9281      0.00000
    270      10.9372      0.00000
    271      11.0519      0.00000
    272      11.1380      0.00000
    273      11.1952      0.00000
    274      11.4350      0.00000
    275      11.4533      0.00000
    276      11.7774      0.00000
    277      11.9809      0.00000
    278      12.0479      0.00000
    279      12.0905      0.00000
    280      12.1843      0.00000
    281      12.3146      0.00000
    282      12.4314      0.00000
    283      12.4584      0.00000
    284      12.6081      0.00000
    285      12.7697      0.00000
    286      12.8113      0.00000
    287      12.8238      0.00000
    288      12.8670      0.00000
    289      12.8783      0.00000
    290      12.9937      0.00000
    291      13.0028      0.00000
    292      13.0994      0.00000
    293      13.1419      0.00000
    294      13.1657      0.00000
    295      13.2933      0.00000
    296      13.2966      0.00000
    297      13.3503      0.00000
    298      13.3922      0.00000
    299      13.3959      0.00000
    300      13.4475      0.00000
    301      13.4480      0.00000
    302      13.5418      0.00000
    303      13.5629      0.00000
    304      13.6044      0.00000
    305      13.6545      0.00000
    306      13.7080      0.00000
    307      13.7482      0.00000
    308      13.8193      0.00000
    309      13.8374      0.00000
    310      13.8551      0.00000
    311      13.9454      0.00000
    312      14.0302      0.00000
    313      14.2825      0.00000
    314      14.3417      0.00000
    315      14.4062      0.00000
    316      14.5542      0.00000
    317      14.5719      0.00000
    318      14.6137      0.00000
    319      14.8134      0.00000
    320      14.8896      0.00000
    321      14.9911      0.00000
    322      15.0323      0.00000
    323      15.0920      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6790      1.00000
      2     -51.6786      1.00000
      3     -51.6786      1.00000
      4     -51.6774      1.00000
      5     -51.6774      1.00000
      6     -51.6770      1.00000
      7     -51.6254      1.00000
      8     -51.6252      1.00000
      9     -51.6252      1.00000
     10     -51.6229      1.00000
     11     -51.6229      1.00000
     12     -51.6226      1.00000
     13     -51.6173      1.00000
     14     -51.6173      1.00000
     15     -51.6163      1.00000
     16     -51.6155      1.00000
     17     -51.6144      1.00000
     18     -51.6123      1.00000
     19     -51.6123      1.00000
     20     -51.6106      1.00000
     21     -51.6106      1.00000
     22     -51.6034      1.00000
     23     -51.6028      1.00000
     24     -51.6028      1.00000
     25     -51.5972      1.00000
     26     -51.5970      1.00000
     27     -51.5970      1.00000
     28     -51.5961      1.00000
     29     -51.5961      1.00000
     30     -51.5959      1.00000
     31     -51.5951      1.00000
     32     -51.5951      1.00000
     33     -51.5937      1.00000
     34     -51.5733      1.00000
     35     -51.5733      1.00000
     36     -51.5700      1.00000
     37     -51.5584      1.00000
     38     -51.5584      1.00000
     39     -51.5584      1.00000
     40     -51.5532      1.00000
     41     -51.5527      1.00000
     42     -51.5527      1.00000
     43     -51.5320      1.00000
     44     -51.5320      1.00000
     45     -51.5320      1.00000
     46     -51.4561      1.00000
     47     -51.4561      1.00000
     48     -51.4561      1.00000
     49      -8.2865      1.00000
     50      -8.2609      1.00000
     51      -8.2609      1.00000
     52      -8.2531      1.00000
     53      -7.8090      1.00000
     54      -7.7924      1.00000
     55      -7.7924      1.00000
     56      -7.5480      1.00000
     57      -6.8686      1.00000
     58      -6.8686      1.00000
     59      -6.7958      1.00000
     60      -6.7709      1.00000
     61      -6.6233      1.00000
     62      -6.6233      1.00000
     63      -6.5727      1.00000
     64      -6.5672      1.00000
     65      -6.5672      1.00000
     66      -6.5605      1.00000
     67      -6.5605      1.00000
     68      -6.5288      1.00000
     69      -6.4970      1.00000
     70      -6.4970      1.00000
     71      -6.4308      1.00000
     72      -6.4308      1.00000
     73      -6.3762      1.00000
     74      -6.3762      1.00000
     75      -6.3516      1.00000
     76      -6.0824      1.00000
     77      -5.9390      1.00000
     78      -5.9390      1.00000
     79      -5.9034      1.00000
     80      -5.8899      1.00000
     81      -0.7697      1.00000
     82      -0.6458      1.00000
     83      -0.6458      1.00000
     84      -0.4865      1.00000
     85      -0.4063      1.00000
     86      -0.4063      1.00000
     87      -0.2921      1.00000
     88       0.3738      1.00000
     89       0.3842      1.00000
     90       0.3842      1.00000
     91       0.4523      1.00000
     92       0.4861      1.00000
     93       0.4861      1.00000
     94       0.5270      1.00000
     95       0.5570      1.00000
     96       0.5570      1.00000
     97       0.9132      1.00000
     98       0.9469      1.00000
     99       0.9469      1.00000
    100       0.9968      1.00000
    101       1.0066      1.00000
    102       1.0066      1.00000
    103       1.0445      1.00000
    104       1.0445      1.00000
    105       1.1544      1.00000
    106       1.1544      1.00000
    107       1.3329      1.00000
    108       1.4588      1.00000
    109       1.6656      1.00000
    110       1.6656      1.00000
    111       1.7969      1.00000
    112       1.8530      1.00000
    113       1.8957      1.00000
    114       1.9067      1.00000
    115       1.9067      1.00000
    116       1.9201      1.00000
    117       1.9201      1.00000
    118       1.9905      1.00000
    119       1.9905      1.00000
    120       2.0001      1.00000
    121       2.3540      1.00000
    122       2.3540      1.00000
    123       2.3631      1.00000
    124       2.4149      1.00000
    125       2.4212      1.00000
    126       2.4212      1.00000
    127       2.5194      1.00000
    128       2.5209      1.00000
    129       2.5252      1.00000
    130       2.5252      1.00000
    131       2.5677      1.00000
    132       2.5677      1.00000
    133       2.6003      1.00000
    134       2.6003      1.00000
    135       2.6299      1.00000
    136       2.6304      1.00000
    137       2.6304      1.00000
    138       2.7202      1.00000
    139       2.7202      1.00000
    140       2.7393      1.00000
    141       2.7843      1.00000
    142       2.8649      1.00000
    143       2.8979      1.00000
    144       2.8979      1.00000
    145       2.9409      1.00000
    146       2.9409      1.00000
    147       3.0241      1.00000
    148       3.0241      1.00000
    149       3.0579      1.00000
    150       3.0583      1.00000
    151       3.0583      1.00000
    152       3.1113      1.00000
    153       3.4105      1.00000
    154       3.4105      1.00000
    155       3.4990      1.00000
    156       3.6158      1.00000
    157       3.7312      1.00000
    158       3.7312      1.00000
    159       3.7691      1.00000
    160       3.8193      1.00000
    161       3.8193      1.00000
    162       4.0675      1.00000
    163       4.0675      1.00000
    164       4.2363      1.00000
    165       4.4642      1.00000
    166       4.5648      1.00000
    167       4.5927      1.00000
    168       4.5927      1.00000
    169       4.8515      1.00000
    170       4.8617      1.00000
    171       4.8617      1.00000
    172       4.9398      1.00000
    173       4.9398      1.00000
    174       4.9749      1.00000
    175       4.9749      1.00000
    176       4.9794      1.00000
    177       5.1639      1.00000
    178       5.1639      1.00000
    179       5.1717      1.00000
    180       5.2144      1.00000
    181       5.2144      1.00000
    182       5.2257      1.00000
    183       5.2264      1.00000
    184       5.2264      1.00000
    185       5.3278      1.00000
    186       5.3278      1.00000
    187       5.3710      1.00000
    188       5.4366      1.00000
    189       5.5218      1.00000
    190       5.5300      1.00000
    191       5.5300      1.00000
    192       5.5551      1.00000
    193       5.5737      1.00000
    194       5.5737      1.00000
    195       5.6220      1.00000
    196       5.6240      1.00000
    197       5.6240      1.00000
    198       5.6351      1.00000
    199       5.6351      1.00000
    200       5.6388      1.00000
    201       5.6574      1.00000
    202       5.6654      1.00000
    203       5.6654      1.00000
    204       5.6737      1.00000
    205       5.7598      1.00000
    206       5.7598      1.00000
    207       5.7853      1.00000
    208       5.7853      1.00000
    209       5.7905      1.00000
    210       5.8742      1.00000
    211       5.9064      1.00000
    212       5.9230      1.00000
    213       5.9230      1.00000
    214       5.9476      1.00000
    215       5.9476      1.00000
    216       5.9481      1.00000
    217       5.9848      1.00000
    218       5.9848      1.00000
    219       6.0141      1.00000
    220       6.0141      1.00000
    221       6.0500      1.00000
    222       6.0500      1.00000
    223       6.0686      1.00000
    224       6.0971      1.00000
    225       7.1023      0.28485
    226       7.1262      0.20783
    227       7.1262      0.16696
    228       7.3277     -0.06865
    229       7.3682     -0.03652
    230       7.3718     -0.03523
    231       7.3718     -0.02368
    232       7.4090     -0.02328
    233       7.4090     -0.01560
    234       7.4832     -0.00116
    235       7.4832     -0.00084
    236       7.5219     -0.00045
    237       7.5219      0.00000
    238       7.5615      0.00000
    239       7.6005      0.00000
    240       7.6005      0.00000
    241       7.6056      0.00000
    242       7.7468      0.00000
    243       7.7468      0.00000
    244       7.7637      0.00000
    245       7.8669      0.00000
    246       7.9053      0.00000
    247       7.9053      0.00000
    248       7.9799      0.00000
    249       8.1381      0.00000
    250       8.1381      0.00000
    251       8.1421      0.00000
    252       8.1858      0.00000
    253       8.1858      0.00000
    254       8.3340      0.00000
    255       8.3520      0.00000
    256       8.3520      0.00000
    257       9.1465      0.00000
    258       9.6071      0.00000
    259       9.6071      0.00000
    260       9.6243      0.00000
    261       9.9173      0.00000
    262      10.2496      0.00000
    263      10.2496      0.00000
    264      10.2881      0.00000
    265      10.2916      0.00000
    266      10.3213      0.00000
    267      10.3213      0.00000
    268      10.6640      0.00000
    269      10.6640      0.00000
    270      10.9517      0.00000
    271      10.9517      0.00000
    272      11.0722      0.00000
    273      11.4628      0.00000
    274      11.4628      0.00000
    275      11.4912      0.00000
    276      11.7347      0.00000
    277      11.7347      0.00000
    278      11.7912      0.00000
    279      11.7944      0.00000
    280      11.9740      0.00000
    281      11.9781      0.00000
    282      11.9781      0.00000
    283      12.0682      0.00000
    284      12.0682      0.00000
    285      12.1719      0.00000
    286      12.4480      0.00000
    287      12.4561      0.00000
    288      12.4561      0.00000
    289      12.7036      0.00000
    290      12.8387      0.00000
    291      12.8387      0.00000
    292      13.3612      0.00000
    293      13.3612      0.00000
    294      13.4329      0.00000
    295      13.5069      0.00000
    296      13.5389      0.00000
    297      13.5389      0.00000
    298      13.5585      0.00000
    299      13.6513      0.00000
    300      13.6513      0.00000
    301      13.6622      0.00000
    302      13.8444      0.00000
    303      13.8444      0.00000
    304      13.9035      0.00000
    305      13.9035      0.00000
    306      14.1020      0.00000
    307      14.2557      0.00000
    308      14.2557      0.00000
    309      14.5457      0.00000
    310      14.5457      0.00000
    311      14.6423      0.00000
    312      14.6601      0.00000
    313      14.7098      0.00000
    314      14.7098      0.00000
    315      14.8122      0.00000
    316      14.8485      0.00000
    317      14.8489      0.00000
    318      14.8489      0.00000
    319      15.0625      0.00000
    320      15.0625      0.00000
    321      15.0736      0.00000
    322      15.1011      0.00000
    323      15.1763      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6790      1.00000
      2     -51.6785      1.00000
      3     -51.6785      1.00000
      4     -51.6774      1.00000
      5     -51.6774      1.00000
      6     -51.6769      1.00000
      7     -51.6254      1.00000
      8     -51.6251      1.00000
      9     -51.6251      1.00000
     10     -51.6228      1.00000
     11     -51.6228      1.00000
     12     -51.6226      1.00000
     13     -51.6173      1.00000
     14     -51.6173      1.00000
     15     -51.6163      1.00000
     16     -51.6155      1.00000
     17     -51.6144      1.00000
     18     -51.6123      1.00000
     19     -51.6123      1.00000
     20     -51.6106      1.00000
     21     -51.6106      1.00000
     22     -51.6034      1.00000
     23     -51.6028      1.00000
     24     -51.6028      1.00000
     25     -51.5972      1.00000
     26     -51.5970      1.00000
     27     -51.5970      1.00000
     28     -51.5961      1.00000
     29     -51.5961      1.00000
     30     -51.5959      1.00000
     31     -51.5951      1.00000
     32     -51.5951      1.00000
     33     -51.5937      1.00000
     34     -51.5733      1.00000
     35     -51.5733      1.00000
     36     -51.5700      1.00000
     37     -51.5584      1.00000
     38     -51.5584      1.00000
     39     -51.5583      1.00000
     40     -51.5532      1.00000
     41     -51.5527      1.00000
     42     -51.5527      1.00000
     43     -51.5320      1.00000
     44     -51.5320      1.00000
     45     -51.5320      1.00000
     46     -51.4561      1.00000
     47     -51.4561      1.00000
     48     -51.4561      1.00000
     49      -8.7867      1.00000
     50      -7.9486      1.00000
     51      -7.9274      1.00000
     52      -7.9274      1.00000
     53      -7.8892      1.00000
     54      -7.8892      1.00000
     55      -7.8247      1.00000
     56      -7.1954      1.00000
     57      -6.9607      1.00000
     58      -6.9607      1.00000
     59      -6.9084      1.00000
     60      -6.8524      1.00000
     61      -6.8524      1.00000
     62      -6.7830      1.00000
     63      -6.7830      1.00000
     64      -6.7498      1.00000
     65      -6.7238      1.00000
     66      -6.7238      1.00000
     67      -6.5618      1.00000
     68      -6.5168      1.00000
     69      -6.5168      1.00000
     70      -6.4494      1.00000
     71      -6.3442      1.00000
     72      -6.3442      1.00000
     73      -6.2127      1.00000
     74      -6.2127      1.00000
     75      -6.1763      1.00000
     76      -6.0826      1.00000
     77      -6.0420      1.00000
     78      -5.8459      1.00000
     79      -5.8459      1.00000
     80      -5.7872      1.00000
     81      -1.5939      1.00000
     82      -0.7968      1.00000
     83      -0.3224      1.00000
     84      -0.2390      1.00000
     85      -0.2390      1.00000
     86       0.0113      1.00000
     87       0.0113      1.00000
     88       0.0575      1.00000
     89       0.1405      1.00000
     90       0.1405      1.00000
     91       0.3920      1.00000
     92       0.3920      1.00000
     93       0.4801      1.00000
     94       0.5824      1.00000
     95       0.5824      1.00000
     96       0.7632      1.00000
     97       0.9750      1.00000
     98       0.9750      1.00000
     99       1.0328      1.00000
    100       1.0328      1.00000
    101       1.0391      1.00000
    102       1.1292      1.00000
    103       1.1699      1.00000
    104       1.1699      1.00000
    105       1.4070      1.00000
    106       1.7348      1.00000
    107       1.7348      1.00000
    108       1.8025      1.00000
    109       1.8025      1.00000
    110       1.8153      1.00000
    111       1.8362      1.00000
    112       1.9279      1.00000
    113       1.9279      1.00000
    114       1.9495      1.00000
    115       1.9495      1.00000
    116       1.9553      1.00000
    117       1.9717      1.00000
    118       1.9790      1.00000
    119       1.9790      1.00000
    120       2.0420      1.00000
    121       2.0611      1.00000
    122       2.0611      1.00000
    123       2.0782      1.00000
    124       2.0831      1.00000
    125       2.0831      1.00000
    126       2.1922      1.00000
    127       2.2184      1.00000
    128       2.2798      1.00000
    129       2.2798      1.00000
    130       2.3509      1.00000
    131       2.3509      1.00000
    132       2.4820      1.00000
    133       2.4820      1.00000
    134       2.5260      1.00000
    135       2.5260      1.00000
    136       2.7333      1.00000
    137       2.8618      1.00000
    138       2.8864      1.00000
    139       2.8864      1.00000
    140       2.9280      1.00000
    141       2.9664      1.00000
    142       2.9664      1.00000
    143       2.9948      1.00000
    144       3.0220      1.00000
    145       3.0220      1.00000
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    150       3.0778      1.00000
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    157       3.6022      1.00000
    158       3.6181      1.00000
    159       3.8751      1.00000
    160       3.9549      1.00000
    161       3.9549      1.00000
    162       4.0875      1.00000
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    164       4.1791      1.00000
    165       4.2124      1.00000
    166       4.2157      1.00000
    167       4.2157      1.00000
    168       4.4593      1.00000
    169       4.4777      1.00000
    170       4.4777      1.00000
    171       4.7000      1.00000
    172       4.7303      1.00000
    173       4.7303      1.00000
    174       4.7933      1.00000
    175       4.7933      1.00000
    176       4.8650      1.00000
    177       5.1160      1.00000
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    179       5.1574      1.00000
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    185       5.3445      1.00000
    186       5.5533      1.00000
    187       5.5847      1.00000
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    189       5.6202      1.00000
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    192       5.6330      1.00000
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    198       5.6665      1.00000
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    200       5.6677      1.00000
    201       5.7024      1.00000
    202       5.7034      1.00000
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    204       5.7481      1.00000
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    211       5.8876      1.00000
    212       5.9581      1.00000
    213       5.9980      1.00000
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    215       6.0742      1.00000
    216       6.1247      1.00000
    217       6.1247      1.00000
    218       6.1636      1.00000
    219       6.2591      1.00000
    220       6.2591      1.00000
    221       6.2748      1.00000
    222       6.3667      1.00000
    223       6.3667      1.00000
    224       6.3706      1.00000
    225       6.5505      1.18096
    226       6.5641      1.19338
    227       6.6037      1.20220
    228       6.6037      1.20148
    229       6.6301      0.84160
    230       6.6301      0.81590
    231       6.6919      0.58257
    232       6.7653      0.36634
    233       6.7653      0.29172
    234       6.9599      0.00709
    235       6.9599      0.00575
    236       6.9697      0.00261
    237       7.9794      0.00000
    238       7.9794      0.00000
    239       7.9898      0.00000
    240       8.0139      0.00000
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    242       8.0756      0.00000
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    244       8.1151      0.00000
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    251       8.2285      0.00000
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    254       8.4608      0.00000
    255       8.4608      0.00000
    256       8.4743      0.00000
    257       8.6988      0.00000
    258       8.9255      0.00000
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    262      10.7215      0.00000
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    264      10.8582      0.00000
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    266      11.0485      0.00000
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    270      11.3518      0.00000
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    280      12.3860      0.00000
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    283      12.5229      0.00000
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    286      12.7142      0.00000
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    288      12.8035      0.00000
    289      12.8765      0.00000
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    292      13.0194      0.00000
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    300      13.2801      0.00000
    301      13.2801      0.00000
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    305      13.6587      0.00000
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    307      13.9149      0.00000
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    309      13.9843      0.00000
    310      13.9843      0.00000
    311      14.6671      0.00000
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    313      14.7342      0.00000
    314      14.7342      0.00000
    315      14.8485      0.00000
    316      14.8897      0.00000
    317      14.9208      0.00000
    318      14.9289      0.00000
    319      14.9289      0.00000
    320      15.0208      0.00000
    321      15.1907      0.00000
    322      15.2225      0.00000
    323      15.2225      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6790      1.00000
      2     -51.6786      1.00000
      3     -51.6785      1.00000
      4     -51.6774      1.00000
      5     -51.6774      1.00000
      6     -51.6770      1.00000
      7     -51.6254      1.00000
      8     -51.6252      1.00000
      9     -51.6251      1.00000
     10     -51.6229      1.00000
     11     -51.6229      1.00000
     12     -51.6226      1.00000
     13     -51.6173      1.00000
     14     -51.6173      1.00000
     15     -51.6163      1.00000
     16     -51.6155      1.00000
     17     -51.6143      1.00000
     18     -51.6123      1.00000
     19     -51.6123      1.00000
     20     -51.6106      1.00000
     21     -51.6106      1.00000
     22     -51.6034      1.00000
     23     -51.6028      1.00000
     24     -51.6028      1.00000
     25     -51.5972      1.00000
     26     -51.5970      1.00000
     27     -51.5970      1.00000
     28     -51.5961      1.00000
     29     -51.5961      1.00000
     30     -51.5959      1.00000
     31     -51.5951      1.00000
     32     -51.5951      1.00000
     33     -51.5937      1.00000
     34     -51.5733      1.00000
     35     -51.5733      1.00000
     36     -51.5700      1.00000
     37     -51.5584      1.00000
     38     -51.5584      1.00000
     39     -51.5584      1.00000
     40     -51.5532      1.00000
     41     -51.5527      1.00000
     42     -51.5527      1.00000
     43     -51.5320      1.00000
     44     -51.5320      1.00000
     45     -51.5320      1.00000
     46     -51.4561      1.00000
     47     -51.4561      1.00000
     48     -51.4561      1.00000
     49      -8.5589      1.00000
     50      -8.5189      1.00000
     51      -7.8941      1.00000
     52      -7.8922      1.00000
     53      -7.8577      1.00000
     54      -7.8501      1.00000
     55      -7.3817      1.00000
     56      -7.2975      1.00000
     57      -7.1738      1.00000
     58      -7.0949      1.00000
     59      -7.0780      1.00000
     60      -6.9465      1.00000
     61      -6.7509      1.00000
     62      -6.7232      1.00000
     63      -6.6894      1.00000
     64      -6.6496      1.00000
     65      -6.6382      1.00000
     66      -6.6083      1.00000
     67      -6.5644      1.00000
     68      -6.4668      1.00000
     69      -6.4513      1.00000
     70      -6.3851      1.00000
     71      -6.3482      1.00000
     72      -6.3464      1.00000
     73      -6.3034      1.00000
     74      -6.2997      1.00000
     75      -6.2586      1.00000
     76      -6.0467      1.00000
     77      -5.9417      1.00000
     78      -5.9137      1.00000
     79      -5.8661      1.00000
     80      -5.8321      1.00000
     81      -1.0577      1.00000
     82      -1.0144      1.00000
     83      -0.5562      1.00000
     84      -0.3994      1.00000
     85      -0.0114      1.00000
     86       0.0144      1.00000
     87       0.0983      1.00000
     88       0.1736      1.00000
     89       0.2076      1.00000
     90       0.2097      1.00000
     91       0.2458      1.00000
     92       0.2586      1.00000
     93       0.2965      1.00000
     94       0.3175      1.00000
     95       0.5156      1.00000
     96       0.5893      1.00000
     97       0.6140      1.00000
     98       0.9729      1.00000
     99       1.1073      1.00000
    100       1.1765      1.00000
    101       1.2122      1.00000
    102       1.2149      1.00000
    103       1.2932      1.00000
    104       1.3705      1.00000
    105       1.3944      1.00000
    106       1.4586      1.00000
    107       1.4718      1.00000
    108       1.5014      1.00000
    109       1.5337      1.00000
    110       1.5347      1.00000
    111       1.7375      1.00000
    112       1.8017      1.00000
    113       1.8031      1.00000
    114       1.8048      1.00000
    115       1.8176      1.00000
    116       1.8516      1.00000
    117       1.8760      1.00000
    118       1.8857      1.00000
    119       1.9007      1.00000
    120       2.1231      1.00000
    121       2.2742      1.00000
    122       2.3109      1.00000
    123       2.3301      1.00000
    124       2.3395      1.00000
    125       2.3611      1.00000
    126       2.4497      1.00000
    127       2.4539      1.00000
    128       2.4983      1.00000
    129       2.5457      1.00000
    130       2.5548      1.00000
    131       2.5863      1.00000
    132       2.6016      1.00000
    133       2.6094      1.00000
    134       2.6124      1.00000
    135       2.6558      1.00000
    136       2.6637      1.00000
    137       2.7052      1.00000
    138       2.7618      1.00000
    139       2.8355      1.00000
    140       2.8699      1.00000
    141       2.9205      1.00000
    142       2.9632      1.00000
    143       2.9887      1.00000
    144       3.0290      1.00000
    145       3.0495      1.00000
    146       3.0912      1.00000
    147       3.0999      1.00000
    148       3.1460      1.00000
    149       3.1964      1.00000
    150       3.1969      1.00000
    151       3.2437      1.00000
    152       3.3074      1.00000
    153       3.3971      1.00000
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    155       3.4617      1.00000
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    157       3.5562      1.00000
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    159       3.8746      1.00000
    160       3.9041      1.00000
    161       3.9699      1.00000
    162       4.0104      1.00000
    163       4.0439      1.00000
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    174       4.7815      1.00000
    175       4.8948      1.00000
    176       4.9269      1.00000
    177       5.1075      1.00000
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    180       5.3247      1.00000
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    189       5.5328      1.00000
    190       5.5432      1.00000
    191       5.5690      1.00000
    192       5.5856      1.00000
    193       5.5963      1.00000
    194       5.6078      1.00000
    195       5.6237      1.00000
    196       5.6442      1.00000
    197       5.6453      1.00000
    198       5.6585      1.00000
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    200       5.6731      1.00000
    201       5.6838      1.00000
    202       5.6939      1.00000
    203       5.7014      1.00000
    204       5.7130      1.00000
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    206       5.7545      1.00000
    207       5.7734      1.00000
    208       5.7751      1.00000
    209       5.7985      1.00000
    210       5.8091      1.00000
    211       5.8346      1.00000
    212       5.9257      1.00000
    213       5.9533      1.00000
    214       5.9850      1.00000
    215       6.0003      1.00000
    216       6.0819      1.00000
    217       6.1314      1.00000
    218       6.1525      1.00000
    219       6.1817      1.00000
    220       6.1940      1.00000
    221       6.2362      1.00000
    222       6.3003      1.00000
    223       6.3306      1.00000
    224       6.3742      1.00000
    225       6.7604      1.04473
    226       6.7780      0.95745
    227       6.8171      0.87670
    228       6.9299      0.49417
    229       7.1490      0.05226
    230       7.1629      0.04481
    231       7.1814      0.02857
    232       7.2219      0.00817
    233       7.3081     -0.00300
    234       7.3212     -0.00034
    235       7.3797     -0.00043
    236       7.3908     -0.00021
    237       7.4542      0.00000
    238       7.4969      0.00000
    239       7.5581      0.00000
    240       7.5835      0.00000
    241       7.6346      0.00000
    242       7.6487      0.00000
    243       7.6557      0.00000
    244       7.7229      0.00000
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    246       7.9436      0.00000
    247       7.9501      0.00000
    248       8.0244      0.00000
    249       8.0721      0.00000
    250       8.1275      0.00000
    251       8.1733      0.00000
    252       8.2108      0.00000
    253       8.2499      0.00000
    254       8.2559      0.00000
    255       8.3271      0.00000
    256       8.4073      0.00000
    257       9.4517      0.00000
    258       9.6321      0.00000
    259       9.9392      0.00000
    260      10.0396      0.00000
    261      10.1484      0.00000
    262      10.3125      0.00000
    263      10.3394      0.00000
    264      10.4557      0.00000
    265      10.4784      0.00000
    266      10.6838      0.00000
    267      11.0622      0.00000
    268      11.2053      0.00000
    269      11.2080      0.00000
    270      11.2742      0.00000
    271      11.4850      0.00000
    272      11.5961      0.00000
    273      11.6441      0.00000
    274      11.6534      0.00000
    275      11.7841      0.00000
    276      11.8924      0.00000
    277      11.9420      0.00000
    278      12.1110      0.00000
    279      12.1616      0.00000
    280      12.2240      0.00000
    281      12.4728      0.00000
    282      12.5319      0.00000
    283      12.6582      0.00000
    284      12.7695      0.00000
    285      12.8113      0.00000
    286      12.8304      0.00000
    287      12.8496      0.00000
    288      12.8777      0.00000
    289      12.9037      0.00000
    290      12.9176      0.00000
    291      12.9759      0.00000
    292      13.0178      0.00000
    293      13.0822      0.00000
    294      13.0829      0.00000
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    296      13.2720      0.00000
    297      13.2770      0.00000
    298      13.3110      0.00000
    299      13.3291      0.00000
    300      13.3886      0.00000
    301      13.4431      0.00000
    302      13.5171      0.00000
    303      13.5699      0.00000
    304      13.6333      0.00000
    305      13.6452      0.00000
    306      13.8291      0.00000
    307      13.8325      0.00000
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    309      13.9565      0.00000
    310      13.9987      0.00000
    311      14.0130      0.00000
    312      14.1039      0.00000
    313      14.2142      0.00000
    314      14.2522      0.00000
    315      14.3085      0.00000
    316      14.3685      0.00000
    317      14.3958      0.00000
    318      14.4002      0.00000
    319      14.6233      0.00000
    320      14.6515      0.00000
    321      14.7335      0.00000
    322      14.8179      0.00000
    323      14.8886      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6790      1.00000
      2     -51.6786      1.00000
      3     -51.6786      1.00000
      4     -51.6774      1.00000
      5     -51.6774      1.00000
      6     -51.6770      1.00000
      7     -51.6254      1.00000
      8     -51.6252      1.00000
      9     -51.6251      1.00000
     10     -51.6229      1.00000
     11     -51.6229      1.00000
     12     -51.6226      1.00000
     13     -51.6173      1.00000
     14     -51.6173      1.00000
     15     -51.6163      1.00000
     16     -51.6155      1.00000
     17     -51.6143      1.00000
     18     -51.6123      1.00000
     19     -51.6123      1.00000
     20     -51.6106      1.00000
     21     -51.6106      1.00000
     22     -51.6034      1.00000
     23     -51.6028      1.00000
     24     -51.6028      1.00000
     25     -51.5972      1.00000
     26     -51.5970      1.00000
     27     -51.5970      1.00000
     28     -51.5961      1.00000
     29     -51.5961      1.00000
     30     -51.5959      1.00000
     31     -51.5951      1.00000
     32     -51.5951      1.00000
     33     -51.5937      1.00000
     34     -51.5733      1.00000
     35     -51.5733      1.00000
     36     -51.5700      1.00000
     37     -51.5584      1.00000
     38     -51.5584      1.00000
     39     -51.5583      1.00000
     40     -51.5532      1.00000
     41     -51.5527      1.00000
     42     -51.5527      1.00000
     43     -51.5320      1.00000
     44     -51.5320      1.00000
     45     -51.5320      1.00000
     46     -51.4561      1.00000
     47     -51.4561      1.00000
     48     -51.4561      1.00000
     49      -8.3649      1.00000
     50      -8.3335      1.00000
     51      -8.3225      1.00000
     52      -8.2846      1.00000
     53      -7.6020      1.00000
     54      -7.5530      1.00000
     55      -7.5286      1.00000
     56      -7.4450      1.00000
     57      -7.1139      1.00000
     58      -7.1030      1.00000
     59      -7.0633      1.00000
     60      -6.9117      1.00000
     61      -6.6743      1.00000
     62      -6.6599      1.00000
     63      -6.6140      1.00000
     64      -6.5981      1.00000
     65      -6.5837      1.00000
     66      -6.5641      1.00000
     67      -6.5326      1.00000
     68      -6.5296      1.00000
     69      -6.4694      1.00000
     70      -6.4298      1.00000
     71      -6.4201      1.00000
     72      -6.3720      1.00000
     73      -6.3585      1.00000
     74      -6.2861      1.00000
     75      -6.2609      1.00000
     76      -6.0389      1.00000
     77      -5.9533      1.00000
     78      -5.9216      1.00000
     79      -5.8825      1.00000
     80      -5.8474      1.00000
     81      -0.8192      1.00000
     82      -0.7383      1.00000
     83      -0.6762      1.00000
     84      -0.5586      1.00000
     85      -0.3465      1.00000
     86      -0.2997      1.00000
     87      -0.2249      1.00000
     88       0.2239      1.00000
     89       0.3047      1.00000
     90       0.3340      1.00000
     91       0.3605      1.00000
     92       0.4727      1.00000
     93       0.6330      1.00000
     94       0.6510      1.00000
     95       0.6831      1.00000
     96       0.7142      1.00000
     97       0.8185      1.00000
     98       0.9062      1.00000
     99       0.9166      1.00000
    100       0.9717      1.00000
    101       1.1359      1.00000
    102       1.1397      1.00000
    103       1.1476      1.00000
    104       1.1760      1.00000
    105       1.2162      1.00000
    106       1.2335      1.00000
    107       1.2594      1.00000
    108       1.2652      1.00000
    109       1.3229      1.00000
    110       1.3763      1.00000
    111       1.4499      1.00000
    112       1.5775      1.00000
    113       1.8737      1.00000
    114       1.9442      1.00000
    115       1.9684      1.00000
    116       1.9910      1.00000
    117       1.9962      1.00000
    118       2.0255      1.00000
    119       2.0827      1.00000
    120       2.1426      1.00000
    121       2.2810      1.00000
    122       2.2932      1.00000
    123       2.3271      1.00000
    124       2.4715      1.00000
    125       2.4926      1.00000
    126       2.5314      1.00000
    127       2.5510      1.00000
    128       2.5726      1.00000
    129       2.6161      1.00000
    130       2.6259      1.00000
    131       2.6821      1.00000
    132       2.7057      1.00000
    133       2.7202      1.00000
    134       2.7243      1.00000
    135       2.7357      1.00000
    136       2.7394      1.00000
    137       2.7773      1.00000
    138       2.7868      1.00000
    139       2.7970      1.00000
    140       2.8067      1.00000
    141       2.8214      1.00000
    142       2.8655      1.00000
    143       2.9029      1.00000
    144       2.9053      1.00000
    145       2.9361      1.00000
    146       3.0271      1.00000
    147       3.0525      1.00000
    148       3.0601      1.00000
    149       3.0846      1.00000
    150       3.1518      1.00000
    151       3.2084      1.00000
    152       3.2553      1.00000
    153       3.3168      1.00000
    154       3.4028      1.00000
    155       3.4360      1.00000
    156       3.6809      1.00000
    157       3.7417      1.00000
    158       3.8609      1.00000
    159       3.8645      1.00000
    160       3.9242      1.00000
    161       3.9323      1.00000
    162       4.0200      1.00000
    163       4.0876      1.00000
    164       4.1009      1.00000
    165       4.1351      1.00000
    166       4.1634      1.00000
    167       4.1981      1.00000
    168       4.2100      1.00000
    169       4.2868      1.00000
    170       4.3114      1.00000
    171       4.3867      1.00000
    172       4.3978      1.00000
    173       4.8508      1.00000
    174       4.8972      1.00000
    175       4.9197      1.00000
    176       4.9309      1.00000
    177       5.1995      1.00000
    178       5.2263      1.00000
    179       5.2353      1.00000
    180       5.2473      1.00000
    181       5.2768      1.00000
    182       5.3248      1.00000
    183       5.3737      1.00000
    184       5.4072      1.00000
    185       5.4354      1.00000
    186       5.4579      1.00000
    187       5.4586      1.00000
    188       5.4739      1.00000
    189       5.5421      1.00000
    190       5.5578      1.00000
    191       5.5788      1.00000
    192       5.5999      1.00000
    193       5.6081      1.00000
    194       5.6092      1.00000
    195       5.6459      1.00000
    196       5.6511      1.00000
    197       5.6519      1.00000
    198       5.6545      1.00000
    199       5.6629      1.00000
    200       5.6742      1.00000
    201       5.6765      1.00000
    202       5.6834      1.00000
    203       5.6974      1.00000
    204       5.7115      1.00000
    205       5.7121      1.00000
    206       5.7229      1.00000
    207       5.7300      1.00000
    208       5.7305      1.00000
    209       5.7802      1.00000
    210       5.8525      1.00000
    211       5.9022      1.00000
    212       5.9186      1.00000
    213       5.9244      1.00000
    214       5.9419      1.00000
    215       5.9442      1.00000
    216       5.9872      1.00000
    217       5.9931      1.00000
    218       5.9957      1.00000
    219       6.0305      1.00000
    220       6.0481      1.00000
    221       6.2169      1.00000
    222       6.2217      1.00000
    223       6.2814      1.00000
    224       6.3716      1.00000
    225       7.1265      0.30754
    226       7.1811      0.16986
    227       7.1998      0.08721
    228       7.2391     -0.03484
    229       7.2746     -0.00803
    230       7.2757     -0.00642
    231       7.3920     -0.02835
    232       7.4068     -0.02201
    233       7.4237     -0.01431
    234       7.4740     -0.00103
    235       7.4967     -0.00075
    236       7.5069     -0.00036
    237       7.5506      0.00000
    238       7.6022      0.00000
    239       7.6141      0.00000
    240       7.6244      0.00000
    241       7.6653      0.00000
    242       7.6696      0.00000
    243       7.7056      0.00000
    244       7.7101      0.00000
    245       7.7219      0.00000
    246       7.7411      0.00000
    247       7.7468      0.00000
    248       7.7701      0.00000
    249       7.8067      0.00000
    250       7.8650      0.00000
    251       7.8768      0.00000
    252       7.9897      0.00000
    253       8.0809      0.00000
    254       8.1325      0.00000
    255       8.2422      0.00000
    256       8.2705      0.00000
    257       9.6769      0.00000
    258      10.0178      0.00000
    259      10.0661      0.00000
    260      10.0993      0.00000
    261      10.1860      0.00000
    262      10.3492      0.00000
    263      10.4171      0.00000
    264      10.5673      0.00000
    265      10.5955      0.00000
    266      10.6315      0.00000
    267      10.7394      0.00000
    268      10.8617      0.00000
    269      10.9281      0.00000
    270      10.9372      0.00000
    271      11.0519      0.00000
    272      11.1380      0.00000
    273      11.1952      0.00000
    274      11.4350      0.00000
    275      11.4533      0.00000
    276      11.7774      0.00000
    277      11.9809      0.00000
    278      12.0479      0.00000
    279      12.0905      0.00000
    280      12.1843      0.00000
    281      12.3146      0.00000
    282      12.4314      0.00000
    283      12.4584      0.00000
    284      12.6081      0.00000
    285      12.7697      0.00000
    286      12.8113      0.00000
    287      12.8238      0.00000
    288      12.8670      0.00000
    289      12.8783      0.00000
    290      12.9937      0.00000
    291      13.0028      0.00000
    292      13.0994      0.00000
    293      13.1419      0.00000
    294      13.1657      0.00000
    295      13.2933      0.00000
    296      13.2966      0.00000
    297      13.3503      0.00000
    298      13.3922      0.00000
    299      13.3959      0.00000
    300      13.4475      0.00000
    301      13.4480      0.00000
    302      13.5418      0.00000
    303      13.5629      0.00000
    304      13.6044      0.00000
    305      13.6545      0.00000
    306      13.7080      0.00000
    307      13.7482      0.00000
    308      13.8193      0.00000
    309      13.8374      0.00000
    310      13.8551      0.00000
    311      13.9454      0.00000
    312      14.0302      0.00000
    313      14.2825      0.00000
    314      14.3417      0.00000
    315      14.4062      0.00000
    316      14.5542      0.00000
    317      14.5719      0.00000
    318      14.6137      0.00000
    319      14.8134      0.00000
    320      14.8896      0.00000
    321      14.9911      0.00000
    322      15.0323      0.00000
    323      15.0921      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6790      1.00000
      2     -51.6786      1.00000
      3     -51.6786      1.00000
      4     -51.6774      1.00000
      5     -51.6774      1.00000
      6     -51.6770      1.00000
      7     -51.6254      1.00000
      8     -51.6252      1.00000
      9     -51.6252      1.00000
     10     -51.6229      1.00000
     11     -51.6229      1.00000
     12     -51.6226      1.00000
     13     -51.6173      1.00000
     14     -51.6173      1.00000
     15     -51.6163      1.00000
     16     -51.6155      1.00000
     17     -51.6144      1.00000
     18     -51.6123      1.00000
     19     -51.6123      1.00000
     20     -51.6106      1.00000
     21     -51.6106      1.00000
     22     -51.6034      1.00000
     23     -51.6028      1.00000
     24     -51.6028      1.00000
     25     -51.5972      1.00000
     26     -51.5970      1.00000
     27     -51.5970      1.00000
     28     -51.5961      1.00000
     29     -51.5961      1.00000
     30     -51.5959      1.00000
     31     -51.5951      1.00000
     32     -51.5951      1.00000
     33     -51.5937      1.00000
     34     -51.5733      1.00000
     35     -51.5733      1.00000
     36     -51.5700      1.00000
     37     -51.5584      1.00000
     38     -51.5584      1.00000
     39     -51.5584      1.00000
     40     -51.5532      1.00000
     41     -51.5527      1.00000
     42     -51.5527      1.00000
     43     -51.5320      1.00000
     44     -51.5320      1.00000
     45     -51.5320      1.00000
     46     -51.4561      1.00000
     47     -51.4561      1.00000
     48     -51.4561      1.00000
     49      -8.2865      1.00000
     50      -8.2609      1.00000
     51      -8.2609      1.00000
     52      -8.2531      1.00000
     53      -7.8090      1.00000
     54      -7.7924      1.00000
     55      -7.7924      1.00000
     56      -7.5480      1.00000
     57      -6.8686      1.00000
     58      -6.8686      1.00000
     59      -6.7958      1.00000
     60      -6.7709      1.00000
     61      -6.6233      1.00000
     62      -6.6233      1.00000
     63      -6.5727      1.00000
     64      -6.5672      1.00000
     65      -6.5672      1.00000
     66      -6.5605      1.00000
     67      -6.5605      1.00000
     68      -6.5288      1.00000
     69      -6.4970      1.00000
     70      -6.4970      1.00000
     71      -6.4308      1.00000
     72      -6.4308      1.00000
     73      -6.3762      1.00000
     74      -6.3762      1.00000
     75      -6.3516      1.00000
     76      -6.0824      1.00000
     77      -5.9390      1.00000
     78      -5.9390      1.00000
     79      -5.9034      1.00000
     80      -5.8899      1.00000
     81      -0.7697      1.00000
     82      -0.6458      1.00000
     83      -0.6458      1.00000
     84      -0.4865      1.00000
     85      -0.4063      1.00000
     86      -0.4063      1.00000
     87      -0.2921      1.00000
     88       0.3738      1.00000
     89       0.3842      1.00000
     90       0.3842      1.00000
     91       0.4523      1.00000
     92       0.4861      1.00000
     93       0.4861      1.00000
     94       0.5270      1.00000
     95       0.5570      1.00000
     96       0.5570      1.00000
     97       0.9132      1.00000
     98       0.9469      1.00000
     99       0.9469      1.00000
    100       0.9968      1.00000
    101       1.0066      1.00000
    102       1.0066      1.00000
    103       1.0445      1.00000
    104       1.0445      1.00000
    105       1.1544      1.00000
    106       1.1544      1.00000
    107       1.3329      1.00000
    108       1.4588      1.00000
    109       1.6656      1.00000
    110       1.6656      1.00000
    111       1.7969      1.00000
    112       1.8530      1.00000
    113       1.8957      1.00000
    114       1.9067      1.00000
    115       1.9067      1.00000
    116       1.9201      1.00000
    117       1.9201      1.00000
    118       1.9905      1.00000
    119       1.9905      1.00000
    120       2.0001      1.00000
    121       2.3540      1.00000
    122       2.3540      1.00000
    123       2.3631      1.00000
    124       2.4149      1.00000
    125       2.4212      1.00000
    126       2.4212      1.00000
    127       2.5194      1.00000
    128       2.5209      1.00000
    129       2.5252      1.00000
    130       2.5252      1.00000
    131       2.5677      1.00000
    132       2.5677      1.00000
    133       2.6003      1.00000
    134       2.6003      1.00000
    135       2.6299      1.00000
    136       2.6304      1.00000
    137       2.6304      1.00000
    138       2.7202      1.00000
    139       2.7202      1.00000
    140       2.7393      1.00000
    141       2.7843      1.00000
    142       2.8649      1.00000
    143       2.8979      1.00000
    144       2.8979      1.00000
    145       2.9409      1.00000
    146       2.9409      1.00000
    147       3.0241      1.00000
    148       3.0241      1.00000
    149       3.0579      1.00000
    150       3.0583      1.00000
    151       3.0583      1.00000
    152       3.1113      1.00000
    153       3.4105      1.00000
    154       3.4105      1.00000
    155       3.4990      1.00000
    156       3.6158      1.00000
    157       3.7312      1.00000
    158       3.7312      1.00000
    159       3.7691      1.00000
    160       3.8193      1.00000
    161       3.8193      1.00000
    162       4.0675      1.00000
    163       4.0675      1.00000
    164       4.2363      1.00000
    165       4.4642      1.00000
    166       4.5648      1.00000
    167       4.5927      1.00000
    168       4.5927      1.00000
    169       4.8515      1.00000
    170       4.8617      1.00000
    171       4.8617      1.00000
    172       4.9398      1.00000
    173       4.9398      1.00000
    174       4.9749      1.00000
    175       4.9749      1.00000
    176       4.9794      1.00000
    177       5.1639      1.00000
    178       5.1639      1.00000
    179       5.1717      1.00000
    180       5.2144      1.00000
    181       5.2144      1.00000
    182       5.2257      1.00000
    183       5.2264      1.00000
    184       5.2264      1.00000
    185       5.3278      1.00000
    186       5.3278      1.00000
    187       5.3710      1.00000
    188       5.4366      1.00000
    189       5.5218      1.00000
    190       5.5300      1.00000
    191       5.5300      1.00000
    192       5.5551      1.00000
    193       5.5737      1.00000
    194       5.5737      1.00000
    195       5.6220      1.00000
    196       5.6240      1.00000
    197       5.6240      1.00000
    198       5.6351      1.00000
    199       5.6351      1.00000
    200       5.6388      1.00000
    201       5.6574      1.00000
    202       5.6654      1.00000
    203       5.6654      1.00000
    204       5.6737      1.00000
    205       5.7598      1.00000
    206       5.7598      1.00000
    207       5.7853      1.00000
    208       5.7853      1.00000
    209       5.7905      1.00000
    210       5.8742      1.00000
    211       5.9064      1.00000
    212       5.9230      1.00000
    213       5.9230      1.00000
    214       5.9476      1.00000
    215       5.9476      1.00000
    216       5.9481      1.00000
    217       5.9848      1.00000
    218       5.9848      1.00000
    219       6.0141      1.00000
    220       6.0141      1.00000
    221       6.0500      1.00000
    222       6.0500      1.00000
    223       6.0686      1.00000
    224       6.0971      1.00000
    225       7.1023      0.28485
    226       7.1262      0.20783
    227       7.1262      0.16696
    228       7.3277     -0.06865
    229       7.3682     -0.03652
    230       7.3718     -0.03523
    231       7.3718     -0.02368
    232       7.4090     -0.02328
    233       7.4090     -0.01560
    234       7.4832     -0.00116
    235       7.4832     -0.00084
    236       7.5219     -0.00045
    237       7.5219      0.00000
    238       7.5615      0.00000
    239       7.6005      0.00000
    240       7.6005      0.00000
    241       7.6056      0.00000
    242       7.7468      0.00000
    243       7.7468      0.00000
    244       7.7637      0.00000
    245       7.8669      0.00000
    246       7.9053      0.00000
    247       7.9053      0.00000
    248       7.9799      0.00000
    249       8.1381      0.00000
    250       8.1381      0.00000
    251       8.1421      0.00000
    252       8.1858      0.00000
    253       8.1858      0.00000
    254       8.3340      0.00000
    255       8.3520      0.00000
    256       8.3520      0.00000
    257       9.1465      0.00000
    258       9.6071      0.00000
    259       9.6071      0.00000
    260       9.6243      0.00000
    261       9.9173      0.00000
    262      10.2496      0.00000
    263      10.2496      0.00000
    264      10.2881      0.00000
    265      10.2916      0.00000
    266      10.3213      0.00000
    267      10.3213      0.00000
    268      10.6640      0.00000
    269      10.6640      0.00000
    270      10.9517      0.00000
    271      10.9517      0.00000
    272      11.0722      0.00000
    273      11.4628      0.00000
    274      11.4628      0.00000
    275      11.4912      0.00000
    276      11.7347      0.00000
    277      11.7347      0.00000
    278      11.7912      0.00000
    279      11.7944      0.00000
    280      11.9740      0.00000
    281      11.9781      0.00000
    282      11.9781      0.00000
    283      12.0682      0.00000
    284      12.0682      0.00000
    285      12.1719      0.00000
    286      12.4480      0.00000
    287      12.4561      0.00000
    288      12.4561      0.00000
    289      12.7036      0.00000
    290      12.8387      0.00000
    291      12.8387      0.00000
    292      13.3612      0.00000
    293      13.3612      0.00000
    294      13.4329      0.00000
    295      13.5069      0.00000
    296      13.5389      0.00000
    297      13.5389      0.00000
    298      13.5585      0.00000
    299      13.6513      0.00000
    300      13.6513      0.00000
    301      13.6622      0.00000
    302      13.8444      0.00000
    303      13.8444      0.00000
    304      13.9035      0.00000
    305      13.9035      0.00000
    306      14.1020      0.00000
    307      14.2557      0.00000
    308      14.2557      0.00000
    309      14.5457      0.00000
    310      14.5457      0.00000
    311      14.6423      0.00000
    312      14.6601      0.00000
    313      14.7098      0.00000
    314      14.7098      0.00000
    315      14.8122      0.00000
    316      14.8485      0.00000
    317      14.8489      0.00000
    318      14.8489      0.00000
    319      15.0625      0.00000
    320      15.0625      0.00000
    321      15.0736      0.00000
    322      15.1010      0.00000
    323      15.1763      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  -1.028  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -1.028   0.342  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   1.214   0.000  -0.004  -0.086  -0.000   0.000
 -0.000  -0.000   0.000   1.214  -0.004  -0.000  -0.086   0.000
  0.000  -0.000  -0.004  -0.004   1.234   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
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -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   0.362   0.000   0.749
    2        0.387   0.364   0.000   0.751
    3        0.386   0.361   0.000   0.746
    4        0.386   0.361   0.000   0.747
    5        0.387   0.364   0.000   0.751
    6        0.386   0.364   0.000   0.750
    7        0.410   0.343   0.000   0.753
    8        0.421   6.527   7.383  14.331
    9        0.419   6.521   7.398  14.338
   10        0.417   6.520   7.401  14.338
   11        0.414   6.514   7.432  14.359
   12        0.412   6.501   7.440  14.353
   13        0.419   6.521   7.386  14.326
   14        0.420   6.526   7.461  14.407
   15        0.418   6.520   7.467  14.404
   16        0.417   6.520   7.411  14.348
   17        0.420   6.526   7.471  14.417
   18        0.421   6.527   7.364  14.312
   19        0.412   6.501   7.416  14.329
   20        0.421   6.526   7.394  14.341
   21        0.420   6.527   7.423  14.370
   22        0.417   6.518   7.448  14.384
   23        0.411   6.501   7.416  14.328
   24        1.332   2.395   0.000   3.727
   25        1.327   2.387   0.000   3.714
   26        1.348   2.311   0.000   3.660
   27        1.327   2.381   0.000   3.708
   28        1.332   2.396   0.000   3.728
   29        1.327   2.385   0.000   3.713
   30        1.331   2.396   0.000   3.728
   31        1.360   2.295   0.000   3.655
   32        1.329   2.389   0.000   3.718
   33        1.326   2.388   0.000   3.714
   34        1.328   2.388   0.000   3.716
   35        1.328   2.386   0.000   3.713
   36        1.329   2.380   0.000   3.708
   37        1.359   2.294   0.000   3.653
   38        1.330   2.388   0.000   3.719
   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   3.714
   42        1.328   2.387   0.000   3.716
   43        1.359   2.299   0.000   3.658
   44        1.329   2.387   0.000   3.716
   45        1.327   2.383   0.000   3.710
   46        1.329   2.389   0.000   3.718
   47        1.327   2.388   0.000   3.714
   48        1.329   2.390   0.000   3.719
   49        1.328   2.385   0.000   3.714
   50        1.329   2.383   0.000   3.712
   51        1.328   2.387   0.000   3.715
   52        1.358   2.290   0.000   3.648
   53        1.329   2.382   0.000   3.711
   54        1.326   2.389   0.000   3.715
   55        1.326   2.388   0.000   3.714
--------------------------------------------------
tot         52.055 182.752 118.709 353.516
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2        0.000  -0.000   0.000   0.000
    3       -0.000   0.000   0.000  -0.000
    4        0.000  -0.000   0.000   0.000
    5        0.000  -0.000   0.000   0.000
    6       -0.000   0.000   0.000  -0.000
    7       -0.000   0.000   0.000   0.000
    8        0.000  -0.000   0.000   0.000
    9        0.000  -0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000   0.000
   13       -0.000   0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000   0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000   0.000  -0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000  -0.000   0.000   0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000  -0.000   0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000   0.000  -0.000
   41       -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000   0.000   0.000
   46        0.000  -0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000   0.000   0.000   0.000
   51       -0.000   0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000  -0.000   0.000   0.000
   54       -0.000   0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time    0.7033: real time    0.7069
    FORLOC:  cpu time    0.0528: real time    0.0531
    FORNL :  cpu time    4.5940: real time    4.6202
    STRESS:  cpu time   13.7987: real time   13.8785
    FORCOR:  cpu time    0.3575: real time    0.3594
    FORHAR:  cpu time    0.0872: real time    0.0876
    MIXING:  cpu time    0.0110: real time    0.0110
    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   -9865.12941 -9865.12941 -9865.12941   111.34286  -111.34286   111.34286
  Hartree  7612.06505  7612.06505  7612.06505    63.96162   -63.96162    63.96162
  E(xc)   -2320.50393 -2320.50393 -2320.50393    -0.03301     0.03301    -0.03301
  Local   -5128.31681 -5128.31681 -5128.31681  -172.41908   172.41908  -172.41908
  n-local  1923.29021  1927.37526  1932.10213     2.06022    -1.92531     1.98953
  augment  1768.62974  1768.62974  1768.62974     0.07236    -0.07236     0.07236
  Kinetic  4719.68476  4741.67132  4749.17813    -4.10220     4.97029    -4.44456
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.08569     1.08569     1.08569     0.41076    -0.41076     0.41076
  in kB       1.96442     1.96442     1.96442     0.74322    -0.74322     0.74322
  external pressure =        1.96 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.602725095  9.602725095  9.602725095     0.104137106  0.104137106  0.104137106


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.117E+01 -.221E+01 -.221E+01   0.117E+01 0.218E+01 0.218E+01   0.436E-02 0.335E-01 0.335E-01   -.611E-06 -.857E-04 -.857E-04
   0.238E+01 0.258E+01 0.258E+01   -.267E+01 -.281E+01 -.281E+01   0.298E+00 0.269E+00 0.269E+00   -.531E-04 0.667E-05 0.667E-05
   0.221E+01 -.221E+01 0.117E+01   -.218E+01 0.218E+01 -.117E+01   -.335E-01 0.335E-01 -.436E-02   0.857E-04 -.857E-04 0.611E-06
   0.221E+01 0.117E+01 -.221E+01   -.218E+01 -.117E+01 0.218E+01   -.335E-01 -.436E-02 0.335E-01   0.857E-04 0.611E-06 -.857E-04
   -.258E+01 -.238E+01 0.258E+01   0.281E+01 0.267E+01 -.281E+01   -.269E+00 -.298E+00 0.269E+00   -.667E-05 0.531E-04 0.667E-05
   -.258E+01 0.258E+01 -.238E+01   0.281E+01 -.281E+01 0.267E+01   -.269E+00 0.269E+00 -.298E+00   -.667E-05 0.667E-05 0.531E-04
   -.135E+02 0.135E+02 0.135E+02   0.136E+02 -.136E+02 -.136E+02   0.988E-01 -.988E-01 -.988E-01   -.999E-04 0.999E-04 0.999E-04
   0.252E+02 0.187E+02 0.239E+02   -.254E+02 -.165E+02 -.239E+02   0.121E+00 -.226E+01 0.578E-02   0.961E-04 0.791E-03 -.922E-03
   -.424E+02 -.180E+02 0.424E+02   0.426E+02 0.154E+02 -.426E+02   -.187E+00 0.251E+01 0.187E+00   -.925E-04 -.270E-03 0.925E-04
   0.186E+02 -.186E+02 0.659E+01   -.185E+02 0.185E+02 -.442E+01   -.120E+00 0.120E+00 -.217E+01   -.243E-03 0.243E-03 0.272E-03
   0.275E+00 -.275E+00 -.275E+00   -.403E+00 0.403E+00 0.403E+00   0.134E+00 -.134E+00 -.134E+00   0.416E-03 -.416E-03 -.416E-03
   0.346E+02 -.346E+02 -.200E+02   -.347E+02 0.347E+02 0.169E+02   0.235E-01 -.235E-01 0.307E+01   -.667E-03 0.667E-03 0.103E-02
   -.424E+02 0.424E+02 -.180E+02   0.426E+02 -.426E+02 0.154E+02   -.187E+00 0.187E+00 0.251E+01   -.925E-04 0.925E-04 -.270E-03
   -.187E+02 -.252E+02 0.239E+02   0.165E+02 0.254E+02 -.239E+02   0.226E+01 -.121E+00 0.578E-02   -.791E-03 -.961E-04 -.922E-03
   0.180E+02 0.424E+02 0.424E+02   -.154E+02 -.426E+02 -.426E+02   -.251E+01 0.187E+00 0.187E+00   0.270E-03 0.925E-04 0.925E-04
   0.186E+02 0.659E+01 -.186E+02   -.185E+02 -.442E+01 0.185E+02   -.120E+00 -.217E+01 0.120E+00   -.243E-03 0.272E-03 0.243E-03
   -.187E+02 0.239E+02 -.252E+02   0.165E+02 -.239E+02 0.254E+02   0.226E+01 0.578E-02 -.121E+00   -.791E-03 -.922E-03 -.961E-04
   0.252E+02 0.239E+02 0.187E+02   -.254E+02 -.239E+02 -.165E+02   0.121E+00 0.578E-02 -.226E+01   0.961E-04 -.922E-03 0.791E-03
   0.346E+02 -.200E+02 -.346E+02   -.347E+02 0.169E+02 0.347E+02   0.235E-01 0.307E+01 -.235E-01   -.667E-03 0.103E-02 0.667E-03
   -.239E+02 -.252E+02 0.187E+02   0.239E+02 0.254E+02 -.165E+02   -.578E-02 -.121E+00 -.226E+01   0.922E-03 -.961E-04 0.791E-03
   -.239E+02 0.187E+02 -.252E+02   0.239E+02 -.165E+02 0.254E+02   -.578E-02 -.226E+01 -.121E+00   0.922E-03 0.791E-03 -.961E-04
   -.659E+01 -.186E+02 -.186E+02   0.442E+01 0.185E+02 0.185E+02   0.217E+01 0.120E+00 0.120E+00   -.272E-03 0.243E-03 0.243E-03
   0.200E+02 -.346E+02 -.346E+02   -.169E+02 0.347E+02 0.347E+02   -.307E+01 -.235E-01 -.235E-01   -.103E-02 0.667E-03 0.667E-03
   -.188E+03 -.177E+03 0.188E+03   0.188E+03 0.176E+03 -.188E+03   -.486E+00 0.549E+00 0.486E+00   0.309E-04 -.133E-03 -.309E-04
   0.191E+03 -.191E+03 0.198E+03   -.191E+03 0.191E+03 -.198E+03   0.969E-01 -.969E-01 -.283E+00   -.180E-03 0.180E-03 0.103E-02
   0.212E+03 -.212E+03 -.212E+03   -.214E+03 0.214E+03 0.214E+03   0.181E+01 -.181E+01 -.181E+01   -.163E-03 0.163E-03 0.163E-03
   -.198E+03 -.191E+03 -.191E+03   0.198E+03 0.191E+03 0.191E+03   0.283E+00 -.969E-01 -.969E-01   -.103E-02 0.180E-03 0.180E-03
   -.188E+03 0.188E+03 -.177E+03   0.188E+03 -.188E+03 0.176E+03   -.486E+00 0.486E+00 0.549E+00   0.309E-04 -.309E-04 -.133E-03
   0.191E+03 0.198E+03 -.191E+03   -.191E+03 -.198E+03 0.191E+03   0.969E-01 -.283E+00 -.969E-01   -.180E-03 0.103E-02 0.180E-03
   0.177E+03 0.188E+03 0.188E+03   -.176E+03 -.188E+03 -.188E+03   -.549E+00 0.486E+00 0.486E+00   0.133E-03 -.309E-04 -.309E-04
   -.223E+03 0.223E+03 0.223E+03   0.226E+03 -.226E+03 -.226E+03   -.340E+01 0.340E+01 0.340E+01   0.232E-03 -.232E-03 -.232E-03
   -.178E+03 -.172E+03 0.189E+03   0.178E+03 0.172E+03 -.189E+03   -.908E-01 -.802E-02 -.280E+00   0.155E-03 0.197E-04 -.507E-03
   -.185E+03 -.195E+03 -.193E+03   0.185E+03 0.195E+03 0.193E+03   -.360E-01 -.792E-01 0.222E+00   -.380E-04 0.243E-03 0.489E-03
   -.178E+03 0.189E+03 -.172E+03   0.178E+03 -.189E+03 0.172E+03   -.908E-01 -.280E+00 -.802E-02   0.155E-03 -.507E-03 0.197E-04
   -.186E+03 0.196E+03 0.186E+03   0.186E+03 -.196E+03 -.186E+03   -.190E+00 -.505E+00 0.190E+00   0.321E-03 -.300E-03 -.321E-03
   0.195E+03 0.194E+03 0.194E+03   -.194E+03 -.194E+03 -.194E+03   -.230E+00 0.461E-01 0.461E-01   0.898E-03 -.484E-03 -.484E-03
   0.218E+03 0.215E+03 -.218E+03   -.221E+03 -.218E+03 0.221E+03   0.334E+01 0.293E+01 -.334E+01   -.531E-03 0.522E-04 0.531E-03
   0.191E+03 -.176E+03 -.176E+03   -.190E+03 0.177E+03 0.177E+03   -.486E+00 -.104E+00 -.104E+00   -.170E-03 0.371E-03 0.371E-03
   0.193E+03 -.195E+03 0.185E+03   -.193E+03 0.195E+03 -.185E+03   -.222E+00 -.792E-01 0.360E-01   -.489E-03 0.243E-03 0.380E-04
   -.194E+03 -.195E+03 0.194E+03   0.194E+03 0.194E+03 -.194E+03   -.461E-01 0.230E+00 0.461E-01   0.484E-03 -.898E-03 -.484E-03
   -.186E+03 0.186E+03 0.196E+03   0.186E+03 -.186E+03 -.196E+03   -.190E+00 0.190E+00 -.505E+00   0.321E-03 -.321E-03 -.300E-03
   0.172E+03 0.178E+03 0.189E+03   -.172E+03 -.178E+03 -.189E+03   0.802E-02 0.908E-01 -.280E+00   -.197E-04 -.155E-03 -.507E-03
   0.218E+03 -.218E+03 0.215E+03   -.221E+03 0.221E+03 -.218E+03   0.334E+01 -.334E+01 0.293E+01   -.531E-03 0.531E-03 0.522E-04
   0.176E+03 -.191E+03 -.176E+03   -.177E+03 0.190E+03 0.177E+03   0.104E+00 0.486E+00 -.104E+00   -.371E-03 0.170E-03 0.371E-03
   0.193E+03 0.185E+03 -.195E+03   -.193E+03 -.185E+03 0.195E+03   -.222E+00 0.360E-01 -.792E-01   -.489E-03 0.380E-04 0.243E-03
   -.189E+03 0.178E+03 -.172E+03   0.189E+03 -.178E+03 0.172E+03   0.280E+00 0.908E-01 -.802E-02   0.507E-03 -.155E-03 0.197E-04
   -.185E+03 -.193E+03 -.195E+03   0.185E+03 0.193E+03 0.195E+03   -.360E-01 0.222E+00 -.792E-01   -.380E-04 0.489E-03 0.243E-03
   -.189E+03 -.172E+03 0.178E+03   0.189E+03 0.172E+03 -.178E+03   0.280E+00 -.802E-02 0.908E-01   0.507E-03 0.197E-04 -.155E-03
   0.176E+03 -.176E+03 -.191E+03   -.177E+03 0.177E+03 0.190E+03   0.104E+00 -.104E+00 0.486E+00   -.371E-03 0.371E-03 0.170E-03
   -.194E+03 0.194E+03 -.195E+03   0.194E+03 -.194E+03 0.194E+03   -.461E-01 0.461E-01 0.230E+00   0.484E-03 -.484E-03 -.898E-03
   0.172E+03 0.189E+03 0.178E+03   -.172E+03 -.189E+03 -.178E+03   0.802E-02 -.280E+00 0.908E-01   -.197E-04 -.507E-03 -.155E-03
   -.215E+03 -.218E+03 -.218E+03   0.218E+03 0.221E+03 0.221E+03   -.293E+01 -.334E+01 -.334E+01   -.522E-04 0.531E-03 0.531E-03
   -.196E+03 0.186E+03 0.186E+03   0.196E+03 -.186E+03 -.186E+03   0.505E+00 0.190E+00 0.190E+00   0.300E-03 -.321E-03 -.321E-03
   0.195E+03 0.185E+03 -.193E+03   -.195E+03 -.185E+03 0.193E+03   0.792E-01 0.360E-01 0.222E+00   -.243E-03 0.380E-04 0.489E-03
   0.195E+03 -.193E+03 0.185E+03   -.195E+03 0.193E+03 -.185E+03   0.792E-01 0.222E+00 0.360E-01   -.243E-03 0.489E-03 0.380E-04
 -----------------------------------------------------------------------------------------------
   -.138E+01 0.138E+01 0.138E+01   -.284E-12 -.171E-12 0.540E-12   0.138E+01 -.138E+01 -.138E+01   -.275E-02 0.275E-02 0.275E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00179     -0.00220     -0.00220        -0.000459      0.002376      0.002376
      2.38255      7.19245      7.19245         0.000096      0.032539      0.032539
      4.80356     -0.00220      4.79957        -0.002376      0.002376      0.000459
      4.80356      4.79957     -0.00220        -0.002376      0.000459      0.002376
      7.21164      2.41881      7.19245        -0.032539     -0.000096      0.032539
      7.21164      7.19245      2.41881        -0.032539      0.032539     -0.000096
      1.90574      2.89562      2.89562         0.177655     -0.177655     -0.177655
      1.21141      1.19799      6.03455        -0.004414     -0.010805      0.011888
      8.37950      8.39058      6.02459        -0.011289     -0.017610      0.011289
      3.61283      1.18854      8.42674        -0.004681      0.004681      0.001804
      5.99940      8.40468      8.40468         0.006309     -0.006309     -0.006309
      1.22323      3.57813      8.37489        -0.014549      0.014549     -0.030799
      8.37950      6.02459      8.39058        -0.011289      0.011289     -0.017610
      3.60337      3.58995      6.03455         0.010805      0.004414      0.011888
      6.01351      6.02459      6.02459         0.017610      0.011289      0.011289
      3.61283      8.42674      1.18854        -0.004681      0.001804      0.004681
      3.60337      6.03455      3.58995         0.010805      0.011888      0.004414
      1.21141      6.03455      1.19799        -0.004414      0.011888     -0.010805
      1.22323      8.37489      3.57813        -0.014549     -0.030799      0.014549
      8.36954      3.58995      1.19799        -0.011888      0.004414     -0.010805
      8.36954      1.19799      3.58995        -0.011888     -0.010805      0.004414
      5.97735      1.18854      1.18854        -0.001804      0.004681      0.004681
      6.02919      3.57813      3.57813         0.030799      0.014549      0.014549
      1.01390      1.06068      3.78747        -0.009747     -0.008129      0.009747
      6.12740      8.27668      6.14184         0.001326     -0.001326     -0.000312
      3.72118      1.08018      1.08018        -0.034796      0.034796      0.034796
      8.26225      8.27668      8.27668         0.000312     -0.001326     -0.001326
      1.01390      3.78747      1.06068        -0.009747      0.009747     -0.008129
      6.12740      6.14184      8.27668         0.001326     -0.000312     -0.001326
      3.74069      3.78747      3.78747         0.008129      0.009747      0.009747
      8.24015      6.16394      6.16394         0.008175     -0.008175     -0.008175
      1.05931      5.86560      8.50605        -0.016289      0.007577     -0.024352
      3.47755      8.28260      3.45308        -0.012685      0.013332     -0.003127
      1.05931      8.50605      5.86560        -0.016289     -0.024352      0.007577
      3.47777      6.13949      1.32359         0.001875      0.011938     -0.001875
      3.73019      8.52977      8.52977         0.008154      0.008816      0.008816
      1.36739      6.12378      3.43398         0.026532     -0.006191     -0.026532
      3.71436      5.87498      5.87498         0.018180      0.034142      0.034142
      1.34828      8.28260      1.32381         0.003127      0.013332      0.012685
      5.87432      1.07118      8.52977        -0.008816     -0.008154      0.008816
      3.47777      1.32359      6.13949         0.001875     -0.001875      0.011938
      8.53849      3.74205      8.50605        -0.007577      0.016289     -0.024352
      1.36739      3.43398      6.12378         0.026532     -0.026532     -0.006191
      8.52911      1.08700      5.87498        -0.034142     -0.018180      0.034142
      1.34828      1.32381      8.28260         0.003127      0.012685      0.013332
      5.89804      3.74205      5.86560         0.024352      0.016289      0.007577
      3.47755      3.45308      8.28260        -0.012685     -0.003127      0.013332
      5.89804      5.86560      3.74205         0.024352      0.007577      0.016289
      8.52911      5.87498      1.08700        -0.034142      0.034142     -0.018180
      5.87432      8.52977      1.07118        -0.008816      0.008816     -0.008154
      8.53849      8.50605      3.74205        -0.007577     -0.024352      0.016289
      8.28030      3.43398      3.43398         0.006191     -0.026532     -0.026532
      8.26459      1.32359      1.32359        -0.011938     -0.001875     -0.001875
      6.12149      1.32381      3.45308        -0.013332      0.012685     -0.003127
      6.12149      3.45308      1.32381        -0.013332     -0.003127      0.012685
 -----------------------------------------------------------------------------------
    total drift:                               -0.003350      0.003349      0.003349


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.58254906 eV

  energy  without entropy=     -299.58254906  energy(sigma->0) =     -299.58254906
 
 d Force = 0.1503025E-01[ 0.806E-02, 0.220E-01]  d Energy = 0.1548958E-01-0.459E-03
 d Force = 0.2241046E+01[ 0.218E+01, 0.231E+01]  d Ewald  = 0.2241008E+01 0.387E-04


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


    POTLOK:  cpu time    0.3405: real time    0.3423


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


  energy of chain is (eV)         0.000000 for this image         0.000000
  tangential force (eV/A)        -0.277989
  left and right image   0.431075  0.424829 A
 TANGENT                                        CHAIN-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00317      0.00219      0.00219         0.000881      0.000608      0.000608
     -0.00322      0.00045      0.00045        -0.000896      0.000126      0.000126
     -0.00219      0.00219     -0.00317        -0.000608      0.000608     -0.000881
     -0.00219     -0.00317      0.00219        -0.000608     -0.000881      0.000608
     -0.00045      0.00322      0.00045        -0.000126      0.000896      0.000126
     -0.00045      0.00045      0.00322        -0.000126      0.000126      0.000896
     -0.56824      0.56824      0.56824        -0.157965      0.157965      0.157965
     -0.00500     -0.01176     -0.01199        -0.001389     -0.003268     -0.003332
      0.00006      0.00001     -0.00006         0.000018      0.000004     -0.000018
      0.01659     -0.01659     -0.00115         0.004611     -0.004611     -0.000321
      0.00266     -0.00266     -0.00266         0.000740     -0.000740     -0.000740
      0.00057     -0.00057     -0.00632         0.000157     -0.000157     -0.001756
      0.00006     -0.00006      0.00001         0.000018     -0.000018      0.000004
      0.01176      0.00500     -0.01199         0.003268      0.001389     -0.003332
     -0.00001     -0.00006     -0.00006        -0.000004     -0.000018     -0.000018
      0.01659     -0.00115     -0.01659         0.004611     -0.000321     -0.004611
      0.01176     -0.01199      0.00500         0.003268     -0.003332      0.001389
     -0.00500     -0.01199     -0.01176        -0.001389     -0.003332     -0.003268
      0.00057     -0.00632     -0.00057         0.000157     -0.001756     -0.000157
      0.01199      0.00500     -0.01176         0.003332      0.001389     -0.003268
      0.01199     -0.01176      0.00500         0.003332     -0.003268      0.001389
      0.00115     -0.01659     -0.01659         0.000321     -0.004611     -0.004611
      0.00632     -0.00057     -0.00057         0.001756     -0.000157     -0.000157
      0.00699     -0.00593     -0.00699         0.001942     -0.001648     -0.001942
     -0.00055      0.00055     -0.00347        -0.000153      0.000153     -0.000966
      0.07015     -0.07015     -0.07015         0.019500     -0.019500     -0.019500
      0.00347      0.00055      0.00055         0.000966      0.000153      0.000153
      0.00699     -0.00699     -0.00593         0.001942     -0.001942     -0.001648
     -0.00055     -0.00347      0.00055        -0.000153     -0.000966      0.000153
      0.00593     -0.00699     -0.00699         0.001648     -0.001942     -0.001942
      0.00046     -0.00046     -0.00046         0.000128     -0.000128     -0.000128
     -0.00072     -0.00283      0.00181        -0.000200     -0.000786      0.000502
     -0.00092     -0.00101     -0.00297        -0.000256     -0.000282     -0.000826
     -0.00072      0.00181     -0.00283        -0.000200      0.000502     -0.000786
     -0.00087     -0.00920      0.00087        -0.000242     -0.002557      0.000242
      0.00584     -0.00496     -0.00496         0.001625     -0.001378     -0.001378
      0.00219     -0.06234     -0.00219         0.000609     -0.017329     -0.000609
      0.00379      0.00112      0.00112         0.001054      0.000312      0.000312
      0.00297     -0.00101      0.00092         0.000826     -0.000282      0.000256
      0.00496     -0.00584     -0.00496         0.001378     -0.001625     -0.001378
     -0.00087      0.00087     -0.00920        -0.000242      0.000242     -0.002557
      0.00283      0.00072      0.00181         0.000786      0.000200      0.000502
      0.00219     -0.00219     -0.06234         0.000609     -0.000609     -0.017329
     -0.00112     -0.00379      0.00112        -0.000312     -0.001054      0.000312
      0.00297      0.00092     -0.00101         0.000826      0.000256     -0.000282
     -0.00181      0.00072     -0.00283        -0.000502      0.000200     -0.000786
     -0.00092     -0.00297     -0.00101        -0.000256     -0.000826     -0.000282
     -0.00181     -0.00283      0.00072        -0.000502     -0.000786      0.000200
     -0.00112      0.00112     -0.00379        -0.000312      0.000312     -0.001054
      0.00496     -0.00496     -0.00584         0.001378     -0.001378     -0.001625
      0.00283      0.00181      0.00072         0.000786      0.000502      0.000200
      0.06234     -0.00219     -0.00219         0.017329     -0.000609     -0.000609
      0.00920      0.00087      0.00087         0.002557      0.000242      0.000242
      0.00101      0.00092     -0.00297         0.000282      0.000256     -0.000826
      0.00101     -0.00297      0.00092         0.000282     -0.000826      0.000256
 -----------------------------------------------------------------------------------
 CHAIN + TOTAL  (eV/Angst)
 ----------------------------------------------
      0.00042      0.00298      0.00298
     -0.00080      0.03267      0.03267
     -0.00298      0.00298     -0.00042
     -0.00298     -0.00042      0.00298
     -0.03267      0.00080      0.03267
     -0.03267      0.03267      0.00080
      0.01969     -0.01969     -0.01969
     -0.00580     -0.01407      0.00856
     -0.01127     -0.01761      0.01127
     -0.00007      0.00007      0.00148
      0.00705     -0.00705     -0.00705
     -0.01439      0.01439     -0.03255
     -0.01127      0.01127     -0.01761
      0.01407      0.00580      0.00856
      0.01761      0.01127      0.01127
     -0.00007      0.00148      0.00007
      0.01407      0.00856      0.00580
     -0.00580      0.00856     -0.01407
     -0.01439     -0.03255      0.01439
     -0.00856      0.00580     -0.01407
     -0.00856     -0.01407      0.00580
     -0.00148      0.00007      0.00007
      0.03255      0.01439      0.01439
     -0.00780     -0.00978      0.00780
      0.00117     -0.00117     -0.00128
     -0.01530      0.01530      0.01530
      0.00128     -0.00117     -0.00117
     -0.00780      0.00780     -0.00978
      0.00117     -0.00128     -0.00117
      0.00978      0.00780      0.00780
      0.00830     -0.00830     -0.00830
     -0.01649      0.00679     -0.02385
     -0.01294      0.01305     -0.00395
     -0.01649     -0.02385      0.00679
      0.00163      0.00938     -0.00163
      0.00978      0.00744      0.00744
      0.02714     -0.02352     -0.02714
      0.01923      0.03445      0.03445
      0.00395      0.01305      0.01294
     -0.00744     -0.00978      0.00744
      0.00163     -0.00163      0.00938
     -0.00679      0.01649     -0.02385
      0.02714     -0.02714     -0.02352
     -0.03445     -0.01923      0.03445
      0.00395      0.01294      0.01305
      0.02385      0.01649      0.00679
     -0.01294     -0.00395      0.01305
      0.02385      0.00679      0.01649
     -0.03445      0.03445     -0.01923
     -0.00744      0.00744     -0.00978
     -0.00679     -0.02385      0.01649
      0.02352     -0.02714     -0.02714
     -0.00938     -0.00163     -0.00163
     -0.01305      0.01294     -0.00395
     -0.01305     -0.00395      0.01294
 ----------------------------------------------
 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   59.6047: real time   59.8661
    FEWALD:  cpu time    0.0013: real time    0.0013

 real space projection operators:
  total allocation   :      16185.95 KBytes
  max/ min on nodes  :       1381.06       1317.36

    ORTHCH:  cpu time    1.9022: real time    1.9166
     LOOP+:  cpu time  351.8822: real time  353.7739


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


    POTLOK:  cpu time    0.3361: real time    0.3400
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time   25.9322: real time   26.1074
 BZINTS: Fermi energy:  6.992708;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542903
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.6958: real time    0.6992
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time   27.0005: real time   27.1834

 eigenvalue-minimisations  :  7752
 total energy-change (2. order) : 0.2507687E-01  (-0.7406605E-01)
 number of electron     453.0000030 magnetization       0.0000033
 augmentation part      131.9850752 magnetization       0.0000028

 Broyden mixing:
  rms(total) = 0.46568E-01    rms(broyden)= 0.46292E-01
  rms(prec ) = 0.49733E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29595.74131049
  -Hartree energ DENC   =    -22835.66909472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54130965
  PAW double counting   =     63400.03850770   -66243.87251465
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.86036079
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.55748123 eV

  energy without entropy =     -299.55748123  energy(sigma->0) =     -299.55748123


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




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


    POTLOK:  cpu time    0.3023: real time    0.3043
    SETDIJ:  cpu time    0.0269: real time    0.0270
     EDDAV:  cpu time   19.7931: real time   19.9028
 BZINTS: Fermi energy:  6.992130;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.543489
       DOS:  cpu time    0.0034: real time    0.0035
    CHARGE:  cpu time    0.6853: real time    0.6883
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time   20.8179: real time   20.9326

 eigenvalue-minimisations  :  5552
 total energy-change (2. order) :-0.2925796E-01  (-0.3002179E-01)
 number of electron     453.0000031 magnetization       0.0000029
 augmentation part      131.9912101 magnetization       0.0000026

 Broyden mixing:
  rms(total) = 0.30334E-01    rms(broyden)= 0.30315E-01
  rms(prec ) = 0.37836E-01
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29595.74131049
  -Hartree energ DENC   =    -22835.51538297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53760124
  PAW double counting   =     63405.33758666   -66249.14783867
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.06337702
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58673919 eV

  energy without entropy =     -299.58673919  energy(sigma->0) =     -299.58673919


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




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


    POTLOK:  cpu time    0.3251: real time    0.3271
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   22.2220: real time   22.3471
 BZINTS: Fermi energy:  6.992754;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.541371
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7020: real time    0.7051
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time   23.2864: real time   23.4169

 eigenvalue-minimisations  :  6464
 total energy-change (2. order) :-0.2376845E-02  (-0.1501238E-02)
 number of electron     453.0000030 magnetization       0.0000028
 augmentation part      131.9836235 magnetization       0.0000029

 Broyden mixing:
  rms(total) = 0.61101E-01    rms(broyden)= 0.61074E-01
  rms(prec ) = 0.88008E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4442
  0.7172  0.1711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29595.74131049
  -Hartree energ DENC   =    -22835.73037812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54444670
  PAW double counting   =     63404.21415894   -66248.06813525
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.81387987
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58911604 eV

  energy without entropy =     -299.58911604  energy(sigma->0) =     -299.58911604


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




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


    POTLOK:  cpu time    0.3105: real time    0.3126
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   21.5247: real time   21.6458
 BZINTS: Fermi energy:  6.992542;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542464
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.7068: real time    0.7101
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time   22.5807: real time   22.7073

 eigenvalue-minimisations  :  6256
 total energy-change (2. order) : 0.2797864E-02  (-0.7415557E-03)
 number of electron     453.0000030 magnetization       0.0000026
 augmentation part      131.9835284 magnetization       0.0000025

 Broyden mixing:
  rms(total) = 0.18874E-01    rms(broyden)= 0.18827E-01
  rms(prec ) = 0.23329E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4858
  0.6551  0.6551  0.1472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29595.74131049
  -Hartree energ DENC   =    -22835.70387257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54370974
  PAW double counting   =     63403.68263367   -66247.53506069
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.83839989
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58631817 eV

  energy without entropy =     -299.58631817  energy(sigma->0) =     -299.58631817


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




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


    POTLOK:  cpu time    0.3172: real time    0.3191
    SETDIJ:  cpu time    0.0272: real time    0.0273
     EDDAV:  cpu time   21.6254: real time   21.7463
 BZINTS: Fermi energy:  6.992623;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.544039
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.7121: real time    0.7159
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time   22.6926: real time   22.8194

 eigenvalue-minimisations  :  6304
 total energy-change (2. order) :-0.1653259E-02  (-0.1286750E-03)
 number of electron     453.0000031 magnetization       0.0000022
 augmentation part      131.9882145 magnetization       0.0000018

 Broyden mixing:
  rms(total) = 0.22070E-01    rms(broyden)= 0.22059E-01
  rms(prec ) = 0.29638E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6153
  1.0749  1.0749  0.1363  0.1752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29595.74131049
  -Hartree energ DENC   =    -22835.57872711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54012944
  PAW double counting   =     63403.06206051   -66246.89133579
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.98477006
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58797143 eV

  energy without entropy =     -299.58797143  energy(sigma->0) =     -299.58797143


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




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


    POTLOK:  cpu time    0.3183: real time    0.3204
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   21.2211: real time   21.3386
 BZINTS: Fermi energy:  6.991636;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542770
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.6887: real time    0.6917
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time   22.2656: real time   22.3883

 eigenvalue-minimisations  :  6112
 total energy-change (2. order) : 0.1256818E-02  (-0.5901396E-04)
 number of electron     453.0000030 magnetization       0.0000019
 augmentation part      131.9948490 magnetization       0.0000016

 Broyden mixing:
  rms(total) = 0.94976E-02    rms(broyden)= 0.94890E-02
  rms(prec ) = 0.11465E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7006
  1.3071  1.3071  0.5816  0.1716  0.1356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29595.74131049
  -Hartree energ DENC   =    -22835.39427610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53500704
  PAW double counting   =     63401.39650787   -66245.19112488
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.19750011
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58671462 eV

  energy without entropy =     -299.58671462  energy(sigma->0) =     -299.58671462


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




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


    POTLOK:  cpu time    0.3264: real time    0.3286
    SETDIJ:  cpu time    0.0274: real time    0.0275
     EDDAV:  cpu time   21.4828: real time   21.6008
 BZINTS: Fermi energy:  6.992953;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.543327
       DOS:  cpu time    0.0034: real time    0.0035
    CHARGE:  cpu time    0.6979: real time    0.7012
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time   22.5452: real time   22.6689

 eigenvalue-minimisations  :  6224
 total energy-change (2. order) :-0.3790146E-03  (-0.3665199E-04)
 number of electron     453.0000031 magnetization       0.0000014
 augmentation part      131.9828117 magnetization       0.0000011

 Broyden mixing:
  rms(total) = 0.11267E-01    rms(broyden)= 0.11262E-01
  rms(prec ) = 0.15749E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7810
  2.1981  1.1044  0.8818  0.1353  0.1689  0.1972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29595.74131049
  -Hartree energ DENC   =    -22835.73245138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54455173
  PAW double counting   =     63401.16869641   -66245.02118982
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.81137215
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58709363 eV

  energy without entropy =     -299.58709363  energy(sigma->0) =     -299.58709363


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




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


    POTLOK:  cpu time    0.3058: real time    0.3078
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time   21.8003: real time   21.9237
 BZINTS: Fermi energy:  6.993437;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542953
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.6887: real time    0.6919
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time   22.8323: real time   22.9611

 eigenvalue-minimisations  :  6336
 total energy-change (2. order) : 0.3004910E-03  (-0.2500992E-04)
 number of electron     453.0000030 magnetization       0.0000012
 augmentation part      131.9742818 magnetization       0.0000010

 Broyden mixing:
  rms(total) = 0.46095E-02    rms(broyden)= 0.46031E-02
  rms(prec ) = 0.64626E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7404
  2.3975  0.9657  0.9657  0.3602  0.1354  0.1918  0.1668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29595.74131049
  -Hartree energ DENC   =    -22835.94700996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.55054760
  PAW double counting   =     63400.47781650   -66244.36749685
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.56532200
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58679314 eV

  energy without entropy =     -299.58679314  energy(sigma->0) =     -299.58679314


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




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


    POTLOK:  cpu time    0.2963: real time    0.2981
    SETDIJ:  cpu time    0.0269: real time    0.0270
     EDDAV:  cpu time   18.5017: real time   18.6073
 BZINTS: Fermi energy:  6.992311;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542945
       DOS:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time   18.8282: real time   18.9358

 eigenvalue-minimisations  :  5088
 total energy-change (2. order) :-0.9665710E-05  (-0.5183701E-05)
 number of electron     453.0000030 magnetization       0.0000012
 augmentation part      131.9742818 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29595.74131049
  -Hartree energ DENC   =    -22835.58803220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54044098
  PAW double counting   =     63399.71260641   -66243.54080330
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.97568628
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58680280 eV

  energy without entropy =     -299.58680280  energy(sigma->0) =     -299.58680280


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406  0.9804  0.9698
  (the norm of the test charge is              1.0000)
       1 -74.4668       2 -74.3438       3 -74.4668       4 -74.4668       5 -74.3438
       6 -74.3438       7 -74.5917       8 -66.6042       9 -66.5639      10 -66.5904
      11 -66.5536      12 -66.4938      13 -66.5639      14 -66.6042      15 -66.5639
      16 -66.5904      17 -66.6042      18 -66.6042      19 -66.4938      20 -66.6042
      21 -66.6042      22 -66.5904      23 -66.4938      24 -85.5924      25 -85.6098
      26 -85.1913      27 -85.6098      28 -85.5924      29 -85.6098      30 -85.5924
      31 -85.0822      32 -85.4122      33 -85.5898      34 -85.4122      35 -85.5510
      36 -85.5513      37 -85.1117      38 -85.4210      39 -85.5898      40 -85.5513
      41 -85.5510      42 -85.4122      43 -85.1117      44 -85.4210      45 -85.5898
      46 -85.4122      47 -85.5898      48 -85.4122      49 -85.4210      50 -85.5513
      51 -85.4122      52 -85.1117      53 -85.5510      54 -85.5898      55 -85.5898
 
 
 
 E-fermi :   6.9923     XC(G=0): -10.6658     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6773      1.00000
      2     -51.6768      1.00000
      3     -51.6768      1.00000
      4     -51.6757      1.00000
      5     -51.6757      1.00000
      6     -51.6752      1.00000
      7     -51.6242      1.00000
      8     -51.6239      1.00000
      9     -51.6239      1.00000
     10     -51.6216      1.00000
     11     -51.6216      1.00000
     12     -51.6214      1.00000
     13     -51.6201      1.00000
     14     -51.6201      1.00000
     15     -51.6194      1.00000
     16     -51.6183      1.00000
     17     -51.6154      1.00000
     18     -51.6154      1.00000
     19     -51.6153      1.00000
     20     -51.6115      1.00000
     21     -51.6115      1.00000
     22     -51.6080      1.00000
     23     -51.6074      1.00000
     24     -51.6074      1.00000
     25     -51.5981      1.00000
     26     -51.5981      1.00000
     27     -51.5967      1.00000
     28     -51.5937      1.00000
     29     -51.5934      1.00000
     30     -51.5934      1.00000
     31     -51.5926      1.00000
     32     -51.5926      1.00000
     33     -51.5924      1.00000
     34     -51.5752      1.00000
     35     -51.5752      1.00000
     36     -51.5724      1.00000
     37     -51.5578      1.00000
     38     -51.5576      1.00000
     39     -51.5576      1.00000
     40     -51.5564      1.00000
     41     -51.5561      1.00000
     42     -51.5561      1.00000
     43     -51.5300      1.00000
     44     -51.5300      1.00000
     45     -51.5300      1.00000
     46     -51.4538      1.00000
     47     -51.4538      1.00000
     48     -51.4538      1.00000
     49      -8.7868      1.00000
     50      -7.9509      1.00000
     51      -7.9239      1.00000
     52      -7.9239      1.00000
     53      -7.8886      1.00000
     54      -7.8886      1.00000
     55      -7.8293      1.00000
     56      -7.1969      1.00000
     57      -6.9610      1.00000
     58      -6.9610      1.00000
     59      -6.9049      1.00000
     60      -6.8544      1.00000
     61      -6.8544      1.00000
     62      -6.7844      1.00000
     63      -6.7844      1.00000
     64      -6.7470      1.00000
     65      -6.7225      1.00000
     66      -6.7225      1.00000
     67      -6.5627      1.00000
     68      -6.5154      1.00000
     69      -6.5154      1.00000
     70      -6.4463      1.00000
     71      -6.3463      1.00000
     72      -6.3463      1.00000
     73      -6.2108      1.00000
     74      -6.2108      1.00000
     75      -6.1758      1.00000
     76      -6.0824      1.00000
     77      -6.0451      1.00000
     78      -5.8452      1.00000
     79      -5.8452      1.00000
     80      -5.7901      1.00000
     81      -1.5944      1.00000
     82      -0.7966      1.00000
     83      -0.3207      1.00000
     84      -0.2392      1.00000
     85      -0.2392      1.00000
     86       0.0118      1.00000
     87       0.0118      1.00000
     88       0.0540      1.00000
     89       0.1419      1.00000
     90       0.1419      1.00000
     91       0.3949      1.00000
     92       0.3949      1.00000
     93       0.4750      1.00000
     94       0.5827      1.00000
     95       0.5827      1.00000
     96       0.7591      1.00000
     97       0.9748      1.00000
     98       0.9748      1.00000
     99       1.0332      1.00000
    100       1.0332      1.00000
    101       1.0412      1.00000
    102       1.1295      1.00000
    103       1.1679      1.00000
    104       1.1679      1.00000
    105       1.4067      1.00000
    106       1.7347      1.00000
    107       1.7347      1.00000
    108       1.8027      1.00000
    109       1.8027      1.00000
    110       1.8186      1.00000
    111       1.8392      1.00000
    112       1.9261      1.00000
    113       1.9261      1.00000
    114       1.9458      1.00000
    115       1.9458      1.00000
    116       1.9555      1.00000
    117       1.9732      1.00000
    118       1.9792      1.00000
    119       1.9792      1.00000
    120       2.0455      1.00000
    121       2.0636      1.00000
    122       2.0636      1.00000
    123       2.0833      1.00000
    124       2.0833      1.00000
    125       2.0841      1.00000
    126       2.1912      1.00000
    127       2.2148      1.00000
    128       2.2801      1.00000
    129       2.2801      1.00000
    130       2.3502      1.00000
    131       2.3502      1.00000
    132       2.4838      1.00000
    133       2.4838      1.00000
    134       2.5264      1.00000
    135       2.5264      1.00000
    136       2.7334      1.00000
    137       2.8647      1.00000
    138       2.8853      1.00000
    139       2.8853      1.00000
    140       2.9234      1.00000
    141       2.9651      1.00000
    142       2.9651      1.00000
    143       2.9956      1.00000
    144       3.0200      1.00000
    145       3.0200      1.00000
    146       3.0259      1.00000
    147       3.0574      1.00000
    148       3.0574      1.00000
    149       3.0787      1.00000
    150       3.0787      1.00000
    151       3.2096      1.00000
    152       3.2273      1.00000
    153       3.2445      1.00000
    154       3.2445      1.00000
    155       3.4534      1.00000
    156       3.4534      1.00000
    157       3.5992      1.00000
    158       3.6192      1.00000
    159       3.8711      1.00000
    160       3.9562      1.00000
    161       3.9562      1.00000
    162       4.0872      1.00000
    163       4.0872      1.00000
    164       4.1779      1.00000
    165       4.2096      1.00000
    166       4.2164      1.00000
    167       4.2164      1.00000
    168       4.4600      1.00000
    169       4.4762      1.00000
    170       4.4762      1.00000
    171       4.7016      1.00000
    172       4.7277      1.00000
    173       4.7277      1.00000
    174       4.7958      1.00000
    175       4.7958      1.00000
    176       4.8626      1.00000
    177       5.1160      1.00000
    178       5.1160      1.00000
    179       5.1561      1.00000
    180       5.1561      1.00000
    181       5.2154      1.00000
    182       5.3017      1.00000
    183       5.3017      1.00000
    184       5.3132      1.00000
    185       5.3450      1.00000
    186       5.5542      1.00000
    187       5.5853      1.00000
    188       5.5853      1.00000
    189       5.6185      1.00000
    190       5.6260      1.00000
    191       5.6260      1.00000
    192       5.6340      1.00000
    193       5.6409      1.00000
    194       5.6484      1.00000
    195       5.6484      1.00000
    196       5.6619      1.00000
    197       5.6619      1.00000
    198       5.6641      1.00000
    199       5.6670      1.00000
    200       5.6670      1.00000
    201       5.7036      1.00000
    202       5.7036      1.00000
    203       5.7041      1.00000
    204       5.7484      1.00000
    205       5.7484      1.00000
    206       5.7711      1.00000
    207       5.7870      1.00000
    208       5.8068      1.00000
    209       5.8068      1.00000
    210       5.8865      1.00000
    211       5.8865      1.00000
    212       5.9549      1.00000
    213       5.9992      1.00000
    214       5.9992      1.00000
    215       6.0716      1.00000
    216       6.1255      1.00000
    217       6.1255      1.00000
    218       6.1603      1.00000
    219       6.2603      1.00000
    220       6.2603      1.00000
    221       6.2751      1.00000
    222       6.3684      1.00000
    223       6.3684      1.00000
    224       6.3696      1.00000
    225       6.5493      1.18118
    226       6.5658      1.19146
    227       6.6020      1.20364
    228       6.6020      1.20482
    229       6.6295      0.84510
    230       6.6295      0.81722
    231       6.6896      0.58582
    232       6.7639      0.36734
    233       6.7639      0.29349
    234       6.9642      0.00512
    235       6.9642      0.00411
    236       6.9725      0.00187
    237       7.9789      0.00000
    238       7.9789      0.00000
    239       7.9895      0.00000
    240       8.0128      0.00000
    241       8.0128      0.00000
    242       8.0744      0.00000
    243       8.1066      0.00000
    244       8.1140      0.00000
    245       8.1140      0.00000
    246       8.1173      0.00000
    247       8.1783      0.00000
    248       8.1783      0.00000
    249       8.2187      0.00000
    250       8.2187      0.00000
    251       8.2307      0.00000
    252       8.4096      0.00000
    253       8.4096      0.00000
    254       8.4600      0.00000
    255       8.4600      0.00000
    256       8.4775      0.00000
    257       8.6964      0.00000
    258       8.9226      0.00000
    259       9.2368      0.00000
    260       9.2368      0.00000
    261       9.7678      0.00000
    262      10.7041      0.00000
    263      10.8588      0.00000
    264      10.8588      0.00000
    265      10.8980      0.00000
    266      11.0547      0.00000
    267      11.0547      0.00000
    268      11.2349      0.00000
    269      11.2349      0.00000
    270      11.3523      0.00000
    271      11.4525      0.00000
    272      11.4525      0.00000
    273      11.6987      0.00000
    274      11.6987      0.00000
    275      11.7620      0.00000
    276      11.8997      0.00000
    277      12.0114      0.00000
    278      12.1177      0.00000
    279      12.1177      0.00000
    280      12.3855      0.00000
    281      12.4014      0.00000
    282      12.4014      0.00000
    283      12.5197      0.00000
    284      12.6227      0.00000
    285      12.6227      0.00000
    286      12.7109      0.00000
    287      12.8063      0.00000
    288      12.8063      0.00000
    289      12.8769      0.00000
    290      12.9776      0.00000
    291      12.9776      0.00000
    292      13.0177      0.00000
    293      13.0177      0.00000
    294      13.0488      0.00000
    295      13.0753      0.00000
    296      13.0777      0.00000
    297      13.0777      0.00000
    298      13.1634      0.00000
    299      13.1634      0.00000
    300      13.2829      0.00000
    301      13.2829      0.00000
    302      13.3672      0.00000
    303      13.6028      0.00000
    304      13.6028      0.00000
    305      13.6589      0.00000
    306      13.7346      0.00000
    307      13.9126      0.00000
    308      13.9126      0.00000
    309      13.9796      0.00000
    310      13.9796      0.00000
    311      14.6696      0.00000
    312      14.6696      0.00000
    313      14.7353      0.00000
    314      14.7353      0.00000
    315      14.8444      0.00000
    316      14.8933      0.00000
    317      14.9179      0.00000
    318      14.9252      0.00000
    319      14.9252      0.00000
    320      15.0282      0.00000
    321      15.1930      0.00000
    322      15.2246      0.00000
    323      15.2246      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6773      1.00000
      2     -51.6769      1.00000
      3     -51.6768      1.00000
      4     -51.6757      1.00000
      5     -51.6757      1.00000
      6     -51.6752      1.00000
      7     -51.6241      1.00000
      8     -51.6239      1.00000
      9     -51.6239      1.00000
     10     -51.6217      1.00000
     11     -51.6216      1.00000
     12     -51.6214      1.00000
     13     -51.6201      1.00000
     14     -51.6201      1.00000
     15     -51.6194      1.00000
     16     -51.6183      1.00000
     17     -51.6154      1.00000
     18     -51.6154      1.00000
     19     -51.6153      1.00000
     20     -51.6115      1.00000
     21     -51.6115      1.00000
     22     -51.6081      1.00000
     23     -51.6074      1.00000
     24     -51.6074      1.00000
     25     -51.5981      1.00000
     26     -51.5981      1.00000
     27     -51.5967      1.00000
     28     -51.5937      1.00000
     29     -51.5935      1.00000
     30     -51.5934      1.00000
     31     -51.5926      1.00000
     32     -51.5926      1.00000
     33     -51.5924      1.00000
     34     -51.5752      1.00000
     35     -51.5752      1.00000
     36     -51.5724      1.00000
     37     -51.5578      1.00000
     38     -51.5576      1.00000
     39     -51.5576      1.00000
     40     -51.5564      1.00000
     41     -51.5561      1.00000
     42     -51.5561      1.00000
     43     -51.5300      1.00000
     44     -51.5300      1.00000
     45     -51.5300      1.00000
     46     -51.4538      1.00000
     47     -51.4538      1.00000
     48     -51.4538      1.00000
     49      -8.5606      1.00000
     50      -8.5169      1.00000
     51      -7.8938      1.00000
     52      -7.8906      1.00000
     53      -7.8569      1.00000
     54      -7.8517      1.00000
     55      -7.3803      1.00000
     56      -7.3000      1.00000
     57      -7.1740      1.00000
     58      -7.0955      1.00000
     59      -7.0781      1.00000
     60      -6.9459      1.00000
     61      -6.7510      1.00000
     62      -6.7247      1.00000
     63      -6.6894      1.00000
     64      -6.6494      1.00000
     65      -6.6367      1.00000
     66      -6.6059      1.00000
     67      -6.5637      1.00000
     68      -6.4692      1.00000
     69      -6.4518      1.00000
     70      -6.3841      1.00000
     71      -6.3461      1.00000
     72      -6.3461      1.00000
     73      -6.3015      1.00000
     74      -6.2985      1.00000
     75      -6.2585      1.00000
     76      -6.0490      1.00000
     77      -5.9423      1.00000
     78      -5.9145      1.00000
     79      -5.8653      1.00000
     80      -5.8340      1.00000
     81      -1.0599      1.00000
     82      -1.0125      1.00000
     83      -0.5558      1.00000
     84      -0.3995      1.00000
     85      -0.0090      1.00000
     86       0.0140      1.00000
     87       0.0983      1.00000
     88       0.1727      1.00000
     89       0.2050      1.00000
     90       0.2100      1.00000
     91       0.2465      1.00000
     92       0.2579      1.00000
     93       0.2999      1.00000
     94       0.3182      1.00000
     95       0.5137      1.00000
     96       0.5908      1.00000
     97       0.6102      1.00000
     98       0.9711      1.00000
     99       1.1065      1.00000
    100       1.1759      1.00000
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    102       1.2162      1.00000
    103       1.2942      1.00000
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    111       1.7401      1.00000
    112       1.8015      1.00000
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    116       1.8523      1.00000
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    138       2.7613      1.00000
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    140       2.8692      1.00000
    141       2.9191      1.00000
    142       2.9630      1.00000
    143       2.9905      1.00000
    144       3.0277      1.00000
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    150       3.1975      1.00000
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    157       3.5556      1.00000
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    159       3.8731      1.00000
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    162       4.0100      1.00000
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    166       4.1381      1.00000
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    169       4.2854      1.00000
    170       4.2869      1.00000
    171       4.3215      1.00000
    172       4.3641      1.00000
    173       4.7649      1.00000
    174       4.7824      1.00000
    175       4.8940      1.00000
    176       4.9277      1.00000
    177       5.1072      1.00000
    178       5.1389      1.00000
    179       5.2787      1.00000
    180       5.3232      1.00000
    181       5.3328      1.00000
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    183       5.3699      1.00000
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    185       5.4456      1.00000
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    188       5.5087      1.00000
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    198       5.6581      1.00000
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    200       5.6729      1.00000
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    210       5.8087      1.00000
    211       5.8344      1.00000
    212       5.9254      1.00000
    213       5.9542      1.00000
    214       5.9854      1.00000
    215       6.0026      1.00000
    216       6.0809      1.00000
    217       6.1317      1.00000
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    220       6.1927      1.00000
    221       6.2372      1.00000
    222       6.2987      1.00000
    223       6.3327      1.00000
    224       6.3759      1.00000
    225       6.7600      1.04496
    226       6.7761      0.95793
    227       6.8173      0.87551
    228       6.9309      0.48917
    229       7.1468      0.05311
    230       7.1616      0.04510
    231       7.1807      0.02891
    232       7.2227      0.00793
    233       7.3071     -0.00293
    234       7.3206     -0.00026
    235       7.3806     -0.00032
    236       7.3898     -0.00015
    237       7.4537      0.00000
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    250       8.1265      0.00000
    251       8.1734      0.00000
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    253       8.2509      0.00000
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    255       8.3287      0.00000
    256       8.4083      0.00000
    257       9.4525      0.00000
    258       9.6288      0.00000
    259       9.9339      0.00000
    260      10.0398      0.00000
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    262      10.3137      0.00000
    263      10.3386      0.00000
    264      10.4579      0.00000
    265      10.4790      0.00000
    266      10.6841      0.00000
    267      11.0572      0.00000
    268      11.2050      0.00000
    269      11.2061      0.00000
    270      11.2828      0.00000
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    279      12.1635      0.00000
    280      12.2272      0.00000
    281      12.4739      0.00000
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    283      12.6576      0.00000
    284      12.7689      0.00000
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    294      13.0833      0.00000
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    307      13.8325      0.00000
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    310      13.9989      0.00000
    311      14.0125      0.00000
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    320      14.6503      0.00000
    321      14.7362      0.00000
    322      14.8244      0.00000
    323      14.8915      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6773      1.00000
      2     -51.6769      1.00000
      3     -51.6768      1.00000
      4     -51.6757      1.00000
      5     -51.6757      1.00000
      6     -51.6752      1.00000
      7     -51.6241      1.00000
      8     -51.6239      1.00000
      9     -51.6239      1.00000
     10     -51.6217      1.00000
     11     -51.6216      1.00000
     12     -51.6214      1.00000
     13     -51.6201      1.00000
     14     -51.6201      1.00000
     15     -51.6194      1.00000
     16     -51.6183      1.00000
     17     -51.6154      1.00000
     18     -51.6154      1.00000
     19     -51.6152      1.00000
     20     -51.6115      1.00000
     21     -51.6115      1.00000
     22     -51.6081      1.00000
     23     -51.6074      1.00000
     24     -51.6074      1.00000
     25     -51.5981      1.00000
     26     -51.5981      1.00000
     27     -51.5967      1.00000
     28     -51.5937      1.00000
     29     -51.5935      1.00000
     30     -51.5935      1.00000
     31     -51.5926      1.00000
     32     -51.5926      1.00000
     33     -51.5924      1.00000
     34     -51.5752      1.00000
     35     -51.5752      1.00000
     36     -51.5724      1.00000
     37     -51.5578      1.00000
     38     -51.5576      1.00000
     39     -51.5576      1.00000
     40     -51.5564      1.00000
     41     -51.5561      1.00000
     42     -51.5561      1.00000
     43     -51.5300      1.00000
     44     -51.5300      1.00000
     45     -51.5300      1.00000
     46     -51.4538      1.00000
     47     -51.4538      1.00000
     48     -51.4538      1.00000
     49      -8.3671      1.00000
     50      -8.3311      1.00000
     51      -8.3232      1.00000
     52      -8.2834      1.00000
     53      -7.6006      1.00000
     54      -7.5515      1.00000
     55      -7.5283      1.00000
     56      -7.4492      1.00000
     57      -7.1148      1.00000
     58      -7.1025      1.00000
     59      -7.0627      1.00000
     60      -6.9116      1.00000
     61      -6.6730      1.00000
     62      -6.6583      1.00000
     63      -6.6158      1.00000
     64      -6.6004      1.00000
     65      -6.5831      1.00000
     66      -6.5644      1.00000
     67      -6.5330      1.00000
     68      -6.5271      1.00000
     69      -6.4702      1.00000
     70      -6.4271      1.00000
     71      -6.4200      1.00000
     72      -6.3732      1.00000
     73      -6.3556      1.00000
     74      -6.2850      1.00000
     75      -6.2596      1.00000
     76      -6.0422      1.00000
     77      -5.9525      1.00000
     78      -5.9208      1.00000
     79      -5.8860      1.00000
     80      -5.8474      1.00000
     81      -0.8187      1.00000
     82      -0.7367      1.00000
     83      -0.6791      1.00000
     84      -0.5579      1.00000
     85      -0.3454      1.00000
     86      -0.2984      1.00000
     87      -0.2277      1.00000
     88       0.2259      1.00000
     89       0.3045      1.00000
     90       0.3324      1.00000
     91       0.3618      1.00000
     92       0.4707      1.00000
     93       0.6307      1.00000
     94       0.6529      1.00000
     95       0.6836      1.00000
     96       0.7127      1.00000
     97       0.8201      1.00000
     98       0.9062      1.00000
     99       0.9172      1.00000
    100       0.9713      1.00000
    101       1.1343      1.00000
    102       1.1397      1.00000
    103       1.1465      1.00000
    104       1.1764      1.00000
    105       1.2146      1.00000
    106       1.2340      1.00000
    107       1.2618      1.00000
    108       1.2668      1.00000
    109       1.3236      1.00000
    110       1.3776      1.00000
    111       1.4497      1.00000
    112       1.5792      1.00000
    113       1.8733      1.00000
    114       1.9438      1.00000
    115       1.9696      1.00000
    116       1.9929      1.00000
    117       1.9954      1.00000
    118       2.0236      1.00000
    119       2.0830      1.00000
    120       2.1427      1.00000
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    122       2.2918      1.00000
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    125       2.4910      1.00000
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    127       2.5515      1.00000
    128       2.5732      1.00000
    129       2.6177      1.00000
    130       2.6265      1.00000
    131       2.6828      1.00000
    132       2.7064      1.00000
    133       2.7161      1.00000
    134       2.7228      1.00000
    135       2.7348      1.00000
    136       2.7388      1.00000
    137       2.7744      1.00000
    138       2.7886      1.00000
    139       2.7994      1.00000
    140       2.8069      1.00000
    141       2.8214      1.00000
    142       2.8673      1.00000
    143       2.9037      1.00000
    144       2.9067      1.00000
    145       2.9365      1.00000
    146       3.0269      1.00000
    147       3.0532      1.00000
    148       3.0620      1.00000
    149       3.0851      1.00000
    150       3.1506      1.00000
    151       3.2078      1.00000
    152       3.2543      1.00000
    153       3.3170      1.00000
    154       3.4030      1.00000
    155       3.4356      1.00000
    156       3.6783      1.00000
    157       3.7417      1.00000
    158       3.8609      1.00000
    159       3.8660      1.00000
    160       3.9212      1.00000
    161       3.9327      1.00000
    162       4.0183      1.00000
    163       4.0877      1.00000
    164       4.1026      1.00000
    165       4.1373      1.00000
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    167       4.2008      1.00000
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    169       4.2854      1.00000
    170       4.3117      1.00000
    171       4.3849      1.00000
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    173       4.8529      1.00000
    174       4.8962      1.00000
    175       4.9215      1.00000
    176       4.9277      1.00000
    177       5.1987      1.00000
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    179       5.2347      1.00000
    180       5.2476      1.00000
    181       5.2755      1.00000
    182       5.3251      1.00000
    183       5.3721      1.00000
    184       5.4080      1.00000
    185       5.4361      1.00000
    186       5.4578      1.00000
    187       5.4587      1.00000
    188       5.4735      1.00000
    189       5.5428      1.00000
    190       5.5571      1.00000
    191       5.5785      1.00000
    192       5.6002      1.00000
    193       5.6081      1.00000
    194       5.6093      1.00000
    195       5.6446      1.00000
    196       5.6495      1.00000
    197       5.6526      1.00000
    198       5.6536      1.00000
    199       5.6632      1.00000
    200       5.6735      1.00000
    201       5.6760      1.00000
    202       5.6833      1.00000
    203       5.6967      1.00000
    204       5.7100      1.00000
    205       5.7138      1.00000
    206       5.7221      1.00000
    207       5.7285      1.00000
    208       5.7300      1.00000
    209       5.7798      1.00000
    210       5.8521      1.00000
    211       5.9018      1.00000
    212       5.9191      1.00000
    213       5.9260      1.00000
    214       5.9417      1.00000
    215       5.9449      1.00000
    216       5.9872      1.00000
    217       5.9931      1.00000
    218       5.9958      1.00000
    219       6.0324      1.00000
    220       6.0511      1.00000
    221       6.2170      1.00000
    222       6.2213      1.00000
    223       6.2799      1.00000
    224       6.3733      1.00000
    225       7.1255      0.30811
    226       7.1817      0.16873
    227       7.1987      0.08702
    228       7.2378     -0.03480
    229       7.2726     -0.00787
    230       7.2748     -0.00645
    231       7.3920     -0.02842
    232       7.4056     -0.02186
    233       7.4241     -0.01448
    234       7.4702     -0.00076
    235       7.4953     -0.00055
    236       7.5062     -0.00026
    237       7.5496      0.00000
    238       7.6023      0.00000
    239       7.6146      0.00000
    240       7.6222      0.00000
    241       7.6639      0.00000
    242       7.6701      0.00000
    243       7.7046      0.00000
    244       7.7089      0.00000
    245       7.7237      0.00000
    246       7.7443      0.00000
    247       7.7448      0.00000
    248       7.7702      0.00000
    249       7.8072      0.00000
    250       7.8697      0.00000
    251       7.8791      0.00000
    252       7.9911      0.00000
    253       8.0820      0.00000
    254       8.1305      0.00000
    255       8.2421      0.00000
    256       8.2717      0.00000
    257       9.6763      0.00000
    258      10.0152      0.00000
    259      10.0675      0.00000
    260      10.0930      0.00000
    261      10.1811      0.00000
    262      10.3524      0.00000
    263      10.4190      0.00000
    264      10.5616      0.00000
    265      10.5932      0.00000
    266      10.6316      0.00000
    267      10.7404      0.00000
    268      10.8633      0.00000
    269      10.9319      0.00000
    270      10.9365      0.00000
    271      11.0526      0.00000
    272      11.1394      0.00000
    273      11.1963      0.00000
    274      11.4330      0.00000
    275      11.4596      0.00000
    276      11.7822      0.00000
    277      11.9776      0.00000
    278      12.0456      0.00000
    279      12.0918      0.00000
    280      12.1854      0.00000
    281      12.3172      0.00000
    282      12.4341      0.00000
    283      12.4557      0.00000
    284      12.6113      0.00000
    285      12.7702      0.00000
    286      12.8085      0.00000
    287      12.8224      0.00000
    288      12.8696      0.00000
    289      12.8773      0.00000
    290      12.9966      0.00000
    291      13.0017      0.00000
    292      13.1006      0.00000
    293      13.1402      0.00000
    294      13.1665      0.00000
    295      13.2913      0.00000
    296      13.2979      0.00000
    297      13.3530      0.00000
    298      13.3904      0.00000
    299      13.3986      0.00000
    300      13.4456      0.00000
    301      13.4482      0.00000
    302      13.5464      0.00000
    303      13.5617      0.00000
    304      13.6049      0.00000
    305      13.6525      0.00000
    306      13.7102      0.00000
    307      13.7462      0.00000
    308      13.8204      0.00000
    309      13.8361      0.00000
    310      13.8543      0.00000
    311      13.9424      0.00000
    312      14.0286      0.00000
    313      14.2881      0.00000
    314      14.3404      0.00000
    315      14.4063      0.00000
    316      14.5539      0.00000
    317      14.5751      0.00000
    318      14.6114      0.00000
    319      14.8162      0.00000
    320      14.8910      0.00000
    321      14.9894      0.00000
    322      15.0309      0.00000
    323      15.0910      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6772      1.00000
      2     -51.6769      1.00000
      3     -51.6769      1.00000
      4     -51.6756      1.00000
      5     -51.6756      1.00000
      6     -51.6753      1.00000
      7     -51.6242      1.00000
      8     -51.6239      1.00000
      9     -51.6239      1.00000
     10     -51.6216      1.00000
     11     -51.6216      1.00000
     12     -51.6214      1.00000
     13     -51.6201      1.00000
     14     -51.6201      1.00000
     15     -51.6194      1.00000
     16     -51.6183      1.00000
     17     -51.6154      1.00000
     18     -51.6154      1.00000
     19     -51.6153      1.00000
     20     -51.6115      1.00000
     21     -51.6115      1.00000
     22     -51.6081      1.00000
     23     -51.6074      1.00000
     24     -51.6074      1.00000
     25     -51.5981      1.00000
     26     -51.5981      1.00000
     27     -51.5967      1.00000
     28     -51.5937      1.00000
     29     -51.5935      1.00000
     30     -51.5935      1.00000
     31     -51.5926      1.00000
     32     -51.5926      1.00000
     33     -51.5924      1.00000
     34     -51.5752      1.00000
     35     -51.5752      1.00000
     36     -51.5724      1.00000
     37     -51.5578      1.00000
     38     -51.5576      1.00000
     39     -51.5576      1.00000
     40     -51.5564      1.00000
     41     -51.5561      1.00000
     42     -51.5561      1.00000
     43     -51.5300      1.00000
     44     -51.5300      1.00000
     45     -51.5300      1.00000
     46     -51.4538      1.00000
     47     -51.4538      1.00000
     48     -51.4538      1.00000
     49      -8.2867      1.00000
     50      -8.2583      1.00000
     51      -8.2580      1.00000
     52      -8.2580      1.00000
     53      -7.8077      1.00000
     54      -7.7920      1.00000
     55      -7.7920      1.00000
     56      -7.5505      1.00000
     57      -6.8683      1.00000
     58      -6.8683      1.00000
     59      -6.7966      1.00000
     60      -6.7693      1.00000
     61      -6.6238      1.00000
     62      -6.6238      1.00000
     63      -6.5707      1.00000
     64      -6.5704      1.00000
     65      -6.5704      1.00000
     66      -6.5612      1.00000
     67      -6.5612      1.00000
     68      -6.5236      1.00000
     69      -6.4968      1.00000
     70      -6.4968      1.00000
     71      -6.4303      1.00000
     72      -6.4303      1.00000
     73      -6.3737      1.00000
     74      -6.3737      1.00000
     75      -6.3500      1.00000
     76      -6.0861      1.00000
     77      -5.9379      1.00000
     78      -5.9379      1.00000
     79      -5.9068      1.00000
     80      -5.8907      1.00000
     81      -0.7705      1.00000
     82      -0.6438      1.00000
     83      -0.6438      1.00000
     84      -0.4902      1.00000
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     86      -0.4057      1.00000
     87      -0.2942      1.00000
     88       0.3715      1.00000
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     94       0.5215      1.00000
     95       0.5568      1.00000
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     98       0.9450      1.00000
     99       0.9450      1.00000
    100       0.9997      1.00000
    101       1.0065      1.00000
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    107       1.3310      1.00000
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    109       1.6660      1.00000
    110       1.6660      1.00000
    111       1.7976      1.00000
    112       1.8521      1.00000
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    114       1.9048      1.00000
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    116       1.9203      1.00000
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    120       1.9977      1.00000
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    127       2.5194      1.00000
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    133       2.6042      1.00000
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    140       2.7407      1.00000
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    142       2.8646      1.00000
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    150       3.0584      1.00000
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    155       3.4972      1.00000
    156       3.6154      1.00000
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    159       3.7696      1.00000
    160       3.8200      1.00000
    161       3.8200      1.00000
    162       4.0662      1.00000
    163       4.0662      1.00000
    164       4.2354      1.00000
    165       4.4635      1.00000
    166       4.5655      1.00000
    167       4.5922      1.00000
    168       4.5922      1.00000
    169       4.8517      1.00000
    170       4.8624      1.00000
    171       4.8624      1.00000
    172       4.9385      1.00000
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    174       4.9749      1.00000
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    176       4.9776      1.00000
    177       5.1628      1.00000
    178       5.1628      1.00000
    179       5.1713      1.00000
    180       5.2138      1.00000
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    182       5.2246      1.00000
    183       5.2283      1.00000
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    187       5.3708      1.00000
    188       5.4338      1.00000
    189       5.5229      1.00000
    190       5.5309      1.00000
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    192       5.5530      1.00000
    193       5.5741      1.00000
    194       5.5741      1.00000
    195       5.6164      1.00000
    196       5.6251      1.00000
    197       5.6251      1.00000
    198       5.6360      1.00000
    199       5.6360      1.00000
    200       5.6377      1.00000
    201       5.6553      1.00000
    202       5.6635      1.00000
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    214       5.9451      1.00000
    215       5.9498      1.00000
    216       5.9498      1.00000
    217       5.9850      1.00000
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    219       6.0151      1.00000
    220       6.0151      1.00000
    221       6.0521      1.00000
    222       6.0521      1.00000
    223       6.0691      1.00000
    224       6.0972      1.00000
    225       7.1011      0.28613
    226       7.1255      0.20804
    227       7.1255      0.16681
    228       7.3266     -0.06822
    229       7.3686     -0.03720
    230       7.3708     -0.03525
    231       7.3708     -0.02349
    232       7.4057     -0.02294
    233       7.4057     -0.01534
    234       7.4822     -0.00087
    235       7.4822     -0.00062
    236       7.5208     -0.00033
    237       7.5208      0.00000
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    251       8.1410      0.00000
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    254       8.3331      0.00000
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    256       8.3533      0.00000
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    279      11.8033      0.00000
    280      11.9707      0.00000
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    320      15.0599      0.00000
    321      15.0705      0.00000
    322      15.1008      0.00000
    323      15.1766      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6773      1.00000
      2     -51.6768      1.00000
      3     -51.6768      1.00000
      4     -51.6757      1.00000
      5     -51.6757      1.00000
      6     -51.6752      1.00000
      7     -51.6242      1.00000
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     10     -51.6216      1.00000
     11     -51.6216      1.00000
     12     -51.6214      1.00000
     13     -51.6201      1.00000
     14     -51.6201      1.00000
     15     -51.6194      1.00000
     16     -51.6183      1.00000
     17     -51.6154      1.00000
     18     -51.6154      1.00000
     19     -51.6153      1.00000
     20     -51.6115      1.00000
     21     -51.6115      1.00000
     22     -51.6080      1.00000
     23     -51.6074      1.00000
     24     -51.6074      1.00000
     25     -51.5981      1.00000
     26     -51.5981      1.00000
     27     -51.5967      1.00000
     28     -51.5937      1.00000
     29     -51.5934      1.00000
     30     -51.5934      1.00000
     31     -51.5926      1.00000
     32     -51.5926      1.00000
     33     -51.5924      1.00000
     34     -51.5752      1.00000
     35     -51.5752      1.00000
     36     -51.5724      1.00000
     37     -51.5578      1.00000
     38     -51.5576      1.00000
     39     -51.5576      1.00000
     40     -51.5564      1.00000
     41     -51.5561      1.00000
     42     -51.5561      1.00000
     43     -51.5300      1.00000
     44     -51.5300      1.00000
     45     -51.5300      1.00000
     46     -51.4538      1.00000
     47     -51.4538      1.00000
     48     -51.4538      1.00000
     49      -8.7868      1.00000
     50      -7.9509      1.00000
     51      -7.9239      1.00000
     52      -7.9239      1.00000
     53      -7.8886      1.00000
     54      -7.8886      1.00000
     55      -7.8293      1.00000
     56      -7.1969      1.00000
     57      -6.9610      1.00000
     58      -6.9610      1.00000
     59      -6.9049      1.00000
     60      -6.8544      1.00000
     61      -6.8544      1.00000
     62      -6.7844      1.00000
     63      -6.7844      1.00000
     64      -6.7470      1.00000
     65      -6.7225      1.00000
     66      -6.7225      1.00000
     67      -6.5627      1.00000
     68      -6.5154      1.00000
     69      -6.5154      1.00000
     70      -6.4463      1.00000
     71      -6.3463      1.00000
     72      -6.3463      1.00000
     73      -6.2108      1.00000
     74      -6.2108      1.00000
     75      -6.1758      1.00000
     76      -6.0824      1.00000
     77      -6.0451      1.00000
     78      -5.8452      1.00000
     79      -5.8452      1.00000
     80      -5.7901      1.00000
     81      -1.5944      1.00000
     82      -0.7966      1.00000
     83      -0.3207      1.00000
     84      -0.2392      1.00000
     85      -0.2392      1.00000
     86       0.0118      1.00000
     87       0.0118      1.00000
     88       0.0540      1.00000
     89       0.1419      1.00000
     90       0.1419      1.00000
     91       0.3949      1.00000
     92       0.3949      1.00000
     93       0.4750      1.00000
     94       0.5827      1.00000
     95       0.5827      1.00000
     96       0.7591      1.00000
     97       0.9748      1.00000
     98       0.9748      1.00000
     99       1.0332      1.00000
    100       1.0332      1.00000
    101       1.0412      1.00000
    102       1.1295      1.00000
    103       1.1679      1.00000
    104       1.1679      1.00000
    105       1.4067      1.00000
    106       1.7347      1.00000
    107       1.7347      1.00000
    108       1.8027      1.00000
    109       1.8027      1.00000
    110       1.8186      1.00000
    111       1.8392      1.00000
    112       1.9261      1.00000
    113       1.9261      1.00000
    114       1.9458      1.00000
    115       1.9458      1.00000
    116       1.9555      1.00000
    117       1.9732      1.00000
    118       1.9792      1.00000
    119       1.9792      1.00000
    120       2.0455      1.00000
    121       2.0636      1.00000
    122       2.0636      1.00000
    123       2.0833      1.00000
    124       2.0833      1.00000
    125       2.0841      1.00000
    126       2.1912      1.00000
    127       2.2148      1.00000
    128       2.2801      1.00000
    129       2.2801      1.00000
    130       2.3502      1.00000
    131       2.3502      1.00000
    132       2.4838      1.00000
    133       2.4838      1.00000
    134       2.5264      1.00000
    135       2.5264      1.00000
    136       2.7334      1.00000
    137       2.8647      1.00000
    138       2.8853      1.00000
    139       2.8853      1.00000
    140       2.9234      1.00000
    141       2.9651      1.00000
    142       2.9651      1.00000
    143       2.9956      1.00000
    144       3.0200      1.00000
    145       3.0200      1.00000
    146       3.0259      1.00000
    147       3.0574      1.00000
    148       3.0574      1.00000
    149       3.0787      1.00000
    150       3.0787      1.00000
    151       3.2096      1.00000
    152       3.2273      1.00000
    153       3.2445      1.00000
    154       3.2445      1.00000
    155       3.4534      1.00000
    156       3.4534      1.00000
    157       3.5992      1.00000
    158       3.6192      1.00000
    159       3.8711      1.00000
    160       3.9562      1.00000
    161       3.9562      1.00000
    162       4.0872      1.00000
    163       4.0872      1.00000
    164       4.1779      1.00000
    165       4.2096      1.00000
    166       4.2164      1.00000
    167       4.2164      1.00000
    168       4.4600      1.00000
    169       4.4762      1.00000
    170       4.4762      1.00000
    171       4.7016      1.00000
    172       4.7277      1.00000
    173       4.7277      1.00000
    174       4.7958      1.00000
    175       4.7958      1.00000
    176       4.8626      1.00000
    177       5.1160      1.00000
    178       5.1160      1.00000
    179       5.1561      1.00000
    180       5.1561      1.00000
    181       5.2154      1.00000
    182       5.3017      1.00000
    183       5.3017      1.00000
    184       5.3132      1.00000
    185       5.3450      1.00000
    186       5.5542      1.00000
    187       5.5853      1.00000
    188       5.5853      1.00000
    189       5.6185      1.00000
    190       5.6260      1.00000
    191       5.6260      1.00000
    192       5.6340      1.00000
    193       5.6409      1.00000
    194       5.6484      1.00000
    195       5.6484      1.00000
    196       5.6619      1.00000
    197       5.6619      1.00000
    198       5.6641      1.00000
    199       5.6670      1.00000
    200       5.6670      1.00000
    201       5.7036      1.00000
    202       5.7036      1.00000
    203       5.7041      1.00000
    204       5.7484      1.00000
    205       5.7484      1.00000
    206       5.7711      1.00000
    207       5.7870      1.00000
    208       5.8068      1.00000
    209       5.8068      1.00000
    210       5.8865      1.00000
    211       5.8865      1.00000
    212       5.9549      1.00000
    213       5.9992      1.00000
    214       5.9992      1.00000
    215       6.0716      1.00000
    216       6.1255      1.00000
    217       6.1255      1.00000
    218       6.1603      1.00000
    219       6.2603      1.00000
    220       6.2603      1.00000
    221       6.2751      1.00000
    222       6.3684      1.00000
    223       6.3684      1.00000
    224       6.3696      1.00000
    225       6.5493      1.18118
    226       6.5658      1.19146
    227       6.6020      1.20364
    228       6.6020      1.20482
    229       6.6295      0.84510
    230       6.6295      0.81722
    231       6.6896      0.58582
    232       6.7639      0.36734
    233       6.7639      0.29349
    234       6.9642      0.00512
    235       6.9642      0.00411
    236       6.9725      0.00187
    237       7.9789      0.00000
    238       7.9789      0.00000
    239       7.9895      0.00000
    240       8.0128      0.00000
    241       8.0128      0.00000
    242       8.0744      0.00000
    243       8.1066      0.00000
    244       8.1140      0.00000
    245       8.1140      0.00000
    246       8.1173      0.00000
    247       8.1783      0.00000
    248       8.1783      0.00000
    249       8.2187      0.00000
    250       8.2187      0.00000
    251       8.2307      0.00000
    252       8.4096      0.00000
    253       8.4096      0.00000
    254       8.4600      0.00000
    255       8.4600      0.00000
    256       8.4775      0.00000
    257       8.6964      0.00000
    258       8.9226      0.00000
    259       9.2368      0.00000
    260       9.2368      0.00000
    261       9.7678      0.00000
    262      10.7041      0.00000
    263      10.8588      0.00000
    264      10.8588      0.00000
    265      10.8980      0.00000
    266      11.0547      0.00000
    267      11.0547      0.00000
    268      11.2349      0.00000
    269      11.2349      0.00000
    270      11.3523      0.00000
    271      11.4525      0.00000
    272      11.4525      0.00000
    273      11.6987      0.00000
    274      11.6987      0.00000
    275      11.7620      0.00000
    276      11.8997      0.00000
    277      12.0114      0.00000
    278      12.1177      0.00000
    279      12.1177      0.00000
    280      12.3855      0.00000
    281      12.4014      0.00000
    282      12.4014      0.00000
    283      12.5197      0.00000
    284      12.6227      0.00000
    285      12.6227      0.00000
    286      12.7109      0.00000
    287      12.8063      0.00000
    288      12.8063      0.00000
    289      12.8769      0.00000
    290      12.9776      0.00000
    291      12.9776      0.00000
    292      13.0177      0.00000
    293      13.0177      0.00000
    294      13.0488      0.00000
    295      13.0753      0.00000
    296      13.0777      0.00000
    297      13.0777      0.00000
    298      13.1634      0.00000
    299      13.1634      0.00000
    300      13.2829      0.00000
    301      13.2829      0.00000
    302      13.3672      0.00000
    303      13.6028      0.00000
    304      13.6028      0.00000
    305      13.6589      0.00000
    306      13.7346      0.00000
    307      13.9126      0.00000
    308      13.9126      0.00000
    309      13.9796      0.00000
    310      13.9796      0.00000
    311      14.6696      0.00000
    312      14.6696      0.00000
    313      14.7353      0.00000
    314      14.7353      0.00000
    315      14.8444      0.00000
    316      14.8933      0.00000
    317      14.9179      0.00000
    318      14.9252      0.00000
    319      14.9252      0.00000
    320      15.0282      0.00000
    321      15.1930      0.00000
    322      15.2246      0.00000
    323      15.2246      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6773      1.00000
      2     -51.6769      1.00000
      3     -51.6768      1.00000
      4     -51.6757      1.00000
      5     -51.6757      1.00000
      6     -51.6752      1.00000
      7     -51.6241      1.00000
      8     -51.6239      1.00000
      9     -51.6239      1.00000
     10     -51.6217      1.00000
     11     -51.6216      1.00000
     12     -51.6214      1.00000
     13     -51.6201      1.00000
     14     -51.6201      1.00000
     15     -51.6194      1.00000
     16     -51.6183      1.00000
     17     -51.6154      1.00000
     18     -51.6154      1.00000
     19     -51.6153      1.00000
     20     -51.6115      1.00000
     21     -51.6115      1.00000
     22     -51.6081      1.00000
     23     -51.6074      1.00000
     24     -51.6074      1.00000
     25     -51.5981      1.00000
     26     -51.5981      1.00000
     27     -51.5967      1.00000
     28     -51.5937      1.00000
     29     -51.5935      1.00000
     30     -51.5934      1.00000
     31     -51.5926      1.00000
     32     -51.5926      1.00000
     33     -51.5924      1.00000
     34     -51.5752      1.00000
     35     -51.5752      1.00000
     36     -51.5724      1.00000
     37     -51.5578      1.00000
     38     -51.5576      1.00000
     39     -51.5576      1.00000
     40     -51.5564      1.00000
     41     -51.5561      1.00000
     42     -51.5561      1.00000
     43     -51.5300      1.00000
     44     -51.5300      1.00000
     45     -51.5300      1.00000
     46     -51.4538      1.00000
     47     -51.4538      1.00000
     48     -51.4538      1.00000
     49      -8.5606      1.00000
     50      -8.5169      1.00000
     51      -7.8938      1.00000
     52      -7.8906      1.00000
     53      -7.8569      1.00000
     54      -7.8517      1.00000
     55      -7.3803      1.00000
     56      -7.3000      1.00000
     57      -7.1740      1.00000
     58      -7.0955      1.00000
     59      -7.0781      1.00000
     60      -6.9459      1.00000
     61      -6.7510      1.00000
     62      -6.7247      1.00000
     63      -6.6894      1.00000
     64      -6.6494      1.00000
     65      -6.6367      1.00000
     66      -6.6059      1.00000
     67      -6.5637      1.00000
     68      -6.4692      1.00000
     69      -6.4518      1.00000
     70      -6.3841      1.00000
     71      -6.3461      1.00000
     72      -6.3461      1.00000
     73      -6.3015      1.00000
     74      -6.2985      1.00000
     75      -6.2585      1.00000
     76      -6.0490      1.00000
     77      -5.9423      1.00000
     78      -5.9145      1.00000
     79      -5.8653      1.00000
     80      -5.8340      1.00000
     81      -1.0599      1.00000
     82      -1.0125      1.00000
     83      -0.5558      1.00000
     84      -0.3995      1.00000
     85      -0.0090      1.00000
     86       0.0140      1.00000
     87       0.0983      1.00000
     88       0.1727      1.00000
     89       0.2050      1.00000
     90       0.2100      1.00000
     91       0.2465      1.00000
     92       0.2579      1.00000
     93       0.2999      1.00000
     94       0.3182      1.00000
     95       0.5137      1.00000
     96       0.5908      1.00000
     97       0.6102      1.00000
     98       0.9711      1.00000
     99       1.1065      1.00000
    100       1.1759      1.00000
    101       1.2133      1.00000
    102       1.2162      1.00000
    103       1.2942      1.00000
    104       1.3704      1.00000
    105       1.3944      1.00000
    106       1.4612      1.00000
    107       1.4712      1.00000
    108       1.4988      1.00000
    109       1.5329      1.00000
    110       1.5382      1.00000
    111       1.7401      1.00000
    112       1.8015      1.00000
    113       1.8023      1.00000
    114       1.8049      1.00000
    115       1.8177      1.00000
    116       1.8523      1.00000
    117       1.8771      1.00000
    118       1.8861      1.00000
    119       1.9022      1.00000
    120       2.1214      1.00000
    121       2.2755      1.00000
    122       2.3089      1.00000
    123       2.3291      1.00000
    124       2.3415      1.00000
    125       2.3598      1.00000
    126       2.4505      1.00000
    127       2.4544      1.00000
    128       2.4970      1.00000
    129       2.5451      1.00000
    130       2.5562      1.00000
    131       2.5871      1.00000
    132       2.6001      1.00000
    133       2.6112      1.00000
    134       2.6136      1.00000
    135       2.6569      1.00000
    136       2.6640      1.00000
    137       2.7042      1.00000
    138       2.7613      1.00000
    139       2.8355      1.00000
    140       2.8692      1.00000
    141       2.9191      1.00000
    142       2.9630      1.00000
    143       2.9905      1.00000
    144       3.0277      1.00000
    145       3.0496      1.00000
    146       3.0921      1.00000
    147       3.1011      1.00000
    148       3.1461      1.00000
    149       3.1954      1.00000
    150       3.1975      1.00000
    151       3.2458      1.00000
    152       3.3057      1.00000
    153       3.3991      1.00000
    154       3.4250      1.00000
    155       3.4584      1.00000
    156       3.4810      1.00000
    157       3.5556      1.00000
    158       3.7417      1.00000
    159       3.8731      1.00000
    160       3.9059      1.00000
    161       3.9706      1.00000
    162       4.0100      1.00000
    163       4.0416      1.00000
    164       4.0672      1.00000
    165       4.1269      1.00000
    166       4.1381      1.00000
    167       4.1448      1.00000
    168       4.1669      1.00000
    169       4.2854      1.00000
    170       4.2869      1.00000
    171       4.3215      1.00000
    172       4.3641      1.00000
    173       4.7649      1.00000
    174       4.7824      1.00000
    175       4.8940      1.00000
    176       4.9277      1.00000
    177       5.1072      1.00000
    178       5.1389      1.00000
    179       5.2787      1.00000
    180       5.3232      1.00000
    181       5.3328      1.00000
    182       5.3631      1.00000
    183       5.3699      1.00000
    184       5.3947      1.00000
    185       5.4456      1.00000
    186       5.4552      1.00000
    187       5.4860      1.00000
    188       5.5087      1.00000
    189       5.5325      1.00000
    190       5.5438      1.00000
    191       5.5688      1.00000
    192       5.5859      1.00000
    193       5.5959      1.00000
    194       5.6071      1.00000
    195       5.6243      1.00000
    196       5.6433      1.00000
    197       5.6455      1.00000
    198       5.6581      1.00000
    199       5.6587      1.00000
    200       5.6729      1.00000
    201       5.6826      1.00000
    202       5.6946      1.00000
    203       5.7001      1.00000
    204       5.7123      1.00000
    205       5.7359      1.00000
    206       5.7547      1.00000
    207       5.7734      1.00000
    208       5.7759      1.00000
    209       5.7976      1.00000
    210       5.8087      1.00000
    211       5.8344      1.00000
    212       5.9254      1.00000
    213       5.9542      1.00000
    214       5.9854      1.00000
    215       6.0026      1.00000
    216       6.0809      1.00000
    217       6.1317      1.00000
    218       6.1526      1.00000
    219       6.1802      1.00000
    220       6.1927      1.00000
    221       6.2372      1.00000
    222       6.2987      1.00000
    223       6.3327      1.00000
    224       6.3759      1.00000
    225       6.7600      1.04496
    226       6.7761      0.95793
    227       6.8173      0.87551
    228       6.9309      0.48917
    229       7.1468      0.05311
    230       7.1616      0.04510
    231       7.1807      0.02891
    232       7.2227      0.00793
    233       7.3071     -0.00293
    234       7.3206     -0.00026
    235       7.3806     -0.00032
    236       7.3898     -0.00015
    237       7.4537      0.00000
    238       7.4961      0.00000
    239       7.5605      0.00000
    240       7.5818      0.00000
    241       7.6348      0.00000
    242       7.6498      0.00000
    243       7.6574      0.00000
    244       7.7228      0.00000
    245       7.9376      0.00000
    246       7.9436      0.00000
    247       7.9504      0.00000
    248       8.0249      0.00000
    249       8.0713      0.00000
    250       8.1265      0.00000
    251       8.1734      0.00000
    252       8.2098      0.00000
    253       8.2509      0.00000
    254       8.2543      0.00000
    255       8.3287      0.00000
    256       8.4083      0.00000
    257       9.4525      0.00000
    258       9.6288      0.00000
    259       9.9339      0.00000
    260      10.0398      0.00000
    261      10.1456      0.00000
    262      10.3137      0.00000
    263      10.3386      0.00000
    264      10.4579      0.00000
    265      10.4790      0.00000
    266      10.6841      0.00000
    267      11.0572      0.00000
    268      11.2050      0.00000
    269      11.2061      0.00000
    270      11.2828      0.00000
    271      11.4857      0.00000
    272      11.5954      0.00000
    273      11.6480      0.00000
    274      11.6539      0.00000
    275      11.7829      0.00000
    276      11.8976      0.00000
    277      11.9351      0.00000
    278      12.1131      0.00000
    279      12.1635      0.00000
    280      12.2272      0.00000
    281      12.4739      0.00000
    282      12.5309      0.00000
    283      12.6576      0.00000
    284      12.7689      0.00000
    285      12.8113      0.00000
    286      12.8276      0.00000
    287      12.8488      0.00000
    288      12.8766      0.00000
    289      12.9039      0.00000
    290      12.9171      0.00000
    291      12.9768      0.00000
    292      13.0169      0.00000
    293      13.0820      0.00000
    294      13.0833      0.00000
    295      13.1333      0.00000
    296      13.2747      0.00000
    297      13.2798      0.00000
    298      13.3176      0.00000
    299      13.3288      0.00000
    300      13.3882      0.00000
    301      13.4359      0.00000
    302      13.5180      0.00000
    303      13.5727      0.00000
    304      13.6314      0.00000
    305      13.6438      0.00000
    306      13.8286      0.00000
    307      13.8325      0.00000
    308      13.9148      0.00000
    309      13.9566      0.00000
    310      13.9989      0.00000
    311      14.0125      0.00000
    312      14.1004      0.00000
    313      14.2117      0.00000
    314      14.2528      0.00000
    315      14.3082      0.00000
    316      14.3683      0.00000
    317      14.3966      0.00000
    318      14.3971      0.00000
    319      14.6248      0.00000
    320      14.6503      0.00000
    321      14.7362      0.00000
    322      14.8244      0.00000
    323      14.8915      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6773      1.00000
      2     -51.6769      1.00000
      3     -51.6768      1.00000
      4     -51.6757      1.00000
      5     -51.6757      1.00000
      6     -51.6752      1.00000
      7     -51.6241      1.00000
      8     -51.6239      1.00000
      9     -51.6239      1.00000
     10     -51.6217      1.00000
     11     -51.6216      1.00000
     12     -51.6214      1.00000
     13     -51.6201      1.00000
     14     -51.6201      1.00000
     15     -51.6194      1.00000
     16     -51.6183      1.00000
     17     -51.6154      1.00000
     18     -51.6154      1.00000
     19     -51.6152      1.00000
     20     -51.6115      1.00000
     21     -51.6115      1.00000
     22     -51.6081      1.00000
     23     -51.6074      1.00000
     24     -51.6074      1.00000
     25     -51.5981      1.00000
     26     -51.5981      1.00000
     27     -51.5967      1.00000
     28     -51.5937      1.00000
     29     -51.5935      1.00000
     30     -51.5935      1.00000
     31     -51.5926      1.00000
     32     -51.5926      1.00000
     33     -51.5924      1.00000
     34     -51.5752      1.00000
     35     -51.5752      1.00000
     36     -51.5724      1.00000
     37     -51.5578      1.00000
     38     -51.5576      1.00000
     39     -51.5576      1.00000
     40     -51.5564      1.00000
     41     -51.5561      1.00000
     42     -51.5561      1.00000
     43     -51.5300      1.00000
     44     -51.5300      1.00000
     45     -51.5300      1.00000
     46     -51.4538      1.00000
     47     -51.4538      1.00000
     48     -51.4538      1.00000
     49      -8.3671      1.00000
     50      -8.3311      1.00000
     51      -8.3232      1.00000
     52      -8.2834      1.00000
     53      -7.6006      1.00000
     54      -7.5515      1.00000
     55      -7.5283      1.00000
     56      -7.4492      1.00000
     57      -7.1148      1.00000
     58      -7.1025      1.00000
     59      -7.0627      1.00000
     60      -6.9116      1.00000
     61      -6.6730      1.00000
     62      -6.6583      1.00000
     63      -6.6158      1.00000
     64      -6.6004      1.00000
     65      -6.5831      1.00000
     66      -6.5644      1.00000
     67      -6.5330      1.00000
     68      -6.5271      1.00000
     69      -6.4702      1.00000
     70      -6.4271      1.00000
     71      -6.4200      1.00000
     72      -6.3732      1.00000
     73      -6.3556      1.00000
     74      -6.2850      1.00000
     75      -6.2596      1.00000
     76      -6.0422      1.00000
     77      -5.9525      1.00000
     78      -5.9208      1.00000
     79      -5.8860      1.00000
     80      -5.8474      1.00000
     81      -0.8187      1.00000
     82      -0.7367      1.00000
     83      -0.6791      1.00000
     84      -0.5579      1.00000
     85      -0.3454      1.00000
     86      -0.2984      1.00000
     87      -0.2277      1.00000
     88       0.2259      1.00000
     89       0.3045      1.00000
     90       0.3324      1.00000
     91       0.3618      1.00000
     92       0.4707      1.00000
     93       0.6307      1.00000
     94       0.6529      1.00000
     95       0.6836      1.00000
     96       0.7127      1.00000
     97       0.8201      1.00000
     98       0.9062      1.00000
     99       0.9172      1.00000
    100       0.9713      1.00000
    101       1.1343      1.00000
    102       1.1397      1.00000
    103       1.1465      1.00000
    104       1.1764      1.00000
    105       1.2146      1.00000
    106       1.2340      1.00000
    107       1.2618      1.00000
    108       1.2668      1.00000
    109       1.3236      1.00000
    110       1.3776      1.00000
    111       1.4497      1.00000
    112       1.5792      1.00000
    113       1.8733      1.00000
    114       1.9438      1.00000
    115       1.9696      1.00000
    116       1.9929      1.00000
    117       1.9954      1.00000
    118       2.0236      1.00000
    119       2.0830      1.00000
    120       2.1427      1.00000
    121       2.2842      1.00000
    122       2.2918      1.00000
    123       2.3260      1.00000
    124       2.4719      1.00000
    125       2.4910      1.00000
    126       2.5332      1.00000
    127       2.5515      1.00000
    128       2.5732      1.00000
    129       2.6177      1.00000
    130       2.6265      1.00000
    131       2.6828      1.00000
    132       2.7064      1.00000
    133       2.7161      1.00000
    134       2.7228      1.00000
    135       2.7348      1.00000
    136       2.7388      1.00000
    137       2.7744      1.00000
    138       2.7886      1.00000
    139       2.7994      1.00000
    140       2.8069      1.00000
    141       2.8214      1.00000
    142       2.8673      1.00000
    143       2.9037      1.00000
    144       2.9067      1.00000
    145       2.9365      1.00000
    146       3.0269      1.00000
    147       3.0532      1.00000
    148       3.0620      1.00000
    149       3.0851      1.00000
    150       3.1506      1.00000
    151       3.2078      1.00000
    152       3.2543      1.00000
    153       3.3170      1.00000
    154       3.4030      1.00000
    155       3.4356      1.00000
    156       3.6783      1.00000
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    160       3.9212      1.00000
    161       3.9327      1.00000
    162       4.0183      1.00000
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    165       4.1373      1.00000
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    170       4.3117      1.00000
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    173       4.8529      1.00000
    174       4.8962      1.00000
    175       4.9215      1.00000
    176       4.9277      1.00000
    177       5.1987      1.00000
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    179       5.2347      1.00000
    180       5.2476      1.00000
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    182       5.3251      1.00000
    183       5.3721      1.00000
    184       5.4080      1.00000
    185       5.4361      1.00000
    186       5.4578      1.00000
    187       5.4587      1.00000
    188       5.4735      1.00000
    189       5.5428      1.00000
    190       5.5571      1.00000
    191       5.5785      1.00000
    192       5.6002      1.00000
    193       5.6081      1.00000
    194       5.6093      1.00000
    195       5.6446      1.00000
    196       5.6495      1.00000
    197       5.6526      1.00000
    198       5.6536      1.00000
    199       5.6632      1.00000
    200       5.6735      1.00000
    201       5.6760      1.00000
    202       5.6833      1.00000
    203       5.6967      1.00000
    204       5.7100      1.00000
    205       5.7138      1.00000
    206       5.7221      1.00000
    207       5.7285      1.00000
    208       5.7300      1.00000
    209       5.7798      1.00000
    210       5.8521      1.00000
    211       5.9018      1.00000
    212       5.9191      1.00000
    213       5.9260      1.00000
    214       5.9417      1.00000
    215       5.9449      1.00000
    216       5.9872      1.00000
    217       5.9931      1.00000
    218       5.9958      1.00000
    219       6.0324      1.00000
    220       6.0511      1.00000
    221       6.2170      1.00000
    222       6.2213      1.00000
    223       6.2799      1.00000
    224       6.3733      1.00000
    225       7.1255      0.30811
    226       7.1817      0.16873
    227       7.1987      0.08702
    228       7.2378     -0.03480
    229       7.2726     -0.00787
    230       7.2748     -0.00645
    231       7.3920     -0.02842
    232       7.4056     -0.02186
    233       7.4241     -0.01448
    234       7.4702     -0.00076
    235       7.4953     -0.00055
    236       7.5062     -0.00026
    237       7.5496      0.00000
    238       7.6023      0.00000
    239       7.6146      0.00000
    240       7.6222      0.00000
    241       7.6639      0.00000
    242       7.6701      0.00000
    243       7.7046      0.00000
    244       7.7089      0.00000
    245       7.7237      0.00000
    246       7.7443      0.00000
    247       7.7448      0.00000
    248       7.7702      0.00000
    249       7.8072      0.00000
    250       7.8697      0.00000
    251       7.8791      0.00000
    252       7.9911      0.00000
    253       8.0820      0.00000
    254       8.1305      0.00000
    255       8.2421      0.00000
    256       8.2717      0.00000
    257       9.6763      0.00000
    258      10.0152      0.00000
    259      10.0675      0.00000
    260      10.0930      0.00000
    261      10.1811      0.00000
    262      10.3524      0.00000
    263      10.4190      0.00000
    264      10.5616      0.00000
    265      10.5932      0.00000
    266      10.6316      0.00000
    267      10.7404      0.00000
    268      10.8633      0.00000
    269      10.9319      0.00000
    270      10.9365      0.00000
    271      11.0526      0.00000
    272      11.1394      0.00000
    273      11.1963      0.00000
    274      11.4330      0.00000
    275      11.4596      0.00000
    276      11.7822      0.00000
    277      11.9776      0.00000
    278      12.0456      0.00000
    279      12.0918      0.00000
    280      12.1854      0.00000
    281      12.3172      0.00000
    282      12.4341      0.00000
    283      12.4557      0.00000
    284      12.6113      0.00000
    285      12.7702      0.00000
    286      12.8085      0.00000
    287      12.8224      0.00000
    288      12.8696      0.00000
    289      12.8773      0.00000
    290      12.9966      0.00000
    291      13.0017      0.00000
    292      13.1006      0.00000
    293      13.1402      0.00000
    294      13.1665      0.00000
    295      13.2913      0.00000
    296      13.2979      0.00000
    297      13.3530      0.00000
    298      13.3904      0.00000
    299      13.3986      0.00000
    300      13.4456      0.00000
    301      13.4482      0.00000
    302      13.5464      0.00000
    303      13.5617      0.00000
    304      13.6049      0.00000
    305      13.6525      0.00000
    306      13.7102      0.00000
    307      13.7462      0.00000
    308      13.8204      0.00000
    309      13.8361      0.00000
    310      13.8543      0.00000
    311      13.9424      0.00000
    312      14.0286      0.00000
    313      14.2881      0.00000
    314      14.3404      0.00000
    315      14.4063      0.00000
    316      14.5539      0.00000
    317      14.5751      0.00000
    318      14.6114      0.00000
    319      14.8162      0.00000
    320      14.8910      0.00000
    321      14.9894      0.00000
    322      15.0309      0.00000
    323      15.0910      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6772      1.00000
      2     -51.6769      1.00000
      3     -51.6769      1.00000
      4     -51.6756      1.00000
      5     -51.6756      1.00000
      6     -51.6753      1.00000
      7     -51.6242      1.00000
      8     -51.6239      1.00000
      9     -51.6239      1.00000
     10     -51.6216      1.00000
     11     -51.6216      1.00000
     12     -51.6214      1.00000
     13     -51.6201      1.00000
     14     -51.6201      1.00000
     15     -51.6194      1.00000
     16     -51.6183      1.00000
     17     -51.6154      1.00000
     18     -51.6154      1.00000
     19     -51.6153      1.00000
     20     -51.6115      1.00000
     21     -51.6115      1.00000
     22     -51.6081      1.00000
     23     -51.6074      1.00000
     24     -51.6074      1.00000
     25     -51.5981      1.00000
     26     -51.5981      1.00000
     27     -51.5967      1.00000
     28     -51.5937      1.00000
     29     -51.5935      1.00000
     30     -51.5935      1.00000
     31     -51.5926      1.00000
     32     -51.5926      1.00000
     33     -51.5924      1.00000
     34     -51.5752      1.00000
     35     -51.5752      1.00000
     36     -51.5724      1.00000
     37     -51.5578      1.00000
     38     -51.5576      1.00000
     39     -51.5576      1.00000
     40     -51.5564      1.00000
     41     -51.5561      1.00000
     42     -51.5561      1.00000
     43     -51.5300      1.00000
     44     -51.5300      1.00000
     45     -51.5300      1.00000
     46     -51.4538      1.00000
     47     -51.4538      1.00000
     48     -51.4538      1.00000
     49      -8.2867      1.00000
     50      -8.2583      1.00000
     51      -8.2580      1.00000
     52      -8.2580      1.00000
     53      -7.8077      1.00000
     54      -7.7920      1.00000
     55      -7.7920      1.00000
     56      -7.5505      1.00000
     57      -6.8683      1.00000
     58      -6.8683      1.00000
     59      -6.7966      1.00000
     60      -6.7693      1.00000
     61      -6.6238      1.00000
     62      -6.6238      1.00000
     63      -6.5707      1.00000
     64      -6.5704      1.00000
     65      -6.5704      1.00000
     66      -6.5612      1.00000
     67      -6.5612      1.00000
     68      -6.5236      1.00000
     69      -6.4968      1.00000
     70      -6.4968      1.00000
     71      -6.4303      1.00000
     72      -6.4303      1.00000
     73      -6.3737      1.00000
     74      -6.3737      1.00000
     75      -6.3500      1.00000
     76      -6.0861      1.00000
     77      -5.9379      1.00000
     78      -5.9379      1.00000
     79      -5.9068      1.00000
     80      -5.8907      1.00000
     81      -0.7705      1.00000
     82      -0.6438      1.00000
     83      -0.6438      1.00000
     84      -0.4902      1.00000
     85      -0.4057      1.00000
     86      -0.4057      1.00000
     87      -0.2942      1.00000
     88       0.3715      1.00000
     89       0.3862      1.00000
     90       0.3862      1.00000
     91       0.4568      1.00000
     92       0.4847      1.00000
     93       0.4847      1.00000
     94       0.5215      1.00000
     95       0.5568      1.00000
     96       0.5568      1.00000
     97       0.9198      1.00000
     98       0.9450      1.00000
     99       0.9450      1.00000
    100       0.9997      1.00000
    101       1.0065      1.00000
    102       1.0065      1.00000
    103       1.0460      1.00000
    104       1.0460      1.00000
    105       1.1553      1.00000
    106       1.1553      1.00000
    107       1.3310      1.00000
    108       1.4540      1.00000
    109       1.6660      1.00000
    110       1.6660      1.00000
    111       1.7976      1.00000
    112       1.8521      1.00000
    113       1.8979      1.00000
    114       1.9048      1.00000
    115       1.9048      1.00000
    116       1.9203      1.00000
    117       1.9203      1.00000
    118       1.9940      1.00000
    119       1.9940      1.00000
    120       1.9977      1.00000
    121       2.3541      1.00000
    122       2.3541      1.00000
    123       2.3679      1.00000
    124       2.4146      1.00000
    125       2.4186      1.00000
    126       2.4186      1.00000
    127       2.5194      1.00000
    128       2.5194      1.00000
    129       2.5246      1.00000
    130       2.5246      1.00000
    131       2.5683      1.00000
    132       2.5683      1.00000
    133       2.6042      1.00000
    134       2.6042      1.00000
    135       2.6274      1.00000
    136       2.6286      1.00000
    137       2.6286      1.00000
    138       2.7188      1.00000
    139       2.7188      1.00000
    140       2.7407      1.00000
    141       2.7837      1.00000
    142       2.8646      1.00000
    143       2.9014      1.00000
    144       2.9014      1.00000
    145       2.9376      1.00000
    146       2.9376      1.00000
    147       3.0256      1.00000
    148       3.0256      1.00000
    149       3.0584      1.00000
    150       3.0584      1.00000
    151       3.0611      1.00000
    152       3.1172      1.00000
    153       3.4091      1.00000
    154       3.4091      1.00000
    155       3.4972      1.00000
    156       3.6154      1.00000
    157       3.7309      1.00000
    158       3.7309      1.00000
    159       3.7696      1.00000
    160       3.8200      1.00000
    161       3.8200      1.00000
    162       4.0662      1.00000
    163       4.0662      1.00000
    164       4.2354      1.00000
    165       4.4635      1.00000
    166       4.5655      1.00000
    167       4.5922      1.00000
    168       4.5922      1.00000
    169       4.8517      1.00000
    170       4.8624      1.00000
    171       4.8624      1.00000
    172       4.9385      1.00000
    173       4.9385      1.00000
    174       4.9749      1.00000
    175       4.9776      1.00000
    176       4.9776      1.00000
    177       5.1628      1.00000
    178       5.1628      1.00000
    179       5.1713      1.00000
    180       5.2138      1.00000
    181       5.2138      1.00000
    182       5.2246      1.00000
    183       5.2283      1.00000
    184       5.2283      1.00000
    185       5.3283      1.00000
    186       5.3283      1.00000
    187       5.3708      1.00000
    188       5.4338      1.00000
    189       5.5229      1.00000
    190       5.5309      1.00000
    191       5.5309      1.00000
    192       5.5530      1.00000
    193       5.5741      1.00000
    194       5.5741      1.00000
    195       5.6164      1.00000
    196       5.6251      1.00000
    197       5.6251      1.00000
    198       5.6360      1.00000
    199       5.6360      1.00000
    200       5.6377      1.00000
    201       5.6553      1.00000
    202       5.6635      1.00000
    203       5.6635      1.00000
    204       5.6761      1.00000
    205       5.7585      1.00000
    206       5.7585      1.00000
    207       5.7860      1.00000
    208       5.7860      1.00000
    209       5.7914      1.00000
    210       5.8716      1.00000
    211       5.9065      1.00000
    212       5.9233      1.00000
    213       5.9233      1.00000
    214       5.9451      1.00000
    215       5.9498      1.00000
    216       5.9498      1.00000
    217       5.9850      1.00000
    218       5.9850      1.00000
    219       6.0151      1.00000
    220       6.0151      1.00000
    221       6.0521      1.00000
    222       6.0521      1.00000
    223       6.0691      1.00000
    224       6.0972      1.00000
    225       7.1011      0.28613
    226       7.1255      0.20804
    227       7.1255      0.16681
    228       7.3266     -0.06822
    229       7.3686     -0.03720
    230       7.3708     -0.03525
    231       7.3708     -0.02349
    232       7.4057     -0.02294
    233       7.4057     -0.01534
    234       7.4822     -0.00087
    235       7.4822     -0.00062
    236       7.5208     -0.00033
    237       7.5208      0.00000
    238       7.5618      0.00000
    239       7.6000      0.00000
    240       7.6000      0.00000
    241       7.6048      0.00000
    242       7.7489      0.00000
    243       7.7489      0.00000
    244       7.7648      0.00000
    245       7.8658      0.00000
    246       7.9048      0.00000
    247       7.9048      0.00000
    248       7.9860      0.00000
    249       8.1391      0.00000
    250       8.1391      0.00000
    251       8.1410      0.00000
    252       8.1844      0.00000
    253       8.1844      0.00000
    254       8.3331      0.00000
    255       8.3533      0.00000
    256       8.3533      0.00000
    257       9.1447      0.00000
    258       9.6086      0.00000
    259       9.6086      0.00000
    260       9.6192      0.00000
    261       9.9101      0.00000
    262      10.2532      0.00000
    263      10.2532      0.00000
    264      10.2848      0.00000
    265      10.2925      0.00000
    266      10.3198      0.00000
    267      10.3198      0.00000
    268      10.6630      0.00000
    269      10.6630      0.00000
    270      10.9538      0.00000
    271      10.9538      0.00000
    272      11.0716      0.00000
    273      11.4607      0.00000
    274      11.4607      0.00000
    275      11.4905      0.00000
    276      11.7353      0.00000
    277      11.7353      0.00000
    278      11.8031      0.00000
    279      11.8033      0.00000
    280      11.9707      0.00000
    281      11.9777      0.00000
    282      11.9777      0.00000
    283      12.0702      0.00000
    284      12.0702      0.00000
    285      12.1712      0.00000
    286      12.4463      0.00000
    287      12.4534      0.00000
    288      12.4534      0.00000
    289      12.7064      0.00000
    290      12.8389      0.00000
    291      12.8389      0.00000
    292      13.3654      0.00000
    293      13.3654      0.00000
    294      13.4326      0.00000
    295      13.5127      0.00000
    296      13.5352      0.00000
    297      13.5352      0.00000
    298      13.5568      0.00000
    299      13.6493      0.00000
    300      13.6493      0.00000
    301      13.6672      0.00000
    302      13.8499      0.00000
    303      13.8499      0.00000
    304      13.9032      0.00000
    305      13.9032      0.00000
    306      14.1017      0.00000
    307      14.2500      0.00000
    308      14.2500      0.00000
    309      14.5472      0.00000
    310      14.5472      0.00000
    311      14.6457      0.00000
    312      14.6601      0.00000
    313      14.7097      0.00000
    314      14.7097      0.00000
    315      14.8108      0.00000
    316      14.8466      0.00000
    317      14.8466      0.00000
    318      14.8501      0.00000
    319      15.0599      0.00000
    320      15.0599      0.00000
    321      15.0705      0.00000
    322      15.1008      0.00000
    323      15.1766      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  24.709   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
  3.687  -1.028   0.000   0.000   0.001   0.000   0.000  -0.000
 -1.028   0.342  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   1.214   0.000  -0.004  -0.086  -0.000   0.000
  0.000  -0.000   0.000   1.214  -0.004  -0.000  -0.086   0.000
  0.001  -0.000  -0.004  -0.004   1.234   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
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -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   0.362   0.000   0.749
    2        0.387   0.364   0.000   0.752
    3        0.386   0.361   0.000   0.746
    4        0.386   0.361   0.000   0.747
    5        0.387   0.364   0.000   0.751
    6        0.386   0.364   0.000   0.750
    7        0.409   0.342   0.000   0.751
    8        0.420   6.527   7.381  14.328
    9        0.419   6.522   7.400  14.341
   10        0.418   6.521   7.402  14.341
   11        0.414   6.514   7.433  14.361
   12        0.412   6.500   7.440  14.352
   13        0.420   6.522   7.388  14.329
   14        0.420   6.526   7.461  14.406
   15        0.418   6.521   7.466  14.406
   16        0.418   6.520   7.412  14.350
   17        0.419   6.526   7.471  14.416
   18        0.421   6.526   7.362  14.309
   19        0.411   6.500   7.416  14.327
   20        0.421   6.526   7.393  14.339
   21        0.420   6.526   7.422  14.368
   22        0.417   6.519   7.447  14.384
   23        0.411   6.500   7.414  14.325
   24        1.332   2.394   0.000   3.726
   25        1.327   2.387   0.000   3.714
   26        1.348   2.311   0.000   3.659
   27        1.327   2.381   0.000   3.708
   28        1.332   2.395   0.000   3.727
   29        1.327   2.386   0.000   3.713
   30        1.332   2.395   0.000   3.727
   31        1.360   2.295   0.000   3.655
   32        1.329   2.389   0.000   3.718
   33        1.326   2.389   0.000   3.714
   34        1.328   2.388   0.000   3.716
   35        1.328   2.385   0.000   3.713
   36        1.329   2.380   0.000   3.709
   37        1.359   2.294   0.000   3.653
   38        1.330   2.388   0.000   3.719
   39        1.326   2.383   0.000   3.709
   40        1.329   2.382   0.000   3.711
   41        1.327   2.386   0.000   3.713
   42        1.328   2.388   0.000   3.716
   43        1.359   2.299   0.000   3.658
   44        1.329   2.386   0.000   3.715
   45        1.327   2.383   0.000   3.710
   46        1.329   2.389   0.000   3.718
   47        1.327   2.388   0.000   3.714
   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   2.387   0.000   3.715
   52        1.358   2.290   0.000   3.648
   53        1.329   2.381   0.000   3.710
   54        1.326   2.389   0.000   3.715
   55        1.326   2.388   0.000   3.714
--------------------------------------------------
tot         52.055 182.751 118.708 353.514
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000   0.000   0.000
    8        0.000  -0.000   0.000   0.000
    9        0.000   0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.001  -0.001
   11       -0.000   0.000  -0.000  -0.000
   12        0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000  -0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000   0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000   0.000  -0.000  -0.000
   22        0.000   0.000   0.001   0.001
   23       -0.000   0.000  -0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27       -0.000   0.000   0.000  -0.000
   28       -0.000   0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000  -0.000   0.000   0.000
   35        0.000  -0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000  -0.000   0.000   0.000
   45        0.000  -0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000   0.000
   54       -0.000   0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time    0.7143: real time    0.7179
    FORLOC:  cpu time    0.0562: real time    0.0565
    FORNL :  cpu time    4.4290: real time    4.4536
    STRESS:  cpu time   13.9354: real time   14.0132
    FORCOR:  cpu time    0.3642: real time    0.3660
    FORHAR:  cpu time    0.0895: real time    0.0900
    MIXING:  cpu time    0.0085: real time    0.0086
    OFIELD:  cpu time    0.0001: 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   -9865.30237 -9865.30237 -9865.30237   113.11544  -113.11544   113.11544
  Hartree  7611.92595  7611.92595  7611.92595    65.36525   -65.36525    65.36525
  E(xc)   -2320.50058 -2320.50058 -2320.50058    -0.03320     0.03320    -0.03320
  Local   -5127.97062 -5127.97062 -5127.97062  -175.57974   175.57974  -175.57974
  n-local  1923.26345  1927.37274  1932.09149     2.06070    -1.93325     1.98981
  augment  1768.62944  1768.62944  1768.62944     0.08206    -0.08206     0.08206
  Kinetic  4719.73912  4741.64487  4749.16002    -4.11710     4.98484    -4.45869
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.11282     1.11282     1.11282     0.42419    -0.42419     0.42419
  in kB       2.01351     2.01351     2.01351     0.76752    -0.76752     0.76752
  external pressure =        2.01 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.602725095  9.602725095  9.602725095     0.104137106  0.104137106  0.104137106


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.123E+01 -.242E+01 -.242E+01   0.123E+01 0.240E+01 0.240E+01   -.301E-02 0.267E-01 0.267E-01   0.323E-03 0.861E-03 0.861E-03
   0.230E+01 0.276E+01 0.276E+01   -.261E+01 -.299E+01 -.299E+01   0.311E+00 0.258E+00 0.258E+00   -.938E-03 -.162E-02 -.162E-02
   0.242E+01 -.242E+01 0.123E+01   -.240E+01 0.240E+01 -.123E+01   -.267E-01 0.267E-01 0.301E-02   -.861E-03 0.861E-03 -.323E-03
   0.242E+01 0.123E+01 -.242E+01   -.240E+01 -.123E+01 0.240E+01   -.267E-01 0.301E-02 0.267E-01   -.861E-03 -.323E-03 0.861E-03
   -.276E+01 -.230E+01 0.276E+01   0.299E+01 0.261E+01 -.299E+01   -.258E+00 -.311E+00 0.258E+00   0.162E-02 0.938E-03 -.162E-02
   -.276E+01 0.276E+01 -.230E+01   0.299E+01 -.299E+01 0.261E+01   -.258E+00 0.258E+00 -.311E+00   0.162E-02 -.162E-02 0.938E-03
   -.136E+02 0.136E+02 0.136E+02   0.136E+02 -.136E+02 -.136E+02   0.128E+00 -.128E+00 -.128E+00   -.177E-02 0.177E-02 0.177E-02
   0.249E+02 0.188E+02 0.241E+02   -.250E+02 -.166E+02 -.240E+02   0.127E+00 -.225E+01 0.323E-02   0.105E-02 0.118E-01 -.142E-01
   -.439E+02 -.195E+02 0.439E+02   0.441E+02 0.170E+02 -.441E+02   -.188E+00 0.250E+01 0.188E+00   0.964E-02 0.760E-02 -.964E-02
   0.195E+02 -.195E+02 0.684E+01   -.194E+02 0.194E+02 -.467E+01   -.117E+00 0.117E+00 -.215E+01   -.138E-01 0.138E-01 -.132E-01
   0.118E+01 -.118E+01 -.118E+01   -.130E+01 0.130E+01 0.130E+01   0.120E+00 -.120E+00 -.120E+00   0.324E-02 -.324E-02 -.324E-02
   0.350E+02 -.350E+02 -.197E+02   -.350E+02 0.350E+02 0.166E+02   0.386E-01 -.386E-01 0.309E+01   -.616E-02 0.616E-02 0.262E-02
   -.439E+02 0.439E+02 -.195E+02   0.441E+02 -.441E+02 0.170E+02   -.188E+00 0.188E+00 0.250E+01   0.964E-02 -.964E-02 0.760E-02
   -.188E+02 -.249E+02 0.241E+02   0.166E+02 0.250E+02 -.240E+02   0.225E+01 -.127E+00 0.323E-02   -.118E-01 -.105E-02 -.142E-01
   0.195E+02 0.439E+02 0.439E+02   -.170E+02 -.441E+02 -.441E+02   -.250E+01 0.188E+00 0.188E+00   -.760E-02 -.964E-02 -.964E-02
   0.195E+02 0.684E+01 -.195E+02   -.194E+02 -.467E+01 0.194E+02   -.117E+00 -.215E+01 0.117E+00   -.138E-01 -.132E-01 0.138E-01
   -.188E+02 0.241E+02 -.249E+02   0.166E+02 -.240E+02 0.250E+02   0.225E+01 0.323E-02 -.127E+00   -.118E-01 -.142E-01 -.105E-02
   0.249E+02 0.241E+02 0.188E+02   -.250E+02 -.240E+02 -.166E+02   0.127E+00 0.323E-02 -.225E+01   0.105E-02 -.142E-01 0.118E-01
   0.350E+02 -.197E+02 -.350E+02   -.350E+02 0.166E+02 0.350E+02   0.386E-01 0.309E+01 -.386E-01   -.616E-02 0.262E-02 0.616E-02
   -.241E+02 -.249E+02 0.188E+02   0.240E+02 0.250E+02 -.166E+02   -.323E-02 -.127E+00 -.225E+01   0.142E-01 -.105E-02 0.118E-01
   -.241E+02 0.188E+02 -.249E+02   0.240E+02 -.166E+02 0.250E+02   -.323E-02 -.225E+01 -.127E+00   0.142E-01 0.118E-01 -.105E-02
   -.684E+01 -.195E+02 -.195E+02   0.467E+01 0.194E+02 0.194E+02   0.215E+01 0.117E+00 0.117E+00   0.132E-01 0.138E-01 0.138E-01
   0.197E+02 -.350E+02 -.350E+02   -.166E+02 0.350E+02 0.350E+02   -.309E+01 -.386E-01 -.386E-01   -.262E-02 0.616E-02 0.616E-02
   -.188E+03 -.177E+03 0.188E+03   0.188E+03 0.176E+03 -.188E+03   -.464E+00 0.571E+00 0.464E+00   -.602E-02 0.237E-02 0.602E-02
   0.192E+03 -.192E+03 0.198E+03   -.192E+03 0.192E+03 -.198E+03   0.938E-01 -.938E-01 -.282E+00   -.126E-02 0.126E-02 -.373E-02
   0.213E+03 -.213E+03 -.213E+03   -.214E+03 0.214E+03 0.214E+03   0.179E+01 -.179E+01 -.179E+01   -.963E-02 0.963E-02 0.963E-02
   -.198E+03 -.192E+03 -.192E+03   0.198E+03 0.192E+03 0.192E+03   0.282E+00 -.938E-01 -.938E-01   0.373E-02 0.126E-02 0.126E-02
   -.188E+03 0.188E+03 -.177E+03   0.188E+03 -.188E+03 0.176E+03   -.464E+00 0.464E+00 0.571E+00   -.602E-02 0.602E-02 0.237E-02
   0.192E+03 0.198E+03 -.192E+03   -.192E+03 -.198E+03 0.192E+03   0.938E-01 -.282E+00 -.938E-01   -.126E-02 -.373E-02 0.126E-02
   0.177E+03 0.188E+03 0.188E+03   -.176E+03 -.188E+03 -.188E+03   -.571E+00 0.464E+00 0.464E+00   -.237E-02 0.602E-02 0.602E-02
   -.223E+03 0.223E+03 0.223E+03   0.227E+03 -.227E+03 -.227E+03   -.340E+01 0.340E+01 0.340E+01   0.466E-02 -.466E-02 -.466E-02
   -.179E+03 -.172E+03 0.189E+03   0.179E+03 0.172E+03 -.188E+03   -.938E-01 -.142E-01 -.266E+00   0.108E-02 -.388E-02 -.422E-03
   -.185E+03 -.196E+03 -.193E+03   0.185E+03 0.196E+03 0.193E+03   -.290E-01 -.860E-01 0.229E+00   -.443E-02 -.301E-02 0.600E-02
   -.179E+03 0.189E+03 -.172E+03   0.179E+03 -.188E+03 0.172E+03   -.938E-01 -.266E+00 -.142E-01   0.108E-02 -.422E-03 -.388E-02
   -.186E+03 0.197E+03 0.186E+03   0.186E+03 -.196E+03 -.186E+03   -.194E+00 -.495E+00 0.194E+00   -.418E-02 -.753E-02 0.418E-02
   0.195E+03 0.194E+03 0.194E+03   -.195E+03 -.194E+03 -.194E+03   -.236E+00 0.535E-01 0.535E-01   -.291E-02 -.630E-02 -.630E-02
   0.217E+03 0.215E+03 -.217E+03   -.221E+03 -.218E+03 0.221E+03   0.333E+01 0.296E+01 -.333E+01   0.383E-02 -.605E-02 -.383E-02
   0.191E+03 -.176E+03 -.176E+03   -.191E+03 0.176E+03 0.176E+03   -.490E+00 -.117E+00 -.117E+00   -.193E-02 -.238E-03 -.238E-03
   0.193E+03 -.196E+03 0.185E+03   -.193E+03 0.196E+03 -.185E+03   -.229E+00 -.860E-01 0.290E-01   -.600E-02 -.301E-02 0.443E-02
   -.194E+03 -.195E+03 0.194E+03   0.194E+03 0.195E+03 -.194E+03   -.535E-01 0.236E+00 0.535E-01   0.630E-02 0.291E-02 -.630E-02
   -.186E+03 0.186E+03 0.197E+03   0.186E+03 -.186E+03 -.196E+03   -.194E+00 0.194E+00 -.495E+00   -.418E-02 0.418E-02 -.753E-02
   0.172E+03 0.179E+03 0.189E+03   -.172E+03 -.179E+03 -.188E+03   0.142E-01 0.938E-01 -.266E+00   0.388E-02 -.108E-02 -.422E-03
   0.217E+03 -.217E+03 0.215E+03   -.221E+03 0.221E+03 -.218E+03   0.333E+01 -.333E+01 0.296E+01   0.383E-02 -.383E-02 -.605E-02
   0.176E+03 -.191E+03 -.176E+03   -.176E+03 0.191E+03 0.176E+03   0.117E+00 0.490E+00 -.117E+00   0.238E-03 0.193E-02 -.238E-03
   0.193E+03 0.185E+03 -.196E+03   -.193E+03 -.185E+03 0.196E+03   -.229E+00 0.290E-01 -.860E-01   -.600E-02 0.443E-02 -.301E-02
   -.189E+03 0.179E+03 -.172E+03   0.188E+03 -.179E+03 0.172E+03   0.266E+00 0.938E-01 -.142E-01   0.422E-03 -.108E-02 -.388E-02
   -.185E+03 -.193E+03 -.196E+03   0.185E+03 0.193E+03 0.196E+03   -.290E-01 0.229E+00 -.860E-01   -.443E-02 0.600E-02 -.301E-02
   -.189E+03 -.172E+03 0.179E+03   0.188E+03 0.172E+03 -.179E+03   0.266E+00 -.142E-01 0.938E-01   0.422E-03 -.388E-02 -.108E-02
   0.176E+03 -.176E+03 -.191E+03   -.176E+03 0.176E+03 0.191E+03   0.117E+00 -.117E+00 0.490E+00   0.238E-03 -.238E-03 0.193E-02
   -.194E+03 0.194E+03 -.195E+03   0.194E+03 -.194E+03 0.195E+03   -.535E-01 0.535E-01 0.236E+00   0.630E-02 -.630E-02 0.291E-02
   0.172E+03 0.189E+03 0.179E+03   -.172E+03 -.188E+03 -.179E+03   0.142E-01 -.266E+00 0.938E-01   0.388E-02 -.422E-03 -.108E-02
   -.215E+03 -.217E+03 -.217E+03   0.218E+03 0.221E+03 0.221E+03   -.296E+01 -.333E+01 -.333E+01   0.605E-02 -.383E-02 -.383E-02
   -.197E+03 0.186E+03 0.186E+03   0.196E+03 -.186E+03 -.186E+03   0.495E+00 0.194E+00 0.194E+00   0.753E-02 0.418E-02 0.418E-02
   0.196E+03 0.185E+03 -.193E+03   -.196E+03 -.185E+03 0.193E+03   0.860E-01 0.290E-01 0.229E+00   0.301E-02 0.443E-02 0.600E-02
   0.196E+03 -.193E+03 0.185E+03   -.196E+03 0.193E+03 -.185E+03   0.860E-01 0.229E+00 0.290E-01   0.301E-02 0.600E-02 0.443E-02
 -----------------------------------------------------------------------------------------------
   -.135E+01 0.135E+01 0.135E+01   0.171E-12 -.199E-12 0.284E-13   0.135E+01 -.135E+01 -.135E+01   -.961E-02 0.961E-02 0.961E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00200     -0.00211     -0.00211        -0.001212      0.003610      0.003610
      2.38250      7.19572      7.19572         0.002820      0.019320      0.019320
      4.80347     -0.00211      4.79936        -0.003610      0.003610      0.001212
      4.80347      4.79936     -0.00211        -0.003610      0.001212      0.003610
      7.20837      2.41887      7.19572        -0.019320     -0.002820      0.019320
      7.20837      7.19572      2.41887        -0.019320      0.019320     -0.002820
      1.90760      2.89376      2.89376         0.178045     -0.178045     -0.178045
      1.21041      1.19600      6.03627        -0.000358     -0.007145      0.002383
      8.37854      8.38913      6.02555        -0.005501     -0.010664      0.005501
      3.61300      1.18836      8.42766        -0.011221      0.011221      0.003367
      6.00005      8.40404      8.40404         0.000647     -0.000647     -0.000647
      1.22203      3.57933      8.37090        -0.010911      0.010911     -0.011600
      8.37854      6.02555      8.38913        -0.005501      0.005501     -0.010664
      3.60536      3.59095      6.03627         0.007145      0.000358      0.002383
      6.01496      6.02555      6.02555         0.010664      0.005501      0.005501
      3.61300      8.42766      1.18836        -0.011221      0.003367      0.011221
      3.60536      6.03627      3.59095         0.007145      0.002383      0.000358
      1.21041      6.03627      1.19600        -0.000358      0.002383     -0.007145
      1.22203      8.37090      3.57933        -0.010911     -0.011600      0.010911
      8.36782      3.59095      1.19600        -0.002383      0.000358     -0.007145
      8.36782      1.19600      3.59095        -0.002383     -0.007145      0.000358
      5.97642      1.18836      1.18836        -0.003367      0.011221      0.011221
      6.03318      3.57933      3.57933         0.011600      0.010911      0.010911
      1.01099      1.05948      3.79037         0.004793     -0.007478     -0.004793
      6.12755      8.27654      6.14171        -0.000331      0.000331      0.001598
      3.71962      1.08174      1.08174        -0.030620      0.030620      0.030620
      8.26238      8.27654      8.27654        -0.001598      0.000331      0.000331
      1.01099      3.79037      1.05948         0.004793     -0.004793     -0.007478
      6.12755      6.14171      8.27654        -0.000331      0.001598      0.000331
      3.74188      3.79037      3.79037         0.007478     -0.004793     -0.004793
      8.24070      6.16338      6.16338         0.007983     -0.007983     -0.007983
      1.05789      5.86639      8.50359        -0.013900      0.008593     -0.013306
      3.47680      8.28427      3.45210        -0.009023      0.002566      0.007856
      1.05789      8.50359      5.86639        -0.013900     -0.013306      0.008593
      3.47805      6.14015      1.32331         0.001342      0.010522     -0.001342
      3.73141      8.53048      8.53048         0.002902      0.009803      0.009803
      1.36992      6.11887      3.43144         0.014444      0.020913     -0.014444
      3.71631      5.87889      5.87889         0.010618      0.017918      0.017918
      1.34926      8.28427      1.32457        -0.007856      0.002566      0.009023
      5.87360      1.06996      8.53048        -0.009803     -0.002902      0.009803
      3.47805      1.32331      6.14015         0.001342     -0.001342      0.010522
      8.53770      3.74347      8.50359        -0.008593      0.013900     -0.013306
      1.36992      3.43144      6.11887         0.014444     -0.014444      0.020913
      8.52520      1.08506      5.87889        -0.017918     -0.010618      0.017918
      1.34926      1.32457      8.28427        -0.007856      0.009023      0.002566
      5.90050      3.74347      5.86639         0.013306      0.013900      0.008593
      3.47680      3.45210      8.28427        -0.009023      0.007856      0.002566
      5.90050      5.86639      3.74347         0.013306      0.008593      0.013900
      8.52520      5.87889      1.08506        -0.017918      0.017918     -0.010618
      5.87360      8.53048      1.06996        -0.009803      0.009803     -0.002902
      8.53770      8.50359      3.74347        -0.008593     -0.013306      0.013900
      8.28521      3.43144      3.43144        -0.020913     -0.014444     -0.014444
      8.26393      1.32331      1.32331        -0.010522     -0.001342     -0.001342
      6.11981      1.32457      3.45210        -0.002566      0.009023      0.007856
      6.11981      3.45210      1.32457        -0.002566      0.007856      0.009023
 -----------------------------------------------------------------------------------
    total drift:                               -0.004781      0.004780      0.004780


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.58680280 eV

  energy  without entropy=     -299.58680280  energy(sigma->0) =     -299.58680280
 
 d Force = 0.3941986E-02[ 0.273E-02, 0.516E-02]  d Energy = 0.4253747E-02-0.312E-03
 d Force = 0.5190798E+00[ 0.503E+00, 0.535E+00]  d Ewald  = 0.5190618E+00 0.180E-04


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


    POTLOK:  cpu time    0.3448: real time    0.3464


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


  energy of chain is (eV)         0.000000 for this image         0.000000
  tangential force (eV/A)        -0.281165
  left and right image   0.436390  0.429545 A
 TANGENT                                        CHAIN-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00489      0.00210      0.00210         0.001375      0.000590      0.000590
     -0.00393     -0.00165     -0.00165        -0.001106     -0.000464     -0.000464
     -0.00210      0.00210     -0.00489        -0.000590      0.000590     -0.001375
     -0.00210     -0.00489      0.00210        -0.000590     -0.001375      0.000590
      0.00165      0.00393     -0.00165         0.000464      0.001106     -0.000464
      0.00165     -0.00165      0.00393         0.000464     -0.000464      0.001106
     -0.56485      0.56485      0.56485        -0.158815      0.158815      0.158815
     -0.00448     -0.01306     -0.01496        -0.001260     -0.003671     -0.004206
      0.00065     -0.00015     -0.00065         0.000183     -0.000041     -0.000183
      0.02033     -0.02033     -0.00757         0.005715     -0.005715     -0.002127
      0.00444     -0.00444     -0.00444         0.001249     -0.001249     -0.001249
      0.00078     -0.00078     -0.01153         0.000218     -0.000218     -0.003241
      0.00065     -0.00065     -0.00015         0.000183     -0.000183     -0.000041
      0.01306      0.00448     -0.01496         0.003671      0.001260     -0.004206
      0.00015     -0.00065     -0.00065         0.000041     -0.000183     -0.000183
      0.02033     -0.00757     -0.02033         0.005715     -0.002127     -0.005715
      0.01306     -0.01496      0.00448         0.003671     -0.004206      0.001260
     -0.00448     -0.01496     -0.01306        -0.001260     -0.004206     -0.003671
      0.00078     -0.01153     -0.00078         0.000218     -0.003241     -0.000218
      0.01496      0.00448     -0.01306         0.004206      0.001260     -0.003671
      0.01496     -0.01306      0.00448         0.004206     -0.003671      0.001260
      0.00757     -0.02033     -0.02033         0.002127     -0.005715     -0.005715
      0.01153     -0.00078     -0.00078         0.003241     -0.000218     -0.000218
      0.00856     -0.01145     -0.00856         0.002408     -0.003220     -0.002408
     -0.00046      0.00046     -0.00476        -0.000128      0.000128     -0.001339
      0.08114     -0.08114     -0.08114         0.022813     -0.022813     -0.022813
      0.00476      0.00046      0.00046         0.001339      0.000128      0.000128
      0.00856     -0.00856     -0.01145         0.002408     -0.002408     -0.003220
     -0.00046     -0.00476      0.00046        -0.000128     -0.001339      0.000128
      0.01145     -0.00856     -0.00856         0.003220     -0.002408     -0.002408
      0.00044     -0.00044     -0.00044         0.000125     -0.000125     -0.000125
     -0.00040     -0.00373      0.00020        -0.000113     -0.001049      0.000057
      0.00010     -0.00409     -0.00453         0.000028     -0.001151     -0.001273
     -0.00040      0.00020     -0.00373        -0.000113      0.000057     -0.001049
     -0.00096     -0.01383      0.00096        -0.000270     -0.003887      0.000270
      0.00825     -0.01000     -0.01000         0.002321     -0.002812     -0.002812
      0.00255     -0.06990     -0.00255         0.000717     -0.019655     -0.000717
      0.00378      0.00010      0.00010         0.001064      0.000028      0.000028
      0.00453     -0.00409     -0.00010         0.001273     -0.001151     -0.000028
      0.01000     -0.00825     -0.01000         0.002812     -0.002321     -0.002812
     -0.00096      0.00096     -0.01383        -0.000270      0.000270     -0.003887
      0.00373      0.00040      0.00020         0.001049      0.000113      0.000057
      0.00255     -0.00255     -0.06990         0.000717     -0.000717     -0.019655
     -0.00010     -0.00378      0.00010        -0.000028     -0.001064      0.000028
      0.00453     -0.00010     -0.00409         0.001273     -0.000028     -0.001151
     -0.00020      0.00040     -0.00373        -0.000057      0.000113     -0.001049
      0.00010     -0.00453     -0.00409         0.000028     -0.001273     -0.001151
     -0.00020     -0.00373      0.00040        -0.000057     -0.001049      0.000113
     -0.00010      0.00010     -0.00378        -0.000028      0.000028     -0.001064
      0.01000     -0.01000     -0.00825         0.002812     -0.002812     -0.002321
      0.00373      0.00020      0.00040         0.001049      0.000057      0.000113
      0.06990     -0.00255     -0.00255         0.019655     -0.000717     -0.000717
      0.01383      0.00096      0.00096         0.003887      0.000270      0.000270
      0.00409     -0.00010     -0.00453         0.001151     -0.000028     -0.001273
      0.00409     -0.00453     -0.00010         0.001151     -0.001273     -0.000028
 -----------------------------------------------------------------------------------
 CHAIN + TOTAL  (eV/Angst)
 ----------------------------------------------
      0.00016      0.00420      0.00420
      0.00171      0.01886      0.01886
     -0.00420      0.00420     -0.00016
     -0.00420     -0.00016      0.00420
     -0.01886     -0.00171      0.01886
     -0.01886      0.01886     -0.00171
      0.01923     -0.01923     -0.01923
     -0.00162     -0.01082     -0.00182
     -0.00532     -0.01071      0.00532
     -0.00551      0.00551      0.00124
      0.00190     -0.00190     -0.00190
     -0.01069      0.01069     -0.01484
     -0.00532      0.00532     -0.01071
      0.01082      0.00162     -0.00182
      0.01071      0.00532      0.00532
     -0.00551      0.00124      0.00551
      0.01082     -0.00182      0.00162
     -0.00162     -0.00182     -0.01082
     -0.01069     -0.01484      0.01069
      0.00182      0.00162     -0.01082
      0.00182     -0.01082      0.00162
     -0.00124      0.00551      0.00551
      0.01484      0.01069      0.01069
      0.00720     -0.01070     -0.00720
     -0.00046      0.00046      0.00026
     -0.00781      0.00781      0.00781
     -0.00026      0.00046      0.00046
      0.00720     -0.00720     -0.01070
     -0.00046      0.00026      0.00046
      0.01070     -0.00720     -0.00720
      0.00811     -0.00811     -0.00811
     -0.01401      0.00754     -0.01325
     -0.00899      0.00142      0.00658
     -0.01401     -0.01325      0.00754
      0.00107      0.00663     -0.00107
      0.00522      0.00699      0.00699
      0.01516      0.00126     -0.01516
      0.01168      0.01795      0.01795
     -0.00658      0.00142      0.00899
     -0.00699     -0.00522      0.00699
      0.00107     -0.00107      0.00663
     -0.00754      0.01401     -0.01325
      0.01516     -0.01516      0.00126
     -0.01795     -0.01168      0.01795
     -0.00658      0.00899      0.00142
      0.01325      0.01401      0.00754
     -0.00899      0.00658      0.00142
      0.01325      0.00754      0.01401
     -0.01795      0.01795     -0.01168
     -0.00699      0.00699     -0.00522
     -0.00754     -0.01325      0.01401
     -0.00126     -0.01516     -0.01516
     -0.00663     -0.00107     -0.00107
     -0.00142      0.00899      0.00658
     -0.00142      0.00658      0.00899
 ----------------------------------------------
 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   91.7614: real time   92.1175
    FEWALD:  cpu time    0.0014: real time    0.0015

 real space projection operators:
  total allocation   :      16190.83 KBytes
  max/ min on nodes  :       1380.91       1317.92

    ORTHCH:  cpu time    1.9103: real time    1.9233
     LOOP+:  cpu time  316.5164: real time  318.1621


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


    POTLOK:  cpu time    0.3583: real time    0.3619
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time   25.8545: real time   26.0044
 BZINTS: Fermi energy:  6.992030;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.543163
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.6946: real time    0.6977
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time   26.9424: real time   27.0990

 eigenvalue-minimisations  :  7752
 total energy-change (2. order) : 0.1413810E-01  (-0.4034759E-01)
 number of electron     453.0000031 magnetization       0.0000009
 augmentation part      131.9873721 magnetization       0.0000008

 Broyden mixing:
  rms(total) = 0.35302E-01    rms(broyden)= 0.35097E-01
  rms(prec ) = 0.37749E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29596.11333356
  -Hartree energ DENC   =    -22835.23665370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53895200
  PAW double counting   =     63399.44675164   -66243.27166582
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.94268764
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.57265503 eV

  energy without entropy =     -299.57265503  energy(sigma->0) =     -299.57265503


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




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


    POTLOK:  cpu time    0.2836: real time    0.2852
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time   19.4935: real time   19.6008
 BZINTS: Fermi energy:  6.991904;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.543543
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.6842: real time    0.6869
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time   20.4975: real time   20.6093

 eigenvalue-minimisations  :  5450
 total energy-change (2. order) :-0.1625527E-01  (-0.1681279E-01)
 number of electron     453.0000031 magnetization       0.0000008
 augmentation part      131.9861913 magnetization       0.0000006

 Broyden mixing:
  rms(total) = 0.23393E-01    rms(broyden)= 0.23379E-01
  rms(prec ) = 0.29249E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6642
  0.6642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29596.11333356
  -Hartree energ DENC   =    -22835.26912427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54045295
  PAW double counting   =     63401.92041791   -66245.75275212
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.92055326
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58891030 eV

  energy without entropy =     -299.58891030  energy(sigma->0) =     -299.58891030


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




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


    POTLOK:  cpu time    0.3024: real time    0.3050
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time   21.7951: real time   21.9146
 BZINTS: Fermi energy:  6.992270;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542365
       DOS:  cpu time    0.0033: real time    0.0034
    CHARGE:  cpu time    0.6794: real time    0.6825
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time   22.8121: real time   22.9374

 eigenvalue-minimisations  :  6288
 total energy-change (2. order) :-0.1929215E-02  (-0.8830157E-03)
 number of electron     453.0000031 magnetization       0.0000007
 augmentation part      131.9876778 magnetization       0.0000006

 Broyden mixing:
  rms(total) = 0.44175E-01    rms(broyden)= 0.44156E-01
  rms(prec ) = 0.63166E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4542
  0.7236  0.1849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29596.11333356
  -Hartree energ DENC   =    -22835.23603912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53977828
  PAW double counting   =     63401.31642052   -66245.14489682
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.95875088
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.59083952 eV

  energy without entropy =     -299.59083952  energy(sigma->0) =     -299.59083952


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




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


    POTLOK:  cpu time    0.2672: real time    0.2691
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time   21.6165: real time   21.7341
 BZINTS: Fermi energy:  6.991850;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542953
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.6824: real time    0.6856
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   22.6020: real time   22.7248

 eigenvalue-minimisations  :  6240
 total energy-change (2. order) : 0.1955951E-02  (-0.3467212E-03)
 number of electron     453.0000031 magnetization       0.0000007
 augmentation part      131.9873079 magnetization       0.0000005

 Broyden mixing:
  rms(total) = 0.14601E-01    rms(broyden)= 0.14569E-01
  rms(prec ) = 0.18255E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4997
  0.6730  0.6730  0.1529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29596.11333356
  -Hartree energ DENC   =    -22835.23406620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53975633
  PAW double counting   =     63401.00144347   -66244.83241916
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.95624651
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58888357 eV

  energy without entropy =     -299.58888357  energy(sigma->0) =     -299.58888357


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




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


    POTLOK:  cpu time    0.2867: real time    0.2885
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time   21.6426: real time   21.7596
 BZINTS: Fermi energy:  6.992066;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.543844
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.6932: real time    0.6967
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time   22.6582: real time   22.7806

 eigenvalue-minimisations  :  6240
 total energy-change (2. order) :-0.9889423E-03  (-0.8898615E-04)
 number of electron     453.0000031 magnetization       0.0000006
 augmentation part      131.9863231 magnetization       0.0000004

 Broyden mixing:
  rms(total) = 0.16939E-01    rms(broyden)= 0.16931E-01
  rms(prec ) = 0.22820E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6165
  1.0714  1.0714  0.1837  0.1395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29596.11333356
  -Hartree energ DENC   =    -22835.25287547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54034211
  PAW double counting   =     63400.77171342   -66244.60689712
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.93480395
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58987251 eV

  energy without entropy =     -299.58987251  energy(sigma->0) =     -299.58987251


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




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


    POTLOK:  cpu time    0.2787: real time    0.2803
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time   21.1110: real time   21.2243
 BZINTS: Fermi energy:  6.991874;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.542892
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6943: real time    0.6975
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time   22.1203: real time   22.2386

 eigenvalue-minimisations  :  6096
 total energy-change (2. order) : 0.9054185E-03  (-0.4266422E-04)
 number of electron     453.0000031 magnetization       0.0000005
 augmentation part      131.9856302 magnetization       0.0000004

 Broyden mixing:
  rms(total) = 0.82508E-02    rms(broyden)= 0.82437E-02
  rms(prec ) = 0.10574E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6463
  1.2278  1.2278  0.4589  0.1789  0.1382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29596.11333356
  -Hartree energ DENC   =    -22835.26589950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54078762
  PAW double counting   =     63400.07904680   -66243.91801120
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.91753931
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58896709 eV

  energy without entropy =     -299.58896709  energy(sigma->0) =     -299.58896709


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




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


    POTLOK:  cpu time    0.3085: real time    0.3104
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   20.7433: real time   20.8576
 BZINTS: Fermi energy:  6.992067;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.543537
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.6873: real time    0.6902
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time   21.7764: real time   21.8957

 eigenvalue-minimisations  :  5936
 total energy-change (2. order) :-0.4805002E-03  (-0.2020994E-04)
 number of electron     453.0000031 magnetization       0.0000003
 augmentation part      131.9870212 magnetization       0.0000002

 Broyden mixing:
  rms(total) = 0.77374E-02    rms(broyden)= 0.77328E-02
  rms(prec ) = 0.10563E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8101
  2.3658  0.9994  0.9994  0.1924  0.1663  0.1374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29596.11333356
  -Hartree energ DENC   =    -22835.23294271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53982970
  PAW double counting   =     63399.75125092   -66243.58436556
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.95586843
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58944759 eV

  energy without entropy =     -299.58944759  energy(sigma->0) =     -299.58944759


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




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


    POTLOK:  cpu time    0.2832: real time    0.2849
    SETDIJ:  cpu time    0.0280: real time    0.0282
     EDDAV:  cpu time   19.7350: real time   19.8465
 BZINTS: Fermi energy:  6.991759;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.543174
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.7179: real time    0.7216
    MIXING:  cpu time    0.0094: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time   20.7769: real time   20.8941

 eigenvalue-minimisations  :  5552
 total energy-change (2. order) : 0.2575163E-03  (-0.7754495E-05)
 number of electron     453.0000031 magnetization       0.0000002
 augmentation part      131.9886760 magnetization       0.0000002

 Broyden mixing:
  rms(total) = 0.13469E-02    rms(broyden)= 0.13424E-02
  rms(prec ) = 0.16642E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7916
  2.4461  0.8806  0.8588  0.8588  0.1925  0.1374  0.1668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29596.11333356
  -Hartree energ DENC   =    -22835.18558350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53854134
  PAW double counting   =     63398.88442643   -66242.70901551
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.01020734
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58919007 eV

  energy without entropy =     -299.58919007  energy(sigma->0) =     -299.58919007


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




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


    POTLOK:  cpu time    0.3067: real time    0.3086
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time   12.3408: real time   12.4093
 BZINTS: Fermi energy:  6.992117;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.543233
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.7147: real time    0.7185
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time   13.4002: real time   13.4747

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.2755325E-04  (-0.1517187E-05)
 number of electron     453.0000031 magnetization       0.0000002
 augmentation part      131.9845830 magnetization       0.0000001

 Broyden mixing:
  rms(total) = 0.18690E-02    rms(broyden)= 0.18681E-02
  rms(prec ) = 0.26707E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7755
  2.4871  1.0184  1.0184  0.9484  0.1374  0.1664  0.1927  0.2355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29596.11333356
  -Hartree energ DENC   =    -22835.29396985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54161970
  PAW double counting   =     63398.98678225   -66242.83047438
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.88582384
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58921763 eV

  energy without entropy =     -299.58921763  energy(sigma->0) =     -299.58921763


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




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


    POTLOK:  cpu time    0.3192: real time    0.3211
    SETDIJ:  cpu time    0.0274: real time    0.0275
     EDDAV:  cpu time   11.7928: real time   11.8602
 BZINTS: Fermi energy:  6.992050;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.543196
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.6949: real time    0.6986
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time   12.8455: real time   12.9188

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.3964767E-04  (-0.1051562E-05)
 number of electron     453.0000031 magnetization       0.0000002
 augmentation part      131.9850489 magnetization       0.0000002

 Broyden mixing:
  rms(total) = 0.12018E-02    rms(broyden)= 0.12010E-02
  rms(prec ) = 0.14904E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7461
  2.4927  1.0973  1.0973  0.9562  0.3974  0.1374  0.1936  0.1670  0.1765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29596.11333356
  -Hartree energ DENC   =    -22835.28058035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54120128
  PAW double counting   =     63398.95311182   -66242.79408875
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.90147047
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58917798 eV

  energy without entropy =     -299.58917798  energy(sigma->0) =     -299.58917798


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




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


    POTLOK:  cpu time    0.2915: real time    0.2933
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time   11.5431: real time   11.6107
 BZINTS: Fermi energy:  6.991881;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.543197
       DOS:  cpu time    0.0033: real time    0.0034
    CHARGE:  cpu time    0.6969: real time    0.7002
    MIXING:  cpu time    0.0093: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time   12.5702: real time   12.6432

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) :-0.1379663E-04  (-0.2472626E-06)
 number of electron     453.0000031 magnetization       0.0000001
 augmentation part      131.9871328 magnetization       0.0000001

 Broyden mixing:
  rms(total) = 0.71292E-03    rms(broyden)= 0.71275E-03
  rms(prec ) = 0.82228E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8146
  2.4828  1.4303  1.4303  0.9634  0.8301  0.3314  0.1374  0.1665  0.1928  0.1811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29596.11333356
  -Hartree energ DENC   =    -22835.22526128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53961810
  PAW double counting   =     63398.86848459   -66242.69935530
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.96532638
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58919178 eV

  energy without entropy =     -299.58919178  energy(sigma->0) =     -299.58919178


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2927: real time    0.2945
    SETDIJ:  cpu time    0.0270: real time    0.0271
     EDDAV:  cpu time   10.5811: real time   10.6335
 BZINTS: Fermi energy:  6.991929;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.543198
       DOS:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time   10.9042: real time   10.9585

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) :-0.8871430E-06  (-0.1090683E-06)
 number of electron     453.0000031 magnetization       0.0000001
 augmentation part      131.9871328 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29596.11333356
  -Hartree energ DENC   =    -22835.23935889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.54008290
  PAW double counting   =     63398.83475597   -66242.66833292
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.94898821
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58919266 eV

  energy without entropy =     -299.58919266  energy(sigma->0) =     -299.58919266


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




 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 -74.4674       2 -74.3411       3 -74.4674       4 -74.4674       5 -74.3411
       6 -74.3411       7 -74.5978       8 -66.6028       9 -66.5652      10 -66.5912
      11 -66.5548      12 -66.4935      13 -66.5652      14 -66.6028      15 -66.5652
      16 -66.5912      17 -66.6028      18 -66.6028      19 -66.4935      20 -66.6028
      21 -66.6028      22 -66.5912      23 -66.4935      24 -85.5917      25 -85.6109
      26 -85.1948      27 -85.6109      28 -85.5917      29 -85.6109      30 -85.5917
      31 -85.0823      32 -85.4116      33 -85.5899      34 -85.4116      35 -85.5523
      36 -85.5540      37 -85.1115      38 -85.4166      39 -85.5899      40 -85.5540
      41 -85.5523      42 -85.4116      43 -85.1115      44 -85.4166      45 -85.5899
      46 -85.4116      47 -85.5899      48 -85.4116      49 -85.4166      50 -85.5540
      51 -85.4116      52 -85.1115      53 -85.5523      54 -85.5899      55 -85.5899
 
 
 
 E-fermi :   6.9919     XC(G=0): -10.6658     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6762      1.00000
      2     -51.6757      1.00000
      3     -51.6757      1.00000
      4     -51.6745      1.00000
      5     -51.6745      1.00000
      6     -51.6741      1.00000
      7     -51.6235      1.00000
      8     -51.6232      1.00000
      9     -51.6232      1.00000
     10     -51.6210      1.00000
     11     -51.6210      1.00000
     12     -51.6207      1.00000
     13     -51.6203      1.00000
     14     -51.6203      1.00000
     15     -51.6202      1.00000
     16     -51.6185      1.00000
     17     -51.6162      1.00000
     18     -51.6162      1.00000
     19     -51.6154      1.00000
     20     -51.6115      1.00000
     21     -51.6115      1.00000
     22     -51.6096      1.00000
     23     -51.6089      1.00000
     24     -51.6089      1.00000
     25     -51.5999      1.00000
     26     -51.5999      1.00000
     27     -51.5985      1.00000
     28     -51.5909      1.00000
     29     -51.5907      1.00000
     30     -51.5907      1.00000
     31     -51.5898      1.00000
     32     -51.5898      1.00000
     33     -51.5896      1.00000
     34     -51.5762      1.00000
     35     -51.5762      1.00000
     36     -51.5740      1.00000
     37     -51.5598      1.00000
     38     -51.5593      1.00000
     39     -51.5593      1.00000
     40     -51.5568      1.00000
     41     -51.5568      1.00000
     42     -51.5567      1.00000
     43     -51.5293      1.00000
     44     -51.5293      1.00000
     45     -51.5293      1.00000
     46     -51.4534      1.00000
     47     -51.4534      1.00000
     48     -51.4533      1.00000
     49      -8.7868      1.00000
     50      -7.9521      1.00000
     51      -7.9206      1.00000
     52      -7.9206      1.00000
     53      -7.8889      1.00000
     54      -7.8889      1.00000
     55      -7.8325      1.00000
     56      -7.1981      1.00000
     57      -6.9609      1.00000
     58      -6.9609      1.00000
     59      -6.9031      1.00000
     60      -6.8558      1.00000
     61      -6.8558      1.00000
     62      -6.7859      1.00000
     63      -6.7859      1.00000
     64      -6.7455      1.00000
     65      -6.7216      1.00000
     66      -6.7216      1.00000
     67      -6.5636      1.00000
     68      -6.5146      1.00000
     69      -6.5146      1.00000
     70      -6.4436      1.00000
     71      -6.3478      1.00000
     72      -6.3478      1.00000
     73      -6.2094      1.00000
     74      -6.2094      1.00000
     75      -6.1758      1.00000
     76      -6.0823      1.00000
     77      -6.0470      1.00000
     78      -5.8448      1.00000
     79      -5.8448      1.00000
     80      -5.7918      1.00000
     81      -1.5946      1.00000
     82      -0.7963      1.00000
     83      -0.3200      1.00000
     84      -0.2393      1.00000
     85      -0.2393      1.00000
     86       0.0117      1.00000
     87       0.0117      1.00000
     88       0.0510      1.00000
     89       0.1433      1.00000
     90       0.1433      1.00000
     91       0.3977      1.00000
     92       0.3977      1.00000
     93       0.4719      1.00000
     94       0.5828      1.00000
     95       0.5828      1.00000
     96       0.7556      1.00000
     97       0.9744      1.00000
     98       0.9744      1.00000
     99       1.0332      1.00000
    100       1.0332      1.00000
    101       1.0434      1.00000
    102       1.1293      1.00000
    103       1.1668      1.00000
    104       1.1668      1.00000
    105       1.4073      1.00000
    106       1.7346      1.00000
    107       1.7346      1.00000
    108       1.8038      1.00000
    109       1.8038      1.00000
    110       1.8205      1.00000
    111       1.8415      1.00000
    112       1.9250      1.00000
    113       1.9250      1.00000
    114       1.9431      1.00000
    115       1.9431      1.00000
    116       1.9550      1.00000
    117       1.9732      1.00000
    118       1.9792      1.00000
    119       1.9792      1.00000
    120       2.0480      1.00000
    121       2.0655      1.00000
    122       2.0655      1.00000
    123       2.0828      1.00000
    124       2.0828      1.00000
    125       2.0875      1.00000
    126       2.1896      1.00000
    127       2.2130      1.00000
    128       2.2804      1.00000
    129       2.2804      1.00000
    130       2.3496      1.00000
    131       2.3496      1.00000
    132       2.4852      1.00000
    133       2.4852      1.00000
    134       2.5267      1.00000
    135       2.5267      1.00000
    136       2.7327      1.00000
    137       2.8673      1.00000
    138       2.8840      1.00000
    139       2.8840      1.00000
    140       2.9209      1.00000
    141       2.9644      1.00000
    142       2.9644      1.00000
    143       2.9964      1.00000
    144       3.0185      1.00000
    145       3.0185      1.00000
    146       3.0248      1.00000
    147       3.0583      1.00000
    148       3.0583      1.00000
    149       3.0795      1.00000
    150       3.0795      1.00000
    151       3.2081      1.00000
    152       3.2274      1.00000
    153       3.2452      1.00000
    154       3.2452      1.00000
    155       3.4564      1.00000
    156       3.4564      1.00000
    157       3.5969      1.00000
    158       3.6210      1.00000
    159       3.8692      1.00000
    160       3.9568      1.00000
    161       3.9568      1.00000
    162       4.0871      1.00000
    163       4.0871      1.00000
    164       4.1778      1.00000
    165       4.2074      1.00000
    166       4.2166      1.00000
    167       4.2166      1.00000
    168       4.4605      1.00000
    169       4.4750      1.00000
    170       4.4750      1.00000
    171       4.7016      1.00000
    172       4.7266      1.00000
    173       4.7266      1.00000
    174       4.7974      1.00000
    175       4.7974      1.00000
    176       4.8616      1.00000
    177       5.1160      1.00000
    178       5.1160      1.00000
    179       5.1558      1.00000
    180       5.1558      1.00000
    181       5.2148      1.00000
    182       5.3026      1.00000
    183       5.3026      1.00000
    184       5.3148      1.00000
    185       5.3452      1.00000
    186       5.5559      1.00000
    187       5.5867      1.00000
    188       5.5867      1.00000
    189       5.6181      1.00000
    190       5.6251      1.00000
    191       5.6251      1.00000
    192       5.6344      1.00000
    193       5.6406      1.00000
    194       5.6478      1.00000
    195       5.6478      1.00000
    196       5.6620      1.00000
    197       5.6620      1.00000
    198       5.6628      1.00000
    199       5.6666      1.00000
    200       5.6666      1.00000
    201       5.7039      1.00000
    202       5.7039      1.00000
    203       5.7050      1.00000
    204       5.7480      1.00000
    205       5.7480      1.00000
    206       5.7729      1.00000
    207       5.7868      1.00000
    208       5.8066      1.00000
    209       5.8066      1.00000
    210       5.8862      1.00000
    211       5.8862      1.00000
    212       5.9521      1.00000
    213       5.9994      1.00000
    214       5.9994      1.00000
    215       6.0701      1.00000
    216       6.1272      1.00000
    217       6.1272      1.00000
    218       6.1583      1.00000
    219       6.2610      1.00000
    220       6.2610      1.00000
    221       6.2752      1.00000
    222       6.3690      1.00000
    223       6.3699      1.00000
    224       6.3699      1.00000
    225       6.5485      1.18144
    226       6.5673      1.18993
    227       6.6005      1.20483
    228       6.6005      1.20720
    229       6.6295      0.84627
    230       6.6295      0.81721
    231       6.6884      0.58728
    232       6.7625      0.36957
    233       6.7625      0.29537
    234       6.9669      0.00403
    235       6.9669      0.00322
    236       6.9745      0.00143
    237       7.9787      0.00000
    238       7.9787      0.00000
    239       7.9888      0.00000
    240       8.0120      0.00000
    241       8.0120      0.00000
    242       8.0734      0.00000
    243       8.1064      0.00000
    244       8.1142      0.00000
    245       8.1142      0.00000
    246       8.1161      0.00000
    247       8.1776      0.00000
    248       8.1776      0.00000
    249       8.2187      0.00000
    250       8.2187      0.00000
    251       8.2327      0.00000
    252       8.4101      0.00000
    253       8.4101      0.00000
    254       8.4597      0.00000
    255       8.4597      0.00000
    256       8.4796      0.00000
    257       8.6943      0.00000
    258       8.9213      0.00000
    259       9.2382      0.00000
    260       9.2382      0.00000
    261       9.7675      0.00000
    262      10.6923      0.00000
    263      10.8594      0.00000
    264      10.8594      0.00000
    265      10.8983      0.00000
    266      11.0589      0.00000
    267      11.0589      0.00000
    268      11.2351      0.00000
    269      11.2351      0.00000
    270      11.3522      0.00000
    271      11.4521      0.00000
    272      11.4521      0.00000
    273      11.6993      0.00000
    274      11.6993      0.00000
    275      11.7609      0.00000
    276      11.9071      0.00000
    277      12.0115      0.00000
    278      12.1133      0.00000
    279      12.1133      0.00000
    280      12.3854      0.00000
    281      12.4038      0.00000
    282      12.4038      0.00000
    283      12.5177      0.00000
    284      12.6205      0.00000
    285      12.6205      0.00000
    286      12.7090      0.00000
    287      12.8090      0.00000
    288      12.8090      0.00000
    289      12.8779      0.00000
    290      12.9775      0.00000
    291      12.9775      0.00000
    292      13.0162      0.00000
    293      13.0162      0.00000
    294      13.0493      0.00000
    295      13.0791      0.00000
    296      13.0809      0.00000
    297      13.0809      0.00000
    298      13.1612      0.00000
    299      13.1612      0.00000
    300      13.2847      0.00000
    301      13.2847      0.00000
    302      13.3660      0.00000
    303      13.6025      0.00000
    304      13.6025      0.00000
    305      13.6588      0.00000
    306      13.7383      0.00000
    307      13.9117      0.00000
    308      13.9117      0.00000
    309      13.9761      0.00000
    310      13.9761      0.00000
    311      14.6701      0.00000
    312      14.6701      0.00000
    313      14.7362      0.00000
    314      14.7362      0.00000
    315      14.8411      0.00000
    316      14.8949      0.00000
    317      14.9179      0.00000
    318      14.9220      0.00000
    319      14.9220      0.00000
    320      15.0344      0.00000
    321      15.1933      0.00000
    322      15.2264      0.00000
    323      15.2264      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6762      1.00000
      2     -51.6757      1.00000
      3     -51.6757      1.00000
      4     -51.6745      1.00000
      5     -51.6745      1.00000
      6     -51.6741      1.00000
      7     -51.6235      1.00000
      8     -51.6232      1.00000
      9     -51.6232      1.00000
     10     -51.6211      1.00000
     11     -51.6210      1.00000
     12     -51.6207      1.00000
     13     -51.6203      1.00000
     14     -51.6203      1.00000
     15     -51.6202      1.00000
     16     -51.6185      1.00000
     17     -51.6162      1.00000
     18     -51.6162      1.00000
     19     -51.6153      1.00000
     20     -51.6116      1.00000
     21     -51.6115      1.00000
     22     -51.6096      1.00000
     23     -51.6089      1.00000
     24     -51.6089      1.00000
     25     -51.5999      1.00000
     26     -51.5999      1.00000
     27     -51.5985      1.00000
     28     -51.5909      1.00000
     29     -51.5907      1.00000
     30     -51.5907      1.00000
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    318      14.6103      0.00000
    319      14.8181      0.00000
    320      14.8922      0.00000
    321      14.9884      0.00000
    322      15.0300      0.00000
    323      15.0904      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6761      1.00000
      2     -51.6758      1.00000
      3     -51.6758      1.00000
      4     -51.6745      1.00000
      5     -51.6745      1.00000
      6     -51.6741      1.00000
      7     -51.6235      1.00000
      8     -51.6232      1.00000
      9     -51.6232      1.00000
     10     -51.6210      1.00000
     11     -51.6210      1.00000
     12     -51.6207      1.00000
     13     -51.6203      1.00000
     14     -51.6203      1.00000
     15     -51.6202      1.00000
     16     -51.6185      1.00000
     17     -51.6162      1.00000
     18     -51.6162      1.00000
     19     -51.6154      1.00000
     20     -51.6115      1.00000
     21     -51.6115      1.00000
     22     -51.6096      1.00000
     23     -51.6089      1.00000
     24     -51.6089      1.00000
     25     -51.5999      1.00000
     26     -51.5999      1.00000
     27     -51.5985      1.00000
     28     -51.5909      1.00000
     29     -51.5907      1.00000
     30     -51.5907      1.00000
     31     -51.5898      1.00000
     32     -51.5898      1.00000
     33     -51.5896      1.00000
     34     -51.5762      1.00000
     35     -51.5762      1.00000
     36     -51.5740      1.00000
     37     -51.5598      1.00000
     38     -51.5593      1.00000
     39     -51.5593      1.00000
     40     -51.5568      1.00000
     41     -51.5567      1.00000
     42     -51.5567      1.00000
     43     -51.5293      1.00000
     44     -51.5293      1.00000
     45     -51.5293      1.00000
     46     -51.4534      1.00000
     47     -51.4534      1.00000
     48     -51.4534      1.00000
     49      -8.2864      1.00000
     50      -8.2619      1.00000
     51      -8.2560      1.00000
     52      -8.2560      1.00000
     53      -7.8064      1.00000
     54      -7.7916      1.00000
     55      -7.7916      1.00000
     56      -7.5528      1.00000
     57      -6.8679      1.00000
     58      -6.8679      1.00000
     59      -6.7977      1.00000
     60      -6.7680      1.00000
     61      -6.6244      1.00000
     62      -6.6244      1.00000
     63      -6.5727      1.00000
     64      -6.5727      1.00000
     65      -6.5698      1.00000
     66      -6.5617      1.00000
     67      -6.5617      1.00000
     68      -6.5197      1.00000
     69      -6.4970      1.00000
     70      -6.4970      1.00000
     71      -6.4300      1.00000
     72      -6.4300      1.00000
     73      -6.3717      1.00000
     74      -6.3717      1.00000
     75      -6.3492      1.00000
     76      -6.0886      1.00000
     77      -5.9372      1.00000
     78      -5.9372      1.00000
     79      -5.9092      1.00000
     80      -5.8909      1.00000
     81      -0.7707      1.00000
     82      -0.6423      1.00000
     83      -0.6423      1.00000
     84      -0.4927      1.00000
     85      -0.4052      1.00000
     86      -0.4052      1.00000
     87      -0.2961      1.00000
     88       0.3703      1.00000
     89       0.3870      1.00000
     90       0.3870      1.00000
     91       0.4601      1.00000
     92       0.4844      1.00000
     93       0.4844      1.00000
     94       0.5174      1.00000
     95       0.5567      1.00000
     96       0.5567      1.00000
     97       0.9240      1.00000
     98       0.9436      1.00000
     99       0.9436      1.00000
    100       1.0015      1.00000
    101       1.0060      1.00000
    102       1.0060      1.00000
    103       1.0470      1.00000
    104       1.0470      1.00000
    105       1.1561      1.00000
    106       1.1561      1.00000
    107       1.3301      1.00000
    108       1.4505      1.00000
    109       1.6665      1.00000
    110       1.6665      1.00000
    111       1.7974      1.00000
    112       1.8519      1.00000
    113       1.8992      1.00000
    114       1.9029      1.00000
    115       1.9029      1.00000
    116       1.9202      1.00000
    117       1.9202      1.00000
    118       1.9965      1.00000
    119       1.9967      1.00000
    120       1.9967      1.00000
    121       2.3542      1.00000
    122       2.3542      1.00000
    123       2.3707      1.00000
    124       2.4133      1.00000
    125       2.4176      1.00000
    126       2.4176      1.00000
    127       2.5179      1.00000
    128       2.5188      1.00000
    129       2.5248      1.00000
    130       2.5248      1.00000
    131       2.5684      1.00000
    132       2.5684      1.00000
    133       2.6071      1.00000
    134       2.6071      1.00000
    135       2.6264      1.00000
    136       2.6276      1.00000
    137       2.6276      1.00000
    138       2.7175      1.00000
    139       2.7175      1.00000
    140       2.7414      1.00000
    141       2.7831      1.00000
    142       2.8650      1.00000
    143       2.9026      1.00000
    144       2.9026      1.00000
    145       2.9361      1.00000
    146       2.9361      1.00000
    147       3.0263      1.00000
    148       3.0263      1.00000
    149       3.0583      1.00000
    150       3.0583      1.00000
    151       3.0633      1.00000
    152       3.1198      1.00000
    153       3.4080      1.00000
    154       3.4080      1.00000
    155       3.4971      1.00000
    156       3.6155      1.00000
    157       3.7310      1.00000
    158       3.7310      1.00000
    159       3.7705      1.00000
    160       3.8204      1.00000
    161       3.8204      1.00000
    162       4.0658      1.00000
    163       4.0658      1.00000
    164       4.2341      1.00000
    165       4.4628      1.00000
    166       4.5677      1.00000
    167       4.5912      1.00000
    168       4.5912      1.00000
    169       4.8518      1.00000
    170       4.8625      1.00000
    171       4.8625      1.00000
    172       4.9373      1.00000
    173       4.9373      1.00000
    174       4.9722      1.00000
    175       4.9800      1.00000
    176       4.9800      1.00000
    177       5.1626      1.00000
    178       5.1626      1.00000
    179       5.1714      1.00000
    180       5.2137      1.00000
    181       5.2137      1.00000
    182       5.2238      1.00000
    183       5.2294      1.00000
    184       5.2294      1.00000
    185       5.3287      1.00000
    186       5.3287      1.00000
    187       5.3700      1.00000
    188       5.4320      1.00000
    189       5.5246      1.00000
    190       5.5318      1.00000
    191       5.5318      1.00000
    192       5.5524      1.00000
    193       5.5747      1.00000
    194       5.5747      1.00000
    195       5.6128      1.00000
    196       5.6260      1.00000
    197       5.6260      1.00000
    198       5.6369      1.00000
    199       5.6369      1.00000
    200       5.6373      1.00000
    201       5.6538      1.00000
    202       5.6622      1.00000
    203       5.6622      1.00000
    204       5.6774      1.00000
    205       5.7576      1.00000
    206       5.7576      1.00000
    207       5.7862      1.00000
    208       5.7862      1.00000
    209       5.7921      1.00000
    210       5.8703      1.00000
    211       5.9066      1.00000
    212       5.9236      1.00000
    213       5.9236      1.00000
    214       5.9431      1.00000
    215       5.9506      1.00000
    216       5.9506      1.00000
    217       5.9850      1.00000
    218       5.9850      1.00000
    219       6.0170      1.00000
    220       6.0170      1.00000
    221       6.0535      1.00000
    222       6.0535      1.00000
    223       6.0687      1.00000
    224       6.0976      1.00000
    225       7.1004      0.28684
    226       7.1251      0.20801
    227       7.1251      0.16661
    228       7.3262     -0.06799
    229       7.3687     -0.03761
    230       7.3702     -0.03529
    231       7.3702     -0.02342
    232       7.4046     -0.02292
    233       7.4046     -0.01527
    234       7.4814     -0.00071
    235       7.4814     -0.00050
    236       7.5202     -0.00026
    237       7.5202      0.00000
    238       7.5619      0.00000
    239       7.6001      0.00000
    240       7.6001      0.00000
    241       7.6044      0.00000
    242       7.7496      0.00000
    243       7.7496      0.00000
    244       7.7658      0.00000
    245       7.8646      0.00000
    246       7.9051      0.00000
    247       7.9051      0.00000
    248       7.9892      0.00000
    249       8.1400      0.00000
    250       8.1401      0.00000
    251       8.1401      0.00000
    252       8.1830      0.00000
    253       8.1830      0.00000
    254       8.3328      0.00000
    255       8.3544      0.00000
    256       8.3544      0.00000
    257       9.1437      0.00000
    258       9.6095      0.00000
    259       9.6095      0.00000
    260       9.6163      0.00000
    261       9.9046      0.00000
    262      10.2558      0.00000
    263      10.2558      0.00000
    264      10.2832      0.00000
    265      10.2930      0.00000
    266      10.3184      0.00000
    267      10.3184      0.00000
    268      10.6613      0.00000
    269      10.6613      0.00000
    270      10.9556      0.00000
    271      10.9556      0.00000
    272      11.0718      0.00000
    273      11.4594      0.00000
    274      11.4594      0.00000
    275      11.4897      0.00000
    276      11.7358      0.00000
    277      11.7358      0.00000
    278      11.8103      0.00000
    279      11.8110      0.00000
    280      11.9685      0.00000
    281      11.9771      0.00000
    282      11.9771      0.00000
    283      12.0713      0.00000
    284      12.0713      0.00000
    285      12.1705      0.00000
    286      12.4455      0.00000
    287      12.4513      0.00000
    288      12.4513      0.00000
    289      12.7094      0.00000
    290      12.8393      0.00000
    291      12.8393      0.00000
    292      13.3675      0.00000
    293      13.3675      0.00000
    294      13.4322      0.00000
    295      13.5183      0.00000
    296      13.5335      0.00000
    297      13.5335      0.00000
    298      13.5555      0.00000
    299      13.6484      0.00000
    300      13.6484      0.00000
    301      13.6704      0.00000
    302      13.8537      0.00000
    303      13.8537      0.00000
    304      13.9029      0.00000
    305      13.9029      0.00000
    306      14.1003      0.00000
    307      14.2467      0.00000
    308      14.2467      0.00000
    309      14.5484      0.00000
    310      14.5484      0.00000
    311      14.6485      0.00000
    312      14.6608      0.00000
    313      14.7096      0.00000
    314      14.7096      0.00000
    315      14.8090      0.00000
    316      14.8451      0.00000
    317      14.8451      0.00000
    318      14.8508      0.00000
    319      15.0587      0.00000
    320      15.0587      0.00000
    321      15.0681      0.00000
    322      15.1015      0.00000
    323      15.1761      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6762      1.00000
      2     -51.6757      1.00000
      3     -51.6757      1.00000
      4     -51.6745      1.00000
      5     -51.6745      1.00000
      6     -51.6741      1.00000
      7     -51.6235      1.00000
      8     -51.6232      1.00000
      9     -51.6232      1.00000
     10     -51.6210      1.00000
     11     -51.6210      1.00000
     12     -51.6207      1.00000
     13     -51.6203      1.00000
     14     -51.6203      1.00000
     15     -51.6202      1.00000
     16     -51.6185      1.00000
     17     -51.6162      1.00000
     18     -51.6162      1.00000
     19     -51.6154      1.00000
     20     -51.6115      1.00000
     21     -51.6115      1.00000
     22     -51.6096      1.00000
     23     -51.6089      1.00000
     24     -51.6089      1.00000
     25     -51.5999      1.00000
     26     -51.5999      1.00000
     27     -51.5985      1.00000
     28     -51.5909      1.00000
     29     -51.5907      1.00000
     30     -51.5907      1.00000
     31     -51.5898      1.00000
     32     -51.5898      1.00000
     33     -51.5896      1.00000
     34     -51.5762      1.00000
     35     -51.5762      1.00000
     36     -51.5740      1.00000
     37     -51.5598      1.00000
     38     -51.5593      1.00000
     39     -51.5593      1.00000
     40     -51.5568      1.00000
     41     -51.5568      1.00000
     42     -51.5567      1.00000
     43     -51.5293      1.00000
     44     -51.5293      1.00000
     45     -51.5293      1.00000
     46     -51.4534      1.00000
     47     -51.4534      1.00000
     48     -51.4533      1.00000
     49      -8.7868      1.00000
     50      -7.9521      1.00000
     51      -7.9206      1.00000
     52      -7.9206      1.00000
     53      -7.8889      1.00000
     54      -7.8889      1.00000
     55      -7.8325      1.00000
     56      -7.1981      1.00000
     57      -6.9609      1.00000
     58      -6.9609      1.00000
     59      -6.9031      1.00000
     60      -6.8558      1.00000
     61      -6.8558      1.00000
     62      -6.7859      1.00000
     63      -6.7859      1.00000
     64      -6.7455      1.00000
     65      -6.7216      1.00000
     66      -6.7216      1.00000
     67      -6.5636      1.00000
     68      -6.5146      1.00000
     69      -6.5146      1.00000
     70      -6.4436      1.00000
     71      -6.3478      1.00000
     72      -6.3478      1.00000
     73      -6.2094      1.00000
     74      -6.2094      1.00000
     75      -6.1758      1.00000
     76      -6.0823      1.00000
     77      -6.0470      1.00000
     78      -5.8448      1.00000
     79      -5.8448      1.00000
     80      -5.7918      1.00000
     81      -1.5946      1.00000
     82      -0.7963      1.00000
     83      -0.3200      1.00000
     84      -0.2393      1.00000
     85      -0.2393      1.00000
     86       0.0117      1.00000
     87       0.0117      1.00000
     88       0.0510      1.00000
     89       0.1433      1.00000
     90       0.1433      1.00000
     91       0.3977      1.00000
     92       0.3977      1.00000
     93       0.4719      1.00000
     94       0.5828      1.00000
     95       0.5828      1.00000
     96       0.7556      1.00000
     97       0.9744      1.00000
     98       0.9744      1.00000
     99       1.0332      1.00000
    100       1.0332      1.00000
    101       1.0434      1.00000
    102       1.1293      1.00000
    103       1.1668      1.00000
    104       1.1668      1.00000
    105       1.4073      1.00000
    106       1.7346      1.00000
    107       1.7346      1.00000
    108       1.8038      1.00000
    109       1.8038      1.00000
    110       1.8205      1.00000
    111       1.8415      1.00000
    112       1.9250      1.00000
    113       1.9250      1.00000
    114       1.9431      1.00000
    115       1.9431      1.00000
    116       1.9550      1.00000
    117       1.9732      1.00000
    118       1.9792      1.00000
    119       1.9792      1.00000
    120       2.0480      1.00000
    121       2.0655      1.00000
    122       2.0655      1.00000
    123       2.0828      1.00000
    124       2.0828      1.00000
    125       2.0875      1.00000
    126       2.1896      1.00000
    127       2.2130      1.00000
    128       2.2804      1.00000
    129       2.2804      1.00000
    130       2.3496      1.00000
    131       2.3496      1.00000
    132       2.4852      1.00000
    133       2.4852      1.00000
    134       2.5267      1.00000
    135       2.5267      1.00000
    136       2.7327      1.00000
    137       2.8673      1.00000
    138       2.8840      1.00000
    139       2.8840      1.00000
    140       2.9209      1.00000
    141       2.9644      1.00000
    142       2.9644      1.00000
    143       2.9964      1.00000
    144       3.0185      1.00000
    145       3.0185      1.00000
    146       3.0248      1.00000
    147       3.0583      1.00000
    148       3.0583      1.00000
    149       3.0795      1.00000
    150       3.0795      1.00000
    151       3.2081      1.00000
    152       3.2274      1.00000
    153       3.2452      1.00000
    154       3.2452      1.00000
    155       3.4564      1.00000
    156       3.4564      1.00000
    157       3.5969      1.00000
    158       3.6210      1.00000
    159       3.8692      1.00000
    160       3.9568      1.00000
    161       3.9568      1.00000
    162       4.0871      1.00000
    163       4.0871      1.00000
    164       4.1778      1.00000
    165       4.2074      1.00000
    166       4.2166      1.00000
    167       4.2166      1.00000
    168       4.4605      1.00000
    169       4.4750      1.00000
    170       4.4750      1.00000
    171       4.7016      1.00000
    172       4.7266      1.00000
    173       4.7266      1.00000
    174       4.7974      1.00000
    175       4.7974      1.00000
    176       4.8616      1.00000
    177       5.1160      1.00000
    178       5.1160      1.00000
    179       5.1558      1.00000
    180       5.1558      1.00000
    181       5.2148      1.00000
    182       5.3026      1.00000
    183       5.3026      1.00000
    184       5.3148      1.00000
    185       5.3452      1.00000
    186       5.5559      1.00000
    187       5.5867      1.00000
    188       5.5867      1.00000
    189       5.6181      1.00000
    190       5.6251      1.00000
    191       5.6251      1.00000
    192       5.6344      1.00000
    193       5.6406      1.00000
    194       5.6478      1.00000
    195       5.6478      1.00000
    196       5.6620      1.00000
    197       5.6620      1.00000
    198       5.6628      1.00000
    199       5.6666      1.00000
    200       5.6666      1.00000
    201       5.7039      1.00000
    202       5.7039      1.00000
    203       5.7050      1.00000
    204       5.7480      1.00000
    205       5.7480      1.00000
    206       5.7729      1.00000
    207       5.7868      1.00000
    208       5.8066      1.00000
    209       5.8066      1.00000
    210       5.8862      1.00000
    211       5.8862      1.00000
    212       5.9521      1.00000
    213       5.9994      1.00000
    214       5.9994      1.00000
    215       6.0701      1.00000
    216       6.1272      1.00000
    217       6.1272      1.00000
    218       6.1583      1.00000
    219       6.2610      1.00000
    220       6.2610      1.00000
    221       6.2752      1.00000
    222       6.3690      1.00000
    223       6.3699      1.00000
    224       6.3699      1.00000
    225       6.5485      1.18144
    226       6.5673      1.18993
    227       6.6005      1.20483
    228       6.6005      1.20720
    229       6.6295      0.84627
    230       6.6295      0.81721
    231       6.6884      0.58728
    232       6.7625      0.36957
    233       6.7625      0.29537
    234       6.9669      0.00403
    235       6.9669      0.00322
    236       6.9745      0.00143
    237       7.9787      0.00000
    238       7.9787      0.00000
    239       7.9888      0.00000
    240       8.0120      0.00000
    241       8.0120      0.00000
    242       8.0734      0.00000
    243       8.1064      0.00000
    244       8.1142      0.00000
    245       8.1142      0.00000
    246       8.1161      0.00000
    247       8.1776      0.00000
    248       8.1776      0.00000
    249       8.2187      0.00000
    250       8.2187      0.00000
    251       8.2327      0.00000
    252       8.4101      0.00000
    253       8.4101      0.00000
    254       8.4597      0.00000
    255       8.4597      0.00000
    256       8.4796      0.00000
    257       8.6943      0.00000
    258       8.9213      0.00000
    259       9.2382      0.00000
    260       9.2382      0.00000
    261       9.7675      0.00000
    262      10.6923      0.00000
    263      10.8594      0.00000
    264      10.8594      0.00000
    265      10.8983      0.00000
    266      11.0589      0.00000
    267      11.0589      0.00000
    268      11.2351      0.00000
    269      11.2351      0.00000
    270      11.3522      0.00000
    271      11.4521      0.00000
    272      11.4521      0.00000
    273      11.6993      0.00000
    274      11.6993      0.00000
    275      11.7609      0.00000
    276      11.9071      0.00000
    277      12.0115      0.00000
    278      12.1133      0.00000
    279      12.1133      0.00000
    280      12.3854      0.00000
    281      12.4038      0.00000
    282      12.4038      0.00000
    283      12.5177      0.00000
    284      12.6205      0.00000
    285      12.6205      0.00000
    286      12.7090      0.00000
    287      12.8090      0.00000
    288      12.8090      0.00000
    289      12.8779      0.00000
    290      12.9775      0.00000
    291      12.9775      0.00000
    292      13.0162      0.00000
    293      13.0162      0.00000
    294      13.0493      0.00000
    295      13.0791      0.00000
    296      13.0809      0.00000
    297      13.0809      0.00000
    298      13.1612      0.00000
    299      13.1612      0.00000
    300      13.2847      0.00000
    301      13.2847      0.00000
    302      13.3660      0.00000
    303      13.6025      0.00000
    304      13.6025      0.00000
    305      13.6588      0.00000
    306      13.7383      0.00000
    307      13.9117      0.00000
    308      13.9117      0.00000
    309      13.9761      0.00000
    310      13.9761      0.00000
    311      14.6701      0.00000
    312      14.6701      0.00000
    313      14.7362      0.00000
    314      14.7362      0.00000
    315      14.8411      0.00000
    316      14.8949      0.00000
    317      14.9179      0.00000
    318      14.9220      0.00000
    319      14.9220      0.00000
    320      15.0344      0.00000
    321      15.1933      0.00000
    322      15.2264      0.00000
    323      15.2264      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6762      1.00000
      2     -51.6757      1.00000
      3     -51.6757      1.00000
      4     -51.6745      1.00000
      5     -51.6745      1.00000
      6     -51.6741      1.00000
      7     -51.6235      1.00000
      8     -51.6232      1.00000
      9     -51.6232      1.00000
     10     -51.6211      1.00000
     11     -51.6210      1.00000
     12     -51.6207      1.00000
     13     -51.6203      1.00000
     14     -51.6203      1.00000
     15     -51.6202      1.00000
     16     -51.6185      1.00000
     17     -51.6162      1.00000
     18     -51.6162      1.00000
     19     -51.6153      1.00000
     20     -51.6116      1.00000
     21     -51.6115      1.00000
     22     -51.6096      1.00000
     23     -51.6089      1.00000
     24     -51.6089      1.00000
     25     -51.5999      1.00000
     26     -51.5999      1.00000
     27     -51.5985      1.00000
     28     -51.5909      1.00000
     29     -51.5907      1.00000
     30     -51.5907      1.00000
     31     -51.5898      1.00000
     32     -51.5898      1.00000
     33     -51.5896      1.00000
     34     -51.5762      1.00000
     35     -51.5762      1.00000
     36     -51.5740      1.00000
     37     -51.5598      1.00000
     38     -51.5593      1.00000
     39     -51.5593      1.00000
     40     -51.5568      1.00000
     41     -51.5568      1.00000
     42     -51.5567      1.00000
     43     -51.5293      1.00000
     44     -51.5293      1.00000
     45     -51.5293      1.00000
     46     -51.4534      1.00000
     47     -51.4533      1.00000
     48     -51.4533      1.00000
     49      -8.5619      1.00000
     50      -8.5153      1.00000
     51      -7.8947      1.00000
     52      -7.8872      1.00000
     53      -7.8569      1.00000
     54      -7.8526      1.00000
     55      -7.3786      1.00000
     56      -7.3022      1.00000
     57      -7.1743      1.00000
     58      -7.0963      1.00000
     59      -7.0783      1.00000
     60      -6.9457      1.00000
     61      -6.7512      1.00000
     62      -6.7258      1.00000
     63      -6.6897      1.00000
     64      -6.6494      1.00000
     65      -6.6359      1.00000
     66      -6.6043      1.00000
     67      -6.5629      1.00000
     68      -6.4711      1.00000
     69      -6.4522      1.00000
     70      -6.3840      1.00000
     71      -6.3455      1.00000
     72      -6.3442      1.00000
     73      -6.3003      1.00000
     74      -6.2978      1.00000
     75      -6.2587      1.00000
     76      -6.0507      1.00000
     77      -5.9426      1.00000
     78      -5.9149      1.00000
     79      -5.8647      1.00000
     80      -5.8353      1.00000
     81      -1.0613      1.00000
     82      -1.0108      1.00000
     83      -0.5557      1.00000
     84      -0.3995      1.00000
     85      -0.0080      1.00000
     86       0.0136      1.00000
     87       0.0985      1.00000
     88       0.1720      1.00000
     89       0.2031      1.00000
     90       0.2101      1.00000
     91       0.2469      1.00000
     92       0.2574      1.00000
     93       0.3030      1.00000
     94       0.3186      1.00000
     95       0.5127      1.00000
     96       0.5919      1.00000
     97       0.6073      1.00000
     98       0.9701      1.00000
     99       1.1058      1.00000
    100       1.1751      1.00000
    101       1.2141      1.00000
    102       1.2170      1.00000
    103       1.2951      1.00000
    104       1.3705      1.00000
    105       1.3942      1.00000
    106       1.4632      1.00000
    107       1.4714      1.00000
    108       1.4971      1.00000
    109       1.5321      1.00000
    110       1.5403      1.00000
    111       1.7426      1.00000
    112       1.8006      1.00000
    113       1.8019      1.00000
    114       1.8046      1.00000
    115       1.8177      1.00000
    116       1.8528      1.00000
    117       1.8776      1.00000
    118       1.8868      1.00000
    119       1.9034      1.00000
    120       2.1204      1.00000
    121       2.2763      1.00000
    122       2.3076      1.00000
    123       2.3285      1.00000
    124       2.3425      1.00000
    125       2.3589      1.00000
    126       2.4507      1.00000
    127       2.4545      1.00000
    128       2.4959      1.00000
    129       2.5444      1.00000
    130       2.5561      1.00000
    131       2.5876      1.00000
    132       2.5994      1.00000
    133       2.6126      1.00000
    134       2.6146      1.00000
    135       2.6573      1.00000
    136       2.6644      1.00000
    137       2.7032      1.00000
    138       2.7609      1.00000
    139       2.8354      1.00000
    140       2.8686      1.00000
    141       2.9183      1.00000
    142       2.9627      1.00000
    143       2.9919      1.00000
    144       3.0266      1.00000
    145       3.0496      1.00000
    146       3.0931      1.00000
    147       3.1019      1.00000
    148       3.1459      1.00000
    149       3.1942      1.00000
    150       3.1981      1.00000
    151       3.2469      1.00000
    152       3.3045      1.00000
    153       3.4009      1.00000
    154       3.4253      1.00000
    155       3.4565      1.00000
    156       3.4823      1.00000
    157       3.5556      1.00000
    158       3.7425      1.00000
    159       3.8721      1.00000
    160       3.9074      1.00000
    161       3.9703      1.00000
    162       4.0095      1.00000
    163       4.0409      1.00000
    164       4.0665      1.00000
    165       4.1260      1.00000
    166       4.1403      1.00000
    167       4.1451      1.00000
    168       4.1662      1.00000
    169       4.2843      1.00000
    170       4.2871      1.00000
    171       4.3212      1.00000
    172       4.3643      1.00000
    173       4.7648      1.00000
    174       4.7824      1.00000
    175       4.8937      1.00000
    176       4.9287      1.00000
    177       5.1073      1.00000
    178       5.1378      1.00000
    179       5.2789      1.00000
    180       5.3230      1.00000
    181       5.3333      1.00000
    182       5.3631      1.00000
    183       5.3702      1.00000
    184       5.3948      1.00000
    185       5.4468      1.00000
    186       5.4548      1.00000
    187       5.4846      1.00000
    188       5.5096      1.00000
    189       5.5322      1.00000
    190       5.5436      1.00000
    191       5.5689      1.00000
    192       5.5868      1.00000
    193       5.5962      1.00000
    194       5.6070      1.00000
    195       5.6248      1.00000
    196       5.6428      1.00000
    197       5.6460      1.00000
    198       5.6578      1.00000
    199       5.6583      1.00000
    200       5.6725      1.00000
    201       5.6817      1.00000
    202       5.6951      1.00000
    203       5.6994      1.00000
    204       5.7122      1.00000
    205       5.7360      1.00000
    206       5.7551      1.00000
    207       5.7733      1.00000
    208       5.7760      1.00000
    209       5.7977      1.00000
    210       5.8085      1.00000
    211       5.8350      1.00000
    212       5.9252      1.00000
    213       5.9547      1.00000
    214       5.9857      1.00000
    215       6.0042      1.00000
    216       6.0811      1.00000
    217       6.1316      1.00000
    218       6.1525      1.00000
    219       6.1789      1.00000
    220       6.1918      1.00000
    221       6.2378      1.00000
    222       6.2979      1.00000
    223       6.3348      1.00000
    224       6.3771      1.00000
    225       6.7600      1.04501
    226       6.7747      0.95831
    227       6.8176      0.87436
    228       6.9314      0.48689
    229       7.1457      0.05339
    230       7.1608      0.04526
    231       7.1803      0.02902
    232       7.2227      0.00793
    233       7.3066     -0.00285
    234       7.3199     -0.00021
    235       7.3813     -0.00026
    236       7.3891     -0.00012
    237       7.4537      0.00000
    238       7.4957      0.00000
    239       7.5623      0.00000
    240       7.5816      0.00000
    241       7.6353      0.00000
    242       7.6498      0.00000
    243       7.6581      0.00000
    244       7.7231      0.00000
    245       7.9367      0.00000
    246       7.9441      0.00000
    247       7.9506      0.00000
    248       8.0254      0.00000
    249       8.0708      0.00000
    250       8.1256      0.00000
    251       8.1736      0.00000
    252       8.2095      0.00000
    253       8.2517      0.00000
    254       8.2530      0.00000
    255       8.3297      0.00000
    256       8.4094      0.00000
    257       9.4525      0.00000
    258       9.6266      0.00000
    259       9.9317      0.00000
    260      10.0396      0.00000
    261      10.1440      0.00000
    262      10.3139      0.00000
    263      10.3377      0.00000
    264      10.4597      0.00000
    265      10.4797      0.00000
    266      10.6842      0.00000
    267      11.0541      0.00000
    268      11.2046      0.00000
    269      11.2048      0.00000
    270      11.2887      0.00000
    271      11.4858      0.00000
    272      11.5947      0.00000
    273      11.6507      0.00000
    274      11.6544      0.00000
    275      11.7815      0.00000
    276      11.9015      0.00000
    277      11.9303      0.00000
    278      12.1144      0.00000
    279      12.1655      0.00000
    280      12.2288      0.00000
    281      12.4751      0.00000
    282      12.5299      0.00000
    283      12.6573      0.00000
    284      12.7683      0.00000
    285      12.8108      0.00000
    286      12.8255      0.00000
    287      12.8480      0.00000
    288      12.8766      0.00000
    289      12.9039      0.00000
    290      12.9170      0.00000
    291      12.9776      0.00000
    292      13.0162      0.00000
    293      13.0810      0.00000
    294      13.0834      0.00000
    295      13.1350      0.00000
    296      13.2774      0.00000
    297      13.2817      0.00000
    298      13.3214      0.00000
    299      13.3292      0.00000
    300      13.3877      0.00000
    301      13.4313      0.00000
    302      13.5181      0.00000
    303      13.5753      0.00000
    304      13.6297      0.00000
    305      13.6429      0.00000
    306      13.8273      0.00000
    307      13.8326      0.00000
    308      13.9134      0.00000
    309      13.9568      0.00000
    310      13.9990      0.00000
    311      14.0126      0.00000
    312      14.0978      0.00000
    313      14.2096      0.00000
    314      14.2534      0.00000
    315      14.3074      0.00000
    316      14.3684      0.00000
    317      14.3946      0.00000
    318      14.3969      0.00000
    319      14.6255      0.00000
    320      14.6500      0.00000
    321      14.7378      0.00000
    322      14.8298      0.00000
    323      14.8930      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6761      1.00000
      2     -51.6758      1.00000
      3     -51.6757      1.00000
      4     -51.6745      1.00000
      5     -51.6745      1.00000
      6     -51.6741      1.00000
      7     -51.6235      1.00000
      8     -51.6232      1.00000
      9     -51.6232      1.00000
     10     -51.6211      1.00000
     11     -51.6210      1.00000
     12     -51.6207      1.00000
     13     -51.6203      1.00000
     14     -51.6203      1.00000
     15     -51.6202      1.00000
     16     -51.6185      1.00000
     17     -51.6162      1.00000
     18     -51.6162      1.00000
     19     -51.6153      1.00000
     20     -51.6116      1.00000
     21     -51.6115      1.00000
     22     -51.6096      1.00000
     23     -51.6089      1.00000
     24     -51.6089      1.00000
     25     -51.5999      1.00000
     26     -51.5999      1.00000
     27     -51.5985      1.00000
     28     -51.5909      1.00000
     29     -51.5907      1.00000
     30     -51.5907      1.00000
     31     -51.5898      1.00000
     32     -51.5898      1.00000
     33     -51.5896      1.00000
     34     -51.5762      1.00000
     35     -51.5762      1.00000
     36     -51.5740      1.00000
     37     -51.5598      1.00000
     38     -51.5593      1.00000
     39     -51.5593      1.00000
     40     -51.5568      1.00000
     41     -51.5567      1.00000
     42     -51.5567      1.00000
     43     -51.5293      1.00000
     44     -51.5293      1.00000
     45     -51.5293      1.00000
     46     -51.4534      1.00000
     47     -51.4534      1.00000
     48     -51.4533      1.00000
     49      -8.3688      1.00000
     50      -8.3294      1.00000
     51      -8.3235      1.00000
     52      -8.2822      1.00000
     53      -7.5988      1.00000
     54      -7.5501      1.00000
     55      -7.5279      1.00000
     56      -7.4530      1.00000
     57      -7.1155      1.00000
     58      -7.1025      1.00000
     59      -7.0624      1.00000
     60      -6.9116      1.00000
     61      -6.6723      1.00000
     62      -6.6573      1.00000
     63      -6.6171      1.00000
     64      -6.6023      1.00000
     65      -6.5829      1.00000
     66      -6.5644      1.00000
     67      -6.5336      1.00000
     68      -6.5255      1.00000
     69      -6.4710      1.00000
     70      -6.4253      1.00000
     71      -6.4202      1.00000
     72      -6.3738      1.00000
     73      -6.3535      1.00000
     74      -6.2841      1.00000
     75      -6.2589      1.00000
     76      -6.0445      1.00000
     77      -5.9518      1.00000
     78      -5.9201      1.00000
     79      -5.8883      1.00000
     80      -5.8472      1.00000
     81      -0.8182      1.00000
     82      -0.7355      1.00000
     83      -0.6811      1.00000
     84      -0.5572      1.00000
     85      -0.3444      1.00000
     86      -0.2975      1.00000
     87      -0.2302      1.00000
     88       0.2269      1.00000
     89       0.3047      1.00000
     90       0.3311      1.00000
     91       0.3626      1.00000
     92       0.4694      1.00000
     93       0.6291      1.00000
     94       0.6543      1.00000
     95       0.6837      1.00000
     96       0.7119      1.00000
     97       0.8216      1.00000
     98       0.9061      1.00000
     99       0.9180      1.00000
    100       0.9710      1.00000
    101       1.1330      1.00000
    102       1.1396      1.00000
    103       1.1452      1.00000
    104       1.1769      1.00000
    105       1.2136      1.00000
    106       1.2346      1.00000
    107       1.2634      1.00000
    108       1.2676      1.00000
    109       1.3238      1.00000
    110       1.3784      1.00000
    111       1.4492      1.00000
    112       1.5810      1.00000
    113       1.8728      1.00000
    114       1.9438      1.00000
    115       1.9706      1.00000
    116       1.9927      1.00000
    117       1.9964      1.00000
    118       2.0226      1.00000
    119       2.0828      1.00000
    120       2.1432      1.00000
    121       2.2861      1.00000
    122       2.2908      1.00000
    123       2.3244      1.00000
    124       2.4724      1.00000
    125       2.4905      1.00000
    126       2.5340      1.00000
    127       2.5516      1.00000
    128       2.5732      1.00000
    129       2.6188      1.00000
    130       2.6272      1.00000
    131       2.6834      1.00000
    132       2.7066      1.00000
    133       2.7139      1.00000
    134       2.7210      1.00000
    135       2.7346      1.00000
    136       2.7383      1.00000
    137       2.7729      1.00000
    138       2.7893      1.00000
    139       2.8012      1.00000
    140       2.8067      1.00000
    141       2.8214      1.00000
    142       2.8678      1.00000
    143       2.9046      1.00000
    144       2.9072      1.00000
    145       2.9365      1.00000
    146       3.0268      1.00000
    147       3.0535      1.00000
    148       3.0633      1.00000
    149       3.0857      1.00000
    150       3.1495      1.00000
    151       3.2077      1.00000
    152       3.2534      1.00000
    153       3.3168      1.00000
    154       3.4038      1.00000
    155       3.4353      1.00000
    156       3.6780      1.00000
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    160       3.9189      1.00000
    161       3.9328      1.00000
    162       4.0175      1.00000
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    165       4.1391      1.00000
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    167       4.2022      1.00000
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    170       4.3121      1.00000
    171       4.3840      1.00000
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    173       4.8542      1.00000
    174       4.8958      1.00000
    175       4.9231      1.00000
    176       4.9256      1.00000
    177       5.1985      1.00000
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    180       5.2479      1.00000
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    182       5.3255      1.00000
    183       5.3710      1.00000
    184       5.4085      1.00000
    185       5.4364      1.00000
    186       5.4574      1.00000
    187       5.4596      1.00000
    188       5.4734      1.00000
    189       5.5442      1.00000
    190       5.5567      1.00000
    191       5.5786      1.00000
    192       5.6007      1.00000
    193       5.6086      1.00000
    194       5.6093      1.00000
    195       5.6438      1.00000
    196       5.6480      1.00000
    197       5.6532      1.00000
    198       5.6534      1.00000
    199       5.6635      1.00000
    200       5.6730      1.00000
    201       5.6758      1.00000
    202       5.6833      1.00000
    203       5.6964      1.00000
    204       5.7097      1.00000
    205       5.7146      1.00000
    206       5.7217      1.00000
    207       5.7275      1.00000
    208       5.7299      1.00000
    209       5.7797      1.00000
    210       5.8524      1.00000
    211       5.9015      1.00000
    212       5.9190      1.00000
    213       5.9270      1.00000
    214       5.9415      1.00000
    215       5.9458      1.00000
    216       5.9870      1.00000
    217       5.9937      1.00000
    218       5.9965      1.00000
    219       6.0335      1.00000
    220       6.0527      1.00000
    221       6.2172      1.00000
    222       6.2210      1.00000
    223       6.2787      1.00000
    224       6.3748      1.00000
    225       7.1249      0.30842
    226       7.1822      0.16790
    227       7.1981      0.08671
    228       7.2367     -0.03448
    229       7.2712     -0.00774
    230       7.2745     -0.00658
    231       7.3917     -0.02841
    232       7.4045     -0.02181
    233       7.4244     -0.01458
    234       7.4687     -0.00062
    235       7.4946     -0.00044
    236       7.5063     -0.00021
    237       7.5496      0.00000
    238       7.6018      0.00000
    239       7.6150      0.00000
    240       7.6207      0.00000
    241       7.6632      0.00000
    242       7.6705      0.00000
    243       7.7042      0.00000
    244       7.7078      0.00000
    245       7.7243      0.00000
    246       7.7437      0.00000
    247       7.7462      0.00000
    248       7.7704      0.00000
    249       7.8078      0.00000
    250       7.8723      0.00000
    251       7.8808      0.00000
    252       7.9922      0.00000
    253       8.0831      0.00000
    254       8.1287      0.00000
    255       8.2423      0.00000
    256       8.2729      0.00000
    257       9.6754      0.00000
    258      10.0144      0.00000
    259      10.0683      0.00000
    260      10.0889      0.00000
    261      10.1782      0.00000
    262      10.3542      0.00000
    263      10.4201      0.00000
    264      10.5576      0.00000
    265      10.5915      0.00000
    266      10.6311      0.00000
    267      10.7405      0.00000
    268      10.8641      0.00000
    269      10.9345      0.00000
    270      10.9369      0.00000
    271      11.0531      0.00000
    272      11.1402      0.00000
    273      11.1963      0.00000
    274      11.4320      0.00000
    275      11.4647      0.00000
    276      11.7856      0.00000
    277      11.9748      0.00000
    278      12.0439      0.00000
    279      12.0927      0.00000
    280      12.1866      0.00000
    281      12.3189      0.00000
    282      12.4351      0.00000
    283      12.4538      0.00000
    284      12.6134      0.00000
    285      12.7707      0.00000
    286      12.8063      0.00000
    287      12.8214      0.00000
    288      12.8716      0.00000
    289      12.8769      0.00000
    290      12.9981      0.00000
    291      13.0011      0.00000
    292      13.1003      0.00000
    293      13.1398      0.00000
    294      13.1675      0.00000
    295      13.2903      0.00000
    296      13.2988      0.00000
    297      13.3549      0.00000
    298      13.3890      0.00000
    299      13.4007      0.00000
    300      13.4438      0.00000
    301      13.4489      0.00000
    302      13.5495      0.00000
    303      13.5603      0.00000
    304      13.6044      0.00000
    305      13.6517      0.00000
    306      13.7121      0.00000
    307      13.7445      0.00000
    308      13.8218      0.00000
    309      13.8346      0.00000
    310      13.8536      0.00000
    311      13.9413      0.00000
    312      14.0278      0.00000
    313      14.2927      0.00000
    314      14.3390      0.00000
    315      14.4062      0.00000
    316      14.5537      0.00000
    317      14.5769      0.00000
    318      14.6103      0.00000
    319      14.8181      0.00000
    320      14.8922      0.00000
    321      14.9884      0.00000
    322      15.0300      0.00000
    323      15.0904      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6761      1.00000
      2     -51.6758      1.00000
      3     -51.6758      1.00000
      4     -51.6745      1.00000
      5     -51.6745      1.00000
      6     -51.6741      1.00000
      7     -51.6235      1.00000
      8     -51.6232      1.00000
      9     -51.6232      1.00000
     10     -51.6210      1.00000
     11     -51.6210      1.00000
     12     -51.6207      1.00000
     13     -51.6203      1.00000
     14     -51.6203      1.00000
     15     -51.6202      1.00000
     16     -51.6185      1.00000
     17     -51.6162      1.00000
     18     -51.6162      1.00000
     19     -51.6154      1.00000
     20     -51.6115      1.00000
     21     -51.6115      1.00000
     22     -51.6096      1.00000
     23     -51.6089      1.00000
     24     -51.6089      1.00000
     25     -51.5999      1.00000
     26     -51.5999      1.00000
     27     -51.5985      1.00000
     28     -51.5909      1.00000
     29     -51.5907      1.00000
     30     -51.5907      1.00000
     31     -51.5898      1.00000
     32     -51.5898      1.00000
     33     -51.5896      1.00000
     34     -51.5762      1.00000
     35     -51.5762      1.00000
     36     -51.5740      1.00000
     37     -51.5598      1.00000
     38     -51.5593      1.00000
     39     -51.5593      1.00000
     40     -51.5568      1.00000
     41     -51.5567      1.00000
     42     -51.5567      1.00000
     43     -51.5293      1.00000
     44     -51.5293      1.00000
     45     -51.5293      1.00000
     46     -51.4534      1.00000
     47     -51.4534      1.00000
     48     -51.4534      1.00000
     49      -8.2864      1.00000
     50      -8.2619      1.00000
     51      -8.2560      1.00000
     52      -8.2560      1.00000
     53      -7.8064      1.00000
     54      -7.7916      1.00000
     55      -7.7916      1.00000
     56      -7.5528      1.00000
     57      -6.8679      1.00000
     58      -6.8679      1.00000
     59      -6.7977      1.00000
     60      -6.7680      1.00000
     61      -6.6244      1.00000
     62      -6.6244      1.00000
     63      -6.5727      1.00000
     64      -6.5727      1.00000
     65      -6.5698      1.00000
     66      -6.5617      1.00000
     67      -6.5617      1.00000
     68      -6.5197      1.00000
     69      -6.4970      1.00000
     70      -6.4970      1.00000
     71      -6.4300      1.00000
     72      -6.4300      1.00000
     73      -6.3717      1.00000
     74      -6.3717      1.00000
     75      -6.3492      1.00000
     76      -6.0886      1.00000
     77      -5.9372      1.00000
     78      -5.9372      1.00000
     79      -5.9092      1.00000
     80      -5.8909      1.00000
     81      -0.7707      1.00000
     82      -0.6423      1.00000
     83      -0.6423      1.00000
     84      -0.4927      1.00000
     85      -0.4052      1.00000
     86      -0.4052      1.00000
     87      -0.2961      1.00000
     88       0.3703      1.00000
     89       0.3870      1.00000
     90       0.3870      1.00000
     91       0.4601      1.00000
     92       0.4844      1.00000
     93       0.4844      1.00000
     94       0.5174      1.00000
     95       0.5567      1.00000
     96       0.5567      1.00000
     97       0.9240      1.00000
     98       0.9436      1.00000
     99       0.9436      1.00000
    100       1.0015      1.00000
    101       1.0060      1.00000
    102       1.0060      1.00000
    103       1.0470      1.00000
    104       1.0470      1.00000
    105       1.1561      1.00000
    106       1.1561      1.00000
    107       1.3301      1.00000
    108       1.4505      1.00000
    109       1.6665      1.00000
    110       1.6665      1.00000
    111       1.7974      1.00000
    112       1.8519      1.00000
    113       1.8992      1.00000
    114       1.9029      1.00000
    115       1.9029      1.00000
    116       1.9202      1.00000
    117       1.9202      1.00000
    118       1.9965      1.00000
    119       1.9967      1.00000
    120       1.9967      1.00000
    121       2.3542      1.00000
    122       2.3542      1.00000
    123       2.3707      1.00000
    124       2.4133      1.00000
    125       2.4176      1.00000
    126       2.4176      1.00000
    127       2.5179      1.00000
    128       2.5188      1.00000
    129       2.5248      1.00000
    130       2.5248      1.00000
    131       2.5684      1.00000
    132       2.5684      1.00000
    133       2.6071      1.00000
    134       2.6071      1.00000
    135       2.6264      1.00000
    136       2.6276      1.00000
    137       2.6276      1.00000
    138       2.7175      1.00000
    139       2.7175      1.00000
    140       2.7414      1.00000
    141       2.7831      1.00000
    142       2.8650      1.00000
    143       2.9026      1.00000
    144       2.9026      1.00000
    145       2.9361      1.00000
    146       2.9361      1.00000
    147       3.0263      1.00000
    148       3.0263      1.00000
    149       3.0583      1.00000
    150       3.0583      1.00000
    151       3.0633      1.00000
    152       3.1198      1.00000
    153       3.4080      1.00000
    154       3.4080      1.00000
    155       3.4971      1.00000
    156       3.6155      1.00000
    157       3.7310      1.00000
    158       3.7310      1.00000
    159       3.7705      1.00000
    160       3.8204      1.00000
    161       3.8204      1.00000
    162       4.0658      1.00000
    163       4.0658      1.00000
    164       4.2341      1.00000
    165       4.4628      1.00000
    166       4.5677      1.00000
    167       4.5912      1.00000
    168       4.5912      1.00000
    169       4.8518      1.00000
    170       4.8625      1.00000
    171       4.8625      1.00000
    172       4.9373      1.00000
    173       4.9373      1.00000
    174       4.9722      1.00000
    175       4.9800      1.00000
    176       4.9800      1.00000
    177       5.1626      1.00000
    178       5.1626      1.00000
    179       5.1714      1.00000
    180       5.2137      1.00000
    181       5.2137      1.00000
    182       5.2238      1.00000
    183       5.2294      1.00000
    184       5.2294      1.00000
    185       5.3287      1.00000
    186       5.3287      1.00000
    187       5.3700      1.00000
    188       5.4320      1.00000
    189       5.5246      1.00000
    190       5.5318      1.00000
    191       5.5318      1.00000
    192       5.5524      1.00000
    193       5.5747      1.00000
    194       5.5747      1.00000
    195       5.6128      1.00000
    196       5.6260      1.00000
    197       5.6260      1.00000
    198       5.6369      1.00000
    199       5.6369      1.00000
    200       5.6373      1.00000
    201       5.6538      1.00000
    202       5.6622      1.00000
    203       5.6622      1.00000
    204       5.6774      1.00000
    205       5.7576      1.00000
    206       5.7576      1.00000
    207       5.7862      1.00000
    208       5.7862      1.00000
    209       5.7921      1.00000
    210       5.8703      1.00000
    211       5.9066      1.00000
    212       5.9236      1.00000
    213       5.9236      1.00000
    214       5.9431      1.00000
    215       5.9506      1.00000
    216       5.9506      1.00000
    217       5.9850      1.00000
    218       5.9850      1.00000
    219       6.0170      1.00000
    220       6.0170      1.00000
    221       6.0535      1.00000
    222       6.0535      1.00000
    223       6.0687      1.00000
    224       6.0976      1.00000
    225       7.1004      0.28684
    226       7.1251      0.20801
    227       7.1251      0.16661
    228       7.3262     -0.06799
    229       7.3687     -0.03761
    230       7.3702     -0.03529
    231       7.3702     -0.02342
    232       7.4046     -0.02292
    233       7.4046     -0.01527
    234       7.4814     -0.00071
    235       7.4814     -0.00050
    236       7.5202     -0.00026
    237       7.5202      0.00000
    238       7.5619      0.00000
    239       7.6001      0.00000
    240       7.6001      0.00000
    241       7.6044      0.00000
    242       7.7496      0.00000
    243       7.7496      0.00000
    244       7.7658      0.00000
    245       7.8646      0.00000
    246       7.9051      0.00000
    247       7.9051      0.00000
    248       7.9892      0.00000
    249       8.1400      0.00000
    250       8.1401      0.00000
    251       8.1401      0.00000
    252       8.1830      0.00000
    253       8.1830      0.00000
    254       8.3328      0.00000
    255       8.3544      0.00000
    256       8.3544      0.00000
    257       9.1437      0.00000
    258       9.6095      0.00000
    259       9.6095      0.00000
    260       9.6163      0.00000
    261       9.9046      0.00000
    262      10.2558      0.00000
    263      10.2558      0.00000
    264      10.2832      0.00000
    265      10.2930      0.00000
    266      10.3184      0.00000
    267      10.3184      0.00000
    268      10.6613      0.00000
    269      10.6613      0.00000
    270      10.9556      0.00000
    271      10.9556      0.00000
    272      11.0718      0.00000
    273      11.4594      0.00000
    274      11.4594      0.00000
    275      11.4897      0.00000
    276      11.7358      0.00000
    277      11.7358      0.00000
    278      11.8103      0.00000
    279      11.8110      0.00000
    280      11.9685      0.00000
    281      11.9771      0.00000
    282      11.9771      0.00000
    283      12.0713      0.00000
    284      12.0713      0.00000
    285      12.1705      0.00000
    286      12.4455      0.00000
    287      12.4513      0.00000
    288      12.4513      0.00000
    289      12.7094      0.00000
    290      12.8393      0.00000
    291      12.8393      0.00000
    292      13.3675      0.00000
    293      13.3675      0.00000
    294      13.4322      0.00000
    295      13.5183      0.00000
    296      13.5335      0.00000
    297      13.5335      0.00000
    298      13.5555      0.00000
    299      13.6484      0.00000
    300      13.6484      0.00000
    301      13.6704      0.00000
    302      13.8537      0.00000
    303      13.8537      0.00000
    304      13.9029      0.00000
    305      13.9029      0.00000
    306      14.1003      0.00000
    307      14.2467      0.00000
    308      14.2467      0.00000
    309      14.5484      0.00000
    310      14.5484      0.00000
    311      14.6485      0.00000
    312      14.6608      0.00000
    313      14.7096      0.00000
    314      14.7096      0.00000
    315      14.8090      0.00000
    316      14.8451      0.00000
    317      14.8451      0.00000
    318      14.8508      0.00000
    319      15.0587      0.00000
    320      15.0587      0.00000
    321      15.0681      0.00000
    322      15.1015      0.00000
    323      15.1761      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  24.709   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
  3.687  -1.028   0.001   0.001   0.001   0.000   0.000  -0.000
 -1.028   0.342  -0.001  -0.001  -0.000  -0.000  -0.000   0.000
  0.001  -0.001   1.214  -0.000  -0.004  -0.086   0.000   0.000
  0.001  -0.001  -0.000   1.214  -0.004   0.000  -0.086   0.000
  0.001  -0.000  -0.004  -0.004   1.234   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
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -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   0.362   0.000   0.749
    2        0.387   0.365   0.000   0.752
    3        0.386   0.361   0.000   0.746
    4        0.386   0.361   0.000   0.747
    5        0.387   0.365   0.000   0.751
    6        0.386   0.365   0.000   0.751
    7        0.409   0.341   0.000   0.750
    8        0.420   6.526   7.381  14.327
    9        0.420   6.523   7.400  14.343
   10        0.418   6.521   7.402  14.341
   11        0.414   6.515   7.433  14.362
   12        0.412   6.499   7.440  14.351
   13        0.420   6.523   7.388  14.331
   14        0.419   6.525   7.461  14.405
   15        0.419   6.522   7.467  14.408
   16        0.418   6.521   7.412  14.350
   17        0.419   6.525   7.471  14.415
   18        0.420   6.526   7.362  14.308
   19        0.411   6.500   7.415  14.326
   20        0.420   6.525   7.392  14.338
   21        0.420   6.526   7.422  14.367
   22        0.417   6.519   7.447  14.384
   23        0.410   6.500   7.415  14.325
   24        1.332   2.394   0.000   3.726
   25        1.327   2.387   0.000   3.714
   26        1.348   2.311   0.000   3.659
   27        1.327   2.381   0.000   3.708
   28        1.332   2.394   0.000   3.726
   29        1.327   2.386   0.000   3.713
   30        1.332   2.395   0.000   3.726
   31        1.360   2.295   0.000   3.656
   32        1.329   2.390   0.000   3.718
   33        1.326   2.389   0.000   3.714
   34        1.328   2.388   0.000   3.716
   35        1.328   2.385   0.000   3.713
   36        1.329   2.381   0.000   3.709
   37        1.359   2.294   0.000   3.653
   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   3.713
   42        1.328   2.388   0.000   3.716
   43        1.359   2.298   0.000   3.658
   44        1.329   2.386   0.000   3.715
   45        1.327   2.383   0.000   3.710
   46        1.329   2.390   0.000   3.719
   47        1.327   2.388   0.000   3.714
   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   3.715
   52        1.358   2.290   0.000   3.648
   53        1.329   2.381   0.000   3.710
   54        1.326   2.389   0.000   3.715
   55        1.326   2.388   0.000   3.714
--------------------------------------------------
tot         52.054 182.750 118.708 353.512
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000  -0.000   0.000   0.000
    3       -0.000   0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000   0.000  -0.000
    6       -0.000   0.000   0.000  -0.000
    7       -0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000   0.000
   13       -0.000  -0.000   0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000  -0.000
   18       -0.000  -0.000   0.001   0.001
   19       -0.000  -0.000   0.000   0.000
   20        0.000   0.000  -0.000  -0.000
   21        0.000   0.000  -0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000   0.000  -0.000
   34        0.000  -0.000   0.000   0.000
   35       -0.000   0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000  -0.000
   39        0.000  -0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000   0.000   0.000  -0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000   0.000  -0.000
   45        0.000  -0.000   0.000   0.000
   46        0.000  -0.000   0.000  -0.000
   47       -0.000   0.000   0.000  -0.000
   48        0.000  -0.000   0.000  -0.000
   49       -0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000  -0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time    0.6933: real time    0.6965
    FORLOC:  cpu time    0.0542: real time    0.0544
    FORNL :  cpu time    4.0363: real time    4.0570
    STRESS:  cpu time   12.1476: real time   12.2211
    FORCOR:  cpu time    0.3396: real time    0.3414
    FORHAR:  cpu time    0.0837: real time    0.0842
    MIXING:  cpu time    0.0086: real time    0.0086
    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   -9865.42632 -9865.42632 -9865.42632   112.81502  -112.81502   112.81502
  Hartree  7611.73513  7611.73513  7611.73513    65.29140   -65.29140    65.29140
  E(xc)   -2320.50050 -2320.50050 -2320.50050    -0.03426     0.03426    -0.03426
  Local   -5127.69576 -5127.69576 -5127.69576  -175.22461   175.22461  -175.22461
  n-local  1923.19031  1927.28538  1932.00562     2.06379    -1.93952     1.99258
  augment  1768.61067  1768.61067  1768.61067     0.10529    -0.10529     0.10529
  Kinetic  4719.73630  4741.62448  4749.13214    -4.09525     4.95461    -4.43784
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.95509     0.95509     0.95509     0.45556    -0.45556     0.45556
  in kB       1.72811     1.72811     1.72811     0.82428    -0.82428     0.82428
  external pressure =        1.73 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
 -----------------------------------------------------------------------------------------------
   -.128E+01 -.254E+01 -.254E+01   0.129E+01 0.253E+01 0.253E+01   -.757E-02 0.185E-01 0.185E-01   -.170E-03 -.210E-03 -.210E-03
   0.221E+01 0.290E+01 0.290E+01   -.252E+01 -.314E+01 -.314E+01   0.321E+00 0.247E+00 0.247E+00   0.310E-04 0.426E-04 0.426E-04
   0.254E+01 -.254E+01 0.128E+01   -.253E+01 0.253E+01 -.129E+01   -.185E-01 0.185E-01 0.757E-02   0.210E-03 -.210E-03 0.170E-03
   0.254E+01 0.128E+01 -.254E+01   -.253E+01 -.129E+01 0.253E+01   -.185E-01 0.757E-02 0.185E-01   0.210E-03 0.170E-03 -.210E-03
   -.290E+01 -.221E+01 0.290E+01   0.314E+01 0.252E+01 -.314E+01   -.247E+00 -.321E+00 0.247E+00   -.426E-04 -.310E-04 0.426E-04
   -.290E+01 0.290E+01 -.221E+01   0.314E+01 -.314E+01 0.252E+01   -.247E+00 0.247E+00 -.321E+00   -.426E-04 0.426E-04 -.310E-04
   -.136E+02 0.136E+02 0.136E+02   0.136E+02 -.136E+02 -.136E+02   0.149E+00 -.149E+00 -.149E+00   -.968E-05 0.968E-05 0.968E-05
   0.245E+02 0.185E+02 0.242E+02   -.247E+02 -.163E+02 -.243E+02   0.134E+00 -.223E+01 0.412E-02   -.293E-03 -.119E-03 0.582E-03
   -.448E+02 -.207E+02 0.448E+02   0.449E+02 0.182E+02 -.449E+02   -.186E+00 0.250E+01 0.186E+00   -.104E-02 0.294E-03 0.104E-02
   0.201E+02 -.201E+02 0.670E+01   -.200E+02 0.200E+02 -.455E+01   -.113E+00 0.113E+00 -.214E+01   0.910E-03 -.910E-03 -.267E-03
   0.193E+01 -.193E+01 -.193E+01   -.204E+01 0.204E+01 0.204E+01   0.105E+00 -.105E+00 -.105E+00   0.116E-02 -.116E-02 -.116E-02
   0.350E+02 -.350E+02 -.192E+02   -.351E+02 0.351E+02 0.161E+02   0.523E-01 -.523E-01 0.311E+01   -.694E-03 0.694E-03 -.442E-03
   -.448E+02 0.448E+02 -.207E+02   0.449E+02 -.449E+02 0.182E+02   -.186E+00 0.186E+00 0.250E+01   -.104E-02 0.104E-02 0.294E-03
   -.185E+02 -.245E+02 0.242E+02   0.163E+02 0.247E+02 -.243E+02   0.223E+01 -.134E+00 0.412E-02   0.119E-03 0.293E-03 0.582E-03
   0.207E+02 0.448E+02 0.448E+02   -.182E+02 -.449E+02 -.449E+02   -.250E+01 0.186E+00 0.186E+00   -.294E-03 0.104E-02 0.104E-02
   0.201E+02 0.670E+01 -.201E+02   -.200E+02 -.455E+01 0.200E+02   -.113E+00 -.214E+01 0.113E+00   0.910E-03 -.267E-03 -.910E-03
   -.185E+02 0.242E+02 -.245E+02   0.163E+02 -.243E+02 0.247E+02   0.223E+01 0.412E-02 -.134E+00   0.119E-03 0.582E-03 0.293E-03
   0.245E+02 0.242E+02 0.185E+02   -.247E+02 -.243E+02 -.163E+02   0.134E+00 0.412E-02 -.223E+01   -.293E-03 0.582E-03 -.119E-03
   0.350E+02 -.192E+02 -.350E+02   -.351E+02 0.161E+02 0.351E+02   0.523E-01 0.311E+01 -.523E-01   -.694E-03 -.442E-03 0.694E-03
   -.242E+02 -.245E+02 0.185E+02   0.243E+02 0.247E+02 -.163E+02   -.412E-02 -.134E+00 -.223E+01   -.582E-03 0.293E-03 -.119E-03
   -.242E+02 0.185E+02 -.245E+02   0.243E+02 -.163E+02 0.247E+02   -.412E-02 -.223E+01 -.134E+00   -.582E-03 -.119E-03 0.293E-03
   -.670E+01 -.201E+02 -.201E+02   0.455E+01 0.200E+02 0.200E+02   0.214E+01 0.113E+00 0.113E+00   0.267E-03 -.910E-03 -.910E-03
   0.192E+02 -.350E+02 -.350E+02   -.161E+02 0.351E+02 0.351E+02   -.311E+01 -.523E-01 -.523E-01   0.442E-03 0.694E-03 0.694E-03
   -.188E+03 -.177E+03 0.188E+03   0.188E+03 0.176E+03 -.188E+03   -.448E+00 0.588E+00 0.448E+00   -.543E-03 -.106E-04 0.543E-03
   0.193E+03 -.193E+03 0.199E+03   -.193E+03 0.193E+03 -.198E+03   0.890E-01 -.890E-01 -.281E+00   0.874E-03 -.874E-03 0.770E-03
   0.213E+03 -.213E+03 -.213E+03   -.215E+03 0.215E+03 0.215E+03   0.177E+01 -.177E+01 -.177E+01   -.235E-03 0.235E-03 0.235E-03
   -.199E+03 -.193E+03 -.193E+03   0.198E+03 0.193E+03 0.193E+03   0.281E+00 -.890E-01 -.890E-01   -.770E-03 -.874E-03 -.874E-03
   -.188E+03 0.188E+03 -.177E+03   0.188E+03 -.188E+03 0.176E+03   -.448E+00 0.448E+00 0.588E+00   -.543E-03 0.543E-03 -.106E-04
   0.193E+03 0.199E+03 -.193E+03   -.193E+03 -.198E+03 0.193E+03   0.890E-01 -.281E+00 -.890E-01   0.874E-03 0.770E-03 -.874E-03
   0.177E+03 0.188E+03 0.188E+03   -.176E+03 -.188E+03 -.188E+03   -.588E+00 0.448E+00 0.448E+00   0.106E-04 0.543E-03 0.543E-03
   -.224E+03 0.224E+03 0.224E+03   0.227E+03 -.227E+03 -.227E+03   -.340E+01 0.340E+01 0.340E+01   -.102E-02 0.102E-02 0.102E-02
   -.179E+03 -.172E+03 0.188E+03   0.179E+03 0.172E+03 -.188E+03   -.899E-01 -.208E-01 -.253E+00   -.946E-03 0.846E-03 -.174E-03
   -.184E+03 -.196E+03 -.193E+03   0.184E+03 0.196E+03 0.192E+03   -.235E-01 -.920E-01 0.233E+00   0.659E-03 -.403E-03 0.606E-03
   -.179E+03 0.188E+03 -.172E+03   0.179E+03 -.188E+03 0.172E+03   -.899E-01 -.253E+00 -.208E-01   -.946E-03 -.174E-03 0.846E-03
   -.185E+03 0.197E+03 0.185E+03   0.185E+03 -.197E+03 -.185E+03   -.201E+00 -.493E+00 0.201E+00   0.157E-03 -.119E-03 -.157E-03
   0.195E+03 0.194E+03 0.194E+03   -.195E+03 -.194E+03 -.194E+03   -.244E+00 0.561E-01 0.561E-01   0.777E-03 -.580E-03 -.580E-03
   0.217E+03 0.216E+03 -.217E+03   -.220E+03 -.219E+03 0.220E+03   0.332E+01 0.299E+01 -.332E+01   0.150E-03 -.119E-03 -.150E-03
   0.192E+03 -.175E+03 -.175E+03   -.192E+03 0.175E+03 0.175E+03   -.500E+00 -.134E+00 -.134E+00   0.113E-02 0.476E-03 0.476E-03
   0.193E+03 -.196E+03 0.184E+03   -.192E+03 0.196E+03 -.184E+03   -.233E+00 -.920E-01 0.235E-01   -.606E-03 -.403E-03 -.659E-03
   -.194E+03 -.195E+03 0.194E+03   0.194E+03 0.195E+03 -.194E+03   -.561E-01 0.244E+00 0.561E-01   0.580E-03 -.777E-03 -.580E-03
   -.185E+03 0.185E+03 0.197E+03   0.185E+03 -.185E+03 -.197E+03   -.201E+00 0.201E+00 -.493E+00   0.157E-03 -.157E-03 -.119E-03
   0.172E+03 0.179E+03 0.188E+03   -.172E+03 -.179E+03 -.188E+03   0.208E-01 0.899E-01 -.253E+00   -.846E-03 0.946E-03 -.174E-03
   0.217E+03 -.217E+03 0.216E+03   -.220E+03 0.220E+03 -.219E+03   0.332E+01 -.332E+01 0.299E+01   0.150E-03 -.150E-03 -.119E-03
   0.175E+03 -.192E+03 -.175E+03   -.175E+03 0.192E+03 0.175E+03   0.134E+00 0.500E+00 -.134E+00   -.476E-03 -.113E-02 0.476E-03
   0.193E+03 0.184E+03 -.196E+03   -.192E+03 -.184E+03 0.196E+03   -.233E+00 0.235E-01 -.920E-01   -.606E-03 -.659E-03 -.403E-03
   -.188E+03 0.179E+03 -.172E+03   0.188E+03 -.179E+03 0.172E+03   0.253E+00 0.899E-01 -.208E-01   0.174E-03 0.946E-03 0.846E-03
   -.184E+03 -.193E+03 -.196E+03   0.184E+03 0.192E+03 0.196E+03   -.235E-01 0.233E+00 -.920E-01   0.659E-03 0.606E-03 -.403E-03
   -.188E+03 -.172E+03 0.179E+03   0.188E+03 0.172E+03 -.179E+03   0.253E+00 -.208E-01 0.899E-01   0.174E-03 0.846E-03 0.946E-03
   0.175E+03 -.175E+03 -.192E+03   -.175E+03 0.175E+03 0.192E+03   0.134E+00 -.134E+00 0.500E+00   -.476E-03 0.476E-03 -.113E-02
   -.194E+03 0.194E+03 -.195E+03   0.194E+03 -.194E+03 0.195E+03   -.561E-01 0.561E-01 0.244E+00   0.580E-03 -.580E-03 -.777E-03
   0.172E+03 0.188E+03 0.179E+03   -.172E+03 -.188E+03 -.179E+03   0.208E-01 -.253E+00 0.899E-01   -.846E-03 -.174E-03 0.946E-03
   -.216E+03 -.217E+03 -.217E+03   0.219E+03 0.220E+03 0.220E+03   -.299E+01 -.332E+01 -.332E+01   0.119E-03 -.150E-03 -.150E-03
   -.197E+03 0.185E+03 0.185E+03   0.197E+03 -.185E+03 -.185E+03   0.493E+00 0.201E+00 0.201E+00   0.119E-03 -.157E-03 -.157E-03
   0.196E+03 0.184E+03 -.193E+03   -.196E+03 -.184E+03 0.192E+03   0.920E-01 0.235E-01 0.233E+00   0.403E-03 -.659E-03 0.606E-03
   0.196E+03 -.193E+03 0.184E+03   -.196E+03 0.192E+03 -.184E+03   0.920E-01 0.233E+00 0.235E-01   0.403E-03 0.606E-03 -.659E-03
 -----------------------------------------------------------------------------------------------
   -.132E+01 0.132E+01 0.132E+01   -.341E-12 0.313E-12 -.171E-12   0.133E+01 -.133E+01 -.133E+01   -.211E-02 0.211E-02 0.211E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00214     -0.00180     -0.00180        -0.003143      0.002491      0.002491
      2.38263      7.19841      7.19841         0.003418      0.006946      0.006946
      4.80316     -0.00180      4.79922        -0.002491      0.002491      0.003143
      4.80316      4.79922     -0.00180        -0.002491      0.003143      0.002491
      7.20568      2.41874      7.19841        -0.006946     -0.003418      0.006946
      7.20568      7.19841      2.41874        -0.006946      0.006946     -0.003418
      1.90979      2.89158      2.89158         0.181655     -0.181655     -0.181655
      1.20979      1.19423      6.03701         0.002779      0.000483     -0.000738
      8.37782      8.38785      6.02627        -0.003325     -0.002156      0.003325
      3.61267      1.18869      8.42835        -0.013705      0.013705      0.005238
      6.00042      8.40367      8.40367        -0.004363      0.004363      0.004363
      1.22083      3.58054      8.36805        -0.002391      0.002391      0.001673
      8.37782      6.02627      8.38785        -0.003325      0.003325     -0.002156
      3.60714      3.59157      6.03701        -0.000483     -0.002779     -0.000738
      6.01623      6.02627      6.02627         0.002156      0.003325      0.003325
      3.61267      8.42835      1.18869        -0.013705      0.005238      0.013705
      3.60714      6.03701      3.59157        -0.000483     -0.000738     -0.002779
      1.20979      6.03701      1.19423         0.002779     -0.000738      0.000483
      1.22083      8.36805      3.58054        -0.002391      0.001673      0.002391
      8.36708      3.59157      1.19423         0.000738     -0.002779      0.000483
      8.36708      1.19423      3.59157         0.000738      0.000483     -0.002779
      5.97574      1.18869      1.18869        -0.005238      0.013705      0.013705
      6.03604      3.58054      3.58054        -0.001673      0.002391      0.002391
      1.00985      1.05812      3.79151         0.010165     -0.003076     -0.010165
      6.12758      8.27651      6.14168        -0.002294      0.002294      0.002918
      3.71842      1.08294      1.08294        -0.029806      0.029806      0.029806
      8.26241      8.27651      8.27651        -0.002918      0.002294      0.002294
      1.00985      3.79151      1.05812         0.010165     -0.010165     -0.003076
      6.12758      6.14168      8.27651        -0.002294      0.002918      0.002294
      3.74325      3.79151      3.79151         0.003076     -0.010165     -0.010165
      8.24147      6.16262      6.16262         0.005614     -0.005614     -0.005614
      1.05632      5.86731      8.50162        -0.009205      0.006854     -0.003905
      3.47597      8.28510      3.45210        -0.005596     -0.004337      0.013144
      1.05632      8.50162      5.86731        -0.009205     -0.003905      0.006854
      3.47828      6.14083      1.32309        -0.001247      0.008096      0.001247
      3.73234      8.53129      8.53129        -0.004180      0.010656      0.010656
      1.37198      6.11640      3.42938         0.004062      0.030890     -0.004062
      3.71795      5.88188      5.88188         0.001680      0.001294      0.001294
      1.34926      8.28510      1.32539        -0.013144     -0.004337      0.005596
      5.87279      1.06902      8.53129        -0.010656      0.004180      0.010656
      3.47828      1.32309      6.14083        -0.001247      0.001247      0.008096
      8.53677      3.74504      8.50162        -0.006854      0.009205     -0.003905
      1.37198      3.42938      6.11640         0.004062     -0.004062      0.030890
      8.52220      1.08341      5.88188        -0.001294     -0.001680      0.001294
      1.34926      1.32539      8.28510        -0.013144      0.005596     -0.004337
      5.90247      3.74504      5.86731         0.003905      0.009205      0.006854
      3.47597      3.45210      8.28510        -0.005596      0.013144     -0.004337
      5.90247      5.86731      3.74504         0.003905      0.006854      0.009205
      8.52220      5.88188      1.08341        -0.001294      0.001294     -0.001680
      5.87279      8.53129      1.06902        -0.010656      0.010656      0.004180
      8.53677      8.50162      3.74504        -0.006854     -0.003905      0.009205
      8.28769      3.42938      3.42938        -0.030890     -0.004062     -0.004062
      8.26325      1.32309      1.32309        -0.008096      0.001247      0.001247
      6.11899      1.32539      3.45210         0.004337      0.005596      0.013144
      6.11899      3.45210      1.32539         0.004337      0.013144      0.005596
 -----------------------------------------------------------------------------------
    total drift:                                0.007681     -0.007682     -0.007682


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.58919266 eV

  energy  without entropy=     -299.58919266  energy(sigma->0) =     -299.58919266
 
 d Force = 0.2167681E-02[ 0.149E-02, 0.284E-02]  d Energy = 0.2389860E-02-0.222E-03
 d Force = 0.3720270E+00[ 0.363E+00, 0.381E+00]  d Ewald  = 0.3720231E+00 0.389E-05


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


    POTLOK:  cpu time    0.3156: real time    0.3172


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


  energy of chain is (eV)         0.000000 for this image         0.000000
  tangential force (eV/A)        -0.280232
  left and right image   0.442335  0.433313 A
 TANGENT                                        CHAIN-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00793      0.00154      0.00154         0.002222      0.000432      0.000432
     -0.00438     -0.00486     -0.00486        -0.001227     -0.001363     -0.001363
     -0.00154      0.00154     -0.00793        -0.000432      0.000432     -0.002222
     -0.00154     -0.00793      0.00154        -0.000432     -0.002222      0.000432
      0.00486      0.00438     -0.00486         0.001363      0.001227     -0.001363
      0.00486     -0.00486      0.00438         0.001363     -0.001363      0.001227
     -0.56121      0.56121      0.56121        -0.157268      0.157268      0.157268
     -0.00316     -0.01466     -0.01826        -0.000886     -0.004109     -0.005117
      0.00182     -0.00042     -0.00182         0.000509     -0.000119     -0.000509
      0.02415     -0.02415     -0.01375         0.006769     -0.006769     -0.003854
      0.00612     -0.00612     -0.00612         0.001714     -0.001714     -0.001714
      0.00096     -0.00096     -0.01662         0.000270     -0.000270     -0.004657
      0.00182     -0.00182     -0.00042         0.000509     -0.000509     -0.000119
      0.01466      0.00316     -0.01826         0.004109      0.000886     -0.005117
      0.00042     -0.00182     -0.00182         0.000119     -0.000509     -0.000509
      0.02415     -0.01375     -0.02415         0.006769     -0.003854     -0.006769
      0.01466     -0.01826      0.00316         0.004109     -0.005117      0.000886
     -0.00316     -0.01826     -0.01466        -0.000886     -0.005117     -0.004109
      0.00096     -0.01662     -0.00096         0.000270     -0.004657     -0.000270
      0.01826      0.00316     -0.01466         0.005117      0.000886     -0.004109
      0.01826     -0.01466      0.00316         0.005117     -0.004109      0.000886
      0.01375     -0.02415     -0.02415         0.003854     -0.006769     -0.006769
      0.01662     -0.00096     -0.00096         0.004657     -0.000270     -0.000270
      0.01119     -0.01575     -0.01119         0.003136     -0.004415     -0.003136
      0.00019     -0.00019     -0.00603         0.000055     -0.000055     -0.001691
      0.08953     -0.08953     -0.08953         0.025088     -0.025088     -0.025088
      0.00603     -0.00019     -0.00019         0.001691     -0.000055     -0.000055
      0.01119     -0.01119     -0.01575         0.003136     -0.003136     -0.004415
      0.00019     -0.00603     -0.00019         0.000055     -0.001691     -0.000055
      0.01575     -0.01119     -0.01119         0.004415     -0.003136     -0.003136
      0.00047     -0.00047     -0.00047         0.000132     -0.000132     -0.000132
      0.00015     -0.00493     -0.00136         0.000042     -0.001383     -0.000382
      0.00170     -0.00757     -0.00672         0.000475     -0.002122     -0.001882
      0.00015     -0.00136     -0.00493         0.000042     -0.000382     -0.001383
     -0.00073     -0.01962      0.00073        -0.000205     -0.005497      0.000205
      0.01092     -0.01520     -0.01520         0.003060     -0.004260     -0.004260
      0.00310     -0.07499     -0.00310         0.000868     -0.021016     -0.000868
      0.00379     -0.00237     -0.00237         0.001063     -0.000665     -0.000665
      0.00672     -0.00757     -0.00170         0.001882     -0.002122     -0.000475
      0.01520     -0.01092     -0.01520         0.004260     -0.003060     -0.004260
     -0.00073      0.00073     -0.01962        -0.000205      0.000205     -0.005497
      0.00493     -0.00015     -0.00136         0.001383     -0.000042     -0.000382
      0.00310     -0.00310     -0.07499         0.000868     -0.000868     -0.021016
      0.00237     -0.00379     -0.00237         0.000665     -0.001063     -0.000665
      0.00672     -0.00170     -0.00757         0.001882     -0.000475     -0.002122
      0.00136     -0.00015     -0.00493         0.000382     -0.000042     -0.001383
      0.00170     -0.00672     -0.00757         0.000475     -0.001882     -0.002122
      0.00136     -0.00493     -0.00015         0.000382     -0.001383     -0.000042
      0.00237     -0.00237     -0.00379         0.000665     -0.000665     -0.001063
      0.01520     -0.01520     -0.01092         0.004260     -0.004260     -0.003060
      0.00493     -0.00136     -0.00015         0.001383     -0.000382     -0.000042
      0.07499     -0.00310     -0.00310         0.021016     -0.000868     -0.000868
      0.01962      0.00073      0.00073         0.005497      0.000205      0.000205
      0.00757     -0.00170     -0.00672         0.002122     -0.000475     -0.001882
      0.00757     -0.00672     -0.00170         0.002122     -0.001882     -0.000475
 -----------------------------------------------------------------------------------
 CHAIN + TOTAL  (eV/Angst)
 ----------------------------------------------
     -0.00092      0.00292      0.00292
      0.00219      0.00558      0.00558
     -0.00292      0.00292      0.00092
     -0.00292      0.00092      0.00292
     -0.00558     -0.00219      0.00558
     -0.00558      0.00558     -0.00219
      0.02439     -0.02439     -0.02439
      0.00189     -0.00363     -0.00586
     -0.00282     -0.00227      0.00282
     -0.00694      0.00694      0.00138
     -0.00265      0.00265      0.00265
     -0.00212      0.00212     -0.00298
     -0.00282      0.00282     -0.00227
      0.00363     -0.00189     -0.00586
      0.00227      0.00282      0.00282
     -0.00694      0.00138      0.00694
      0.00363     -0.00586     -0.00189
      0.00189     -0.00586     -0.00363
     -0.00212     -0.00298      0.00212
      0.00586     -0.00189     -0.00363
      0.00586     -0.00363     -0.00189
     -0.00138      0.00694      0.00694
      0.00298      0.00212      0.00212
      0.01330     -0.00749     -0.01330
     -0.00224      0.00224      0.00123
     -0.00472      0.00472      0.00472
     -0.00123      0.00224      0.00224
      0.01330     -0.01330     -0.00749
     -0.00224      0.00123      0.00224
      0.00749     -0.01330     -0.01330
      0.00575     -0.00575     -0.00575
     -0.00916      0.00547     -0.00429
     -0.00512     -0.00646      0.01126
     -0.00916     -0.00429      0.00547
     -0.00145      0.00260      0.00145
     -0.00112      0.00640      0.00640
      0.00493      0.00987     -0.00493
      0.00274      0.00063      0.00063
     -0.01126     -0.00646      0.00512
     -0.00640      0.00112      0.00640
     -0.00145      0.00145      0.00260
     -0.00547      0.00916     -0.00429
      0.00493     -0.00493      0.00987
     -0.00063     -0.00274      0.00063
     -0.01126      0.00512     -0.00646
      0.00429      0.00916      0.00547
     -0.00512      0.01126     -0.00646
      0.00429      0.00547      0.00916
     -0.00063      0.00063     -0.00274
     -0.00640      0.00640      0.00112
     -0.00547     -0.00429      0.00916
     -0.00987     -0.00493     -0.00493
     -0.00260      0.00145      0.00145
      0.00646      0.00512      0.01126
      0.00646      0.01126      0.00512
 ----------------------------------------------
 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   80.3469: real time   80.6605
    FEWALD:  cpu time    0.0014: real time    0.0014

 real space projection operators:
  total allocation   :      16191.72 KBytes
  max/ min on nodes  :       1381.84       1317.73

    ORTHCH:  cpu time    1.9116: real time    1.9237
     LOOP+:  cpu time  329.8948: real time  331.5925


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


    POTLOK:  cpu time    0.3428: real time    0.3455
    SETDIJ:  cpu time    0.0271: real time    0.0272
     EDDAV:  cpu time   25.5605: real time   25.7070
 BZINTS: Fermi energy:  6.991876;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.543292
       DOS:  cpu time    0.0033: real time    0.0033
    CHARGE:  cpu time    0.6857: real time    0.6890
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time   26.6248: real time   26.7776

 eigenvalue-minimisations  :  7624
 total energy-change (2. order) : 0.1163932E-02  (-0.6990302E-02)
 number of electron     453.0000031 magnetization       0.0000001
 augmentation part      131.9869487 magnetization       0.0000000

 Broyden mixing:
  rms(total) = 0.14646E-01    rms(broyden)= 0.14565E-01
  rms(prec ) = 0.15563E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29596.15701223
  -Hartree energ DENC   =    -22835.20489121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53984180
  PAW double counting   =     63398.84320540   -66242.67559647
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.93955720
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.58802784 eV

  energy without entropy =     -299.58802784  energy(sigma->0) =     -299.58802784


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




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


    POTLOK:  cpu time    0.2659: real time    0.2672
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time   19.4730: real time   19.5793
 BZINTS: Fermi energy:  6.991821;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.543330
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.6821: real time    0.6849
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   20.4568: real time   20.5675

 eigenvalue-minimisations  :  5482
 total energy-change (2. order) :-0.2671583E-02  (-0.2849163E-02)
 number of electron     453.0000031 magnetization       0.0000001
 augmentation part      131.9865923 magnetization       0.0000000

 Broyden mixing:
  rms(total) = 0.84013E-02    rms(broyden)= 0.83959E-02
  rms(prec ) = 0.10057E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7065
  0.7065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29596.15701223
  -Hartree energ DENC   =    -22835.20678838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53998483
  PAW double counting   =     63399.11576822   -66242.94952803
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.93910590
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.59069943 eV

  energy without entropy =     -299.59069943  energy(sigma->0) =     -299.59069943


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




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


    POTLOK:  cpu time    0.2746: real time    0.2761
    SETDIJ:  cpu time    0.0267: real time    0.0269
     EDDAV:  cpu time   22.4465: real time   22.5656
 BZINTS: Fermi energy:  6.992003;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.543297
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.6853: real time    0.6883
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time   23.4425: real time   23.5661

 eigenvalue-minimisations  :  6528
 total energy-change (2. order) :-0.6209848E-03  (-0.1295341E-03)
 number of electron     453.0000031 magnetization       0.0000001
 augmentation part      131.9871136 magnetization       0.0000000

 Broyden mixing:
  rms(total) = 0.16240E-01    rms(broyden)= 0.16233E-01
  rms(prec ) = 0.23136E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4537
  0.7221  0.1852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29596.15701223
  -Hartree energ DENC   =    -22835.19501503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53964832
  PAW double counting   =     63399.01065931   -66242.84286208
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.95272076
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.59132041 eV

  energy without entropy =     -299.59132041  energy(sigma->0) =     -299.59132041


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




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


    POTLOK:  cpu time    0.3091: real time    0.3111
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time   21.1570: real time   21.2743
 BZINTS: Fermi energy:  6.991792;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.543192
       DOS:  cpu time    0.0034: real time    0.0035
    CHARGE:  cpu time    0.7037: real time    0.7073
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time   22.2068: real time   22.3299

 eigenvalue-minimisations  :  6112
 total energy-change (2. order) : 0.6415499E-03  (-0.5823843E-04)
 number of electron     453.0000031 magnetization       0.0000001
 augmentation part      131.9868628 magnetization       0.0000002

 Broyden mixing:
  rms(total) = 0.56435E-02    rms(broyden)= 0.56303E-02
  rms(prec ) = 0.68812E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5759
  0.7922  0.7922  0.1432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29596.15701223
  -Hartree energ DENC   =    -22835.19637002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53965438
  PAW double counting   =     63398.97625886   -66242.80921017
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.94998174
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.59067886 eV

  energy without entropy =     -299.59067886  energy(sigma->0) =     -299.59067886


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




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


    POTLOK:  cpu time    0.2952: real time    0.2971
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time   19.0460: real time   19.1516
 BZINTS: Fermi energy:  6.991866;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.543590
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.7144: real time    0.7180
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time   20.0933: real time   20.2046

 eigenvalue-minimisations  :  5328
 total energy-change (2. order) :-0.3731544E-03  (-0.1198480E-04)
 number of electron     453.0000031 magnetization       0.0000001
 augmentation part      131.9865306 magnetization       0.0000001

 Broyden mixing:
  rms(total) = 0.71102E-02    rms(broyden)= 0.71075E-02
  rms(prec ) = 0.97509E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6098
  1.0535  1.0535  0.1380  0.1942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29596.15701223
  -Hartree energ DENC   =    -22835.20263566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53977674
  PAW double counting   =     63398.95031876   -66242.78433610
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.94314558
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.59105202 eV

  energy without entropy =     -299.59105202  energy(sigma->0) =     -299.59105202


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




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


    POTLOK:  cpu time    0.3179: real time    0.3198
    SETDIJ:  cpu time    0.0272: real time    0.0273
     EDDAV:  cpu time   17.2106: real time   17.3061
 BZINTS: Fermi energy:  6.991798;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.543202
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.7173: real time    0.7211
    MIXING:  cpu time    0.0082: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time   18.2846: real time   18.3860

 eigenvalue-minimisations  :  4720
 total energy-change (2. order) : 0.3118516E-03  (-0.6742976E-05)
 number of electron     453.0000031 magnetization       0.0000002
 augmentation part      131.9865699 magnetization       0.0000001

 Broyden mixing:
  rms(total) = 0.27369E-02    rms(broyden)= 0.27336E-02
  rms(prec ) = 0.32056E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7584
  1.3894  1.3894  0.6930  0.1373  0.1828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29596.15701223
  -Hartree energ DENC   =    -22835.20071173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53965241
  PAW double counting   =     63398.88691906   -66242.72062536
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.94494438
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.59074017 eV

  energy without entropy =     -299.59074017  energy(sigma->0) =     -299.59074017


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




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


    POTLOK:  cpu time    0.3235: real time    0.3257
    SETDIJ:  cpu time    0.0272: real time    0.0273
     EDDAV:  cpu time   15.1661: real time   15.2531
 BZINTS: Fermi energy:  6.991876;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.543502
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.7091: real time    0.7129
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time   16.2370: real time   16.3302

 eigenvalue-minimisations  :  3968
 total energy-change (2. order) :-0.2069966E-03  (-0.4021158E-05)
 number of electron     453.0000031 magnetization       0.0000002
 augmentation part      131.9871099 magnetization       0.0000002

 Broyden mixing:
  rms(total) = 0.43802E-02    rms(broyden)= 0.43784E-02
  rms(prec ) = 0.63142E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8065
  2.3600  1.0318  0.9524  0.1372  0.1913  0.1661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29596.15701223
  -Hartree energ DENC   =    -22835.18710177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53921846
  PAW double counting   =     63398.79503187   -66242.62652231
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.96054325
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.59094716 eV

  energy without entropy =     -299.59094716  energy(sigma->0) =     -299.59094716


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




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


    POTLOK:  cpu time    0.3177: real time    0.3202
    SETDIJ:  cpu time    0.0274: real time    0.0275
     EDDAV:  cpu time   14.4756: real time   14.5558
 BZINTS: Fermi energy:  6.991772;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.543281
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.7135: real time    0.7172
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time   15.5453: real time   15.6318

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) : 0.1462063E-03  (-0.2584898E-05)
 number of electron     453.0000031 magnetization       0.0000002
 augmentation part      131.9871374 magnetization       0.0000002

 Broyden mixing:
  rms(total) = 0.49115E-03    rms(broyden)= 0.48483E-03
  rms(prec ) = 0.55225E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8171
  2.4907  0.9417  0.8955  0.8955  0.1371  0.1930  0.1665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29596.15701223
  -Hartree energ DENC   =    -22835.18366425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53909761
  PAW double counting   =     63398.70548784   -66242.53676538
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.96392661
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.59080096 eV

  energy without entropy =     -299.59080096  energy(sigma->0) =     -299.59080096


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




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


    POTLOK:  cpu time    0.3086: real time    0.3110
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time   12.1221: real time   12.1903
 BZINTS: Fermi energy:  6.991851;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.543289
       DOS:  cpu time    0.0033: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time   12.4607: real time   12.5313

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.6272370E-05  (-0.4890019E-06)
 number of electron     453.0000031 magnetization       0.0000002
 augmentation part      131.9871374 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29596.15701223
  -Hartree energ DENC   =    -22835.21032828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.53987060
  PAW double counting   =     63398.72782499   -66242.56407206
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.93305977
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.59079468 eV

  energy without entropy =     -299.59079468  energy(sigma->0) =     -299.59079468


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




 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 -74.4676       2 -74.3406       3 -74.4676       4 -74.4676       5 -74.3406
       6 -74.3406       7 -74.5995       8 -66.6018       9 -66.5661      10 -66.5915
      11 -66.5554      12 -66.4936      13 -66.5661      14 -66.6018      15 -66.5661
      16 -66.5915      17 -66.6018      18 -66.6018      19 -66.4936      20 -66.6018
      21 -66.6018      22 -66.5915      23 -66.4936      24 -85.5909      25 -85.6109
      26 -85.1963      27 -85.6109      28 -85.5909      29 -85.6109      30 -85.5909
      31 -85.0820      32 -85.4113      33 -85.5903      34 -85.4113      35 -85.5531
      36 -85.5551      37 -85.1116      38 -85.4151      39 -85.5903      40 -85.5551
      41 -85.5531      42 -85.4113      43 -85.1116      44 -85.4151      45 -85.5903
      46 -85.4113      47 -85.5903      48 -85.4113      49 -85.4151      50 -85.5551
      51 -85.4113      52 -85.1116      53 -85.5531      54 -85.5903      55 -85.5903
 
 
 
 E-fermi :   6.9919     XC(G=0): -10.6658     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6753      1.00000
      2     -51.6748      1.00000
      3     -51.6748      1.00000
      4     -51.6736      1.00000
      5     -51.6736      1.00000
      6     -51.6732      1.00000
      7     -51.6231      1.00000
      8     -51.6227      1.00000
      9     -51.6227      1.00000
     10     -51.6205      1.00000
     11     -51.6205      1.00000
     12     -51.6204      1.00000
     13     -51.6203      1.00000
     14     -51.6203      1.00000
     15     -51.6202      1.00000
     16     -51.6184      1.00000
     17     -51.6164      1.00000
     18     -51.6164      1.00000
     19     -51.6157      1.00000
     20     -51.6119      1.00000
     21     -51.6119      1.00000
     22     -51.6100      1.00000
     23     -51.6092      1.00000
     24     -51.6092      1.00000
     25     -51.6010      1.00000
     26     -51.6010      1.00000
     27     -51.5996      1.00000
     28     -51.5893      1.00000
     29     -51.5891      1.00000
     30     -51.5891      1.00000
     31     -51.5882      1.00000
     32     -51.5882      1.00000
     33     -51.5880      1.00000
     34     -51.5767      1.00000
     35     -51.5767      1.00000
     36     -51.5749      1.00000
     37     -51.5612      1.00000
     38     -51.5607      1.00000
     39     -51.5607      1.00000
     40     -51.5569      1.00000
     41     -51.5569      1.00000
     42     -51.5569      1.00000
     43     -51.5293      1.00000
     44     -51.5293      1.00000
     45     -51.5293      1.00000
     46     -51.4537      1.00000
     47     -51.4537      1.00000
     48     -51.4537      1.00000
     49      -8.7868      1.00000
     50      -7.9520      1.00000
     51      -7.9190      1.00000
     52      -7.9190      1.00000
     53      -7.8895      1.00000
     54      -7.8895      1.00000
     55      -7.8334      1.00000
     56      -7.1985      1.00000
     57      -6.9608      1.00000
     58      -6.9608      1.00000
     59      -6.9026      1.00000
     60      -6.8559      1.00000
     61      -6.8559      1.00000
     62      -6.7865      1.00000
     63      -6.7865      1.00000
     64      -6.7455      1.00000
     65      -6.7216      1.00000
     66      -6.7216      1.00000
     67      -6.5642      1.00000
     68      -6.5141      1.00000
     69      -6.5141      1.00000
     70      -6.4425      1.00000
     71      -6.3484      1.00000
     72      -6.3484      1.00000
     73      -6.2089      1.00000
     74      -6.2089      1.00000
     75      -6.1757      1.00000
     76      -6.0825      1.00000
     77      -6.0475      1.00000
     78      -5.8447      1.00000
     79      -5.8447      1.00000
     80      -5.7922      1.00000
     81      -1.5944      1.00000
     82      -0.7960      1.00000
     83      -0.3198      1.00000
     84      -0.2394      1.00000
     85      -0.2394      1.00000
     86       0.0113      1.00000
     87       0.0113      1.00000
     88       0.0500      1.00000
     89       0.1443      1.00000
     90       0.1443      1.00000
     91       0.3992      1.00000
     92       0.3992      1.00000
     93       0.4712      1.00000
     94       0.5826      1.00000
     95       0.5826      1.00000
     96       0.7538      1.00000
     97       0.9743      1.00000
     98       0.9743      1.00000
     99       1.0332      1.00000
    100       1.0332      1.00000
    101       1.0444      1.00000
    102       1.1290      1.00000
    103       1.1666      1.00000
    104       1.1666      1.00000
    105       1.4079      1.00000
    106       1.7348      1.00000
    107       1.7348      1.00000
    108       1.8050      1.00000
    109       1.8050      1.00000
    110       1.8208      1.00000
    111       1.8424      1.00000
    112       1.9248      1.00000
    113       1.9248      1.00000
    114       1.9423      1.00000
    115       1.9423      1.00000
    116       1.9545      1.00000
    117       1.9721      1.00000
    118       1.9788      1.00000
    119       1.9788      1.00000
    120       2.0486      1.00000
    121       2.0662      1.00000
    122       2.0662      1.00000
    123       2.0822      1.00000
    124       2.0822      1.00000
    125       2.0881      1.00000
    126       2.1888      1.00000
    127       2.2129      1.00000
    128       2.2804      1.00000
    129       2.2804      1.00000
    130       2.3493      1.00000
    131       2.3493      1.00000
    132       2.4860      1.00000
    133       2.4860      1.00000
    134       2.5268      1.00000
    135       2.5268      1.00000
    136       2.7317      1.00000
    137       2.8679      1.00000
    138       2.8833      1.00000
    139       2.8833      1.00000
    140       2.9205      1.00000
    141       2.9644      1.00000
    142       2.9644      1.00000
    143       2.9969      1.00000
    144       3.0180      1.00000
    145       3.0180      1.00000
    146       3.0242      1.00000
    147       3.0582      1.00000
    148       3.0582      1.00000
    149       3.0797      1.00000
    150       3.0797      1.00000
    151       3.2072      1.00000
    152       3.2274      1.00000
    153       3.2450      1.00000
    154       3.2450      1.00000
    155       3.4576      1.00000
    156       3.4576      1.00000
    157       3.5958      1.00000
    158       3.6221      1.00000
    159       3.8694      1.00000
    160       3.9566      1.00000
    161       3.9566      1.00000
    162       4.0872      1.00000
    163       4.0872      1.00000
    164       4.1784      1.00000
    165       4.2066      1.00000
    166       4.2167      1.00000
    167       4.2167      1.00000
    168       4.4606      1.00000
    169       4.4744      1.00000
    170       4.4744      1.00000
    171       4.7010      1.00000
    172       4.7268      1.00000
    173       4.7268      1.00000
    174       4.7977      1.00000
    175       4.7977      1.00000
    176       4.8614      1.00000
    177       5.1159      1.00000
    178       5.1159      1.00000
    179       5.1558      1.00000
    180       5.1558      1.00000
    181       5.2144      1.00000
    182       5.3033      1.00000
    183       5.3033      1.00000
    184       5.3161      1.00000
    185       5.3449      1.00000
    186       5.5572      1.00000
    187       5.5878      1.00000
    188       5.5878      1.00000
    189       5.6183      1.00000
    190       5.6247      1.00000
    191       5.6247      1.00000
    192       5.6346      1.00000
    193       5.6406      1.00000
    194       5.6473      1.00000
    195       5.6473      1.00000
    196       5.6622      1.00000
    197       5.6622      1.00000
    198       5.6623      1.00000
    199       5.6666      1.00000
    200       5.6666      1.00000
    201       5.7039      1.00000
    202       5.7039      1.00000
    203       5.7050      1.00000
    204       5.7476      1.00000
    205       5.7476      1.00000
    206       5.7736      1.00000
    207       5.7863      1.00000
    208       5.8064      1.00000
    209       5.8064      1.00000
    210       5.8861      1.00000
    211       5.8861      1.00000
    212       5.9509      1.00000
    213       5.9993      1.00000
    214       5.9993      1.00000
    215       6.0697      1.00000
    216       6.1284      1.00000
    217       6.1284      1.00000
    218       6.1575      1.00000
    219       6.2613      1.00000
    220       6.2613      1.00000
    221       6.2751      1.00000
    222       6.3687      1.00000
    223       6.3706      1.00000
    224       6.3706      1.00000
    225       6.5483      1.18192
    226       6.5684      1.18918
    227       6.5998      1.20519
    228       6.5998      1.20840
    229       6.6298      0.84569
    230       6.6298      0.81689
    231       6.6883      0.58736
    232       6.7618      0.37089
    233       6.7618      0.29615
    234       6.9675      0.00381
    235       6.9675      0.00304
    236       6.9755      0.00126
    237       7.9790      0.00000
    238       7.9790      0.00000
    239       7.9885      0.00000
    240       8.0116      0.00000
    241       8.0116      0.00000
    242       8.0736      0.00000
    243       8.1060      0.00000
    244       8.1147      0.00000
    245       8.1147      0.00000
    246       8.1152      0.00000
    247       8.1773      0.00000
    248       8.1773      0.00000
    249       8.2184      0.00000
    250       8.2184      0.00000
    251       8.2337      0.00000
    252       8.4107      0.00000
    253       8.4107      0.00000
    254       8.4597      0.00000
    255       8.4597      0.00000
    256       8.4801      0.00000
    257       8.6942      0.00000
    258       8.9207      0.00000
    259       9.2383      0.00000
    260       9.2383      0.00000
    261       9.7678      0.00000
    262      10.6886      0.00000
    263      10.8598      0.00000
    264      10.8598      0.00000
    265      10.8991      0.00000
    266      11.0594      0.00000
    267      11.0594      0.00000
    268      11.2357      0.00000
    269      11.2357      0.00000
    270      11.3520      0.00000
    271      11.4509      0.00000
    272      11.4509      0.00000
    273      11.6988      0.00000
    274      11.6988      0.00000
    275      11.7596      0.00000
    276      11.9100      0.00000
    277      12.0114      0.00000
    278      12.1117      0.00000
    279      12.1117      0.00000
    280      12.3853      0.00000
    281      12.4050      0.00000
    282      12.4050      0.00000
    283      12.5173      0.00000
    284      12.6199      0.00000
    285      12.6199      0.00000
    286      12.7088      0.00000
    287      12.8104      0.00000
    288      12.8104      0.00000
    289      12.8787      0.00000
    290      12.9781      0.00000
    291      12.9781      0.00000
    292      13.0155      0.00000
    293      13.0155      0.00000
    294      13.0496      0.00000
    295      13.0795      0.00000
    296      13.0820      0.00000
    297      13.0820      0.00000
    298      13.1601      0.00000
    299      13.1601      0.00000
    300      13.2848      0.00000
    301      13.2848      0.00000
    302      13.3656      0.00000
    303      13.6024      0.00000
    304      13.6024      0.00000
    305      13.6584      0.00000
    306      13.7395      0.00000
    307      13.9122      0.00000
    308      13.9122      0.00000
    309      13.9740      0.00000
    310      13.9740      0.00000
    311      14.6698      0.00000
    312      14.6698      0.00000
    313      14.7367      0.00000
    314      14.7367      0.00000
    315      14.8399      0.00000
    316      14.8942      0.00000
    317      14.9192      0.00000
    318      14.9206      0.00000
    319      14.9206      0.00000
    320      15.0372      0.00000
    321      15.1934      0.00000
    322      15.2277      0.00000
    323      15.2277      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6753      1.00000
      2     -51.6748      1.00000
      3     -51.6748      1.00000
      4     -51.6736      1.00000
      5     -51.6736      1.00000
      6     -51.6732      1.00000
      7     -51.6230      1.00000
      8     -51.6227      1.00000
      9     -51.6227      1.00000
     10     -51.6206      1.00000
     11     -51.6205      1.00000
     12     -51.6204      1.00000
     13     -51.6203      1.00000
     14     -51.6203      1.00000
     15     -51.6202      1.00000
     16     -51.6184      1.00000
     17     -51.6164      1.00000
     18     -51.6164      1.00000
     19     -51.6156      1.00000
     20     -51.6119      1.00000
     21     -51.6119      1.00000
     22     -51.6100      1.00000
     23     -51.6092      1.00000
     24     -51.6092      1.00000
     25     -51.6010      1.00000
     26     -51.6010      1.00000
     27     -51.5996      1.00000
     28     -51.5893      1.00000
     29     -51.5891      1.00000
     30     -51.5891      1.00000
     31     -51.5882      1.00000
     32     -51.5882      1.00000
     33     -51.5880      1.00000
     34     -51.5767      1.00000
     35     -51.5767      1.00000
     36     -51.5749      1.00000
     37     -51.5612      1.00000
     38     -51.5607      1.00000
     39     -51.5607      1.00000
     40     -51.5569      1.00000
     41     -51.5569      1.00000
     42     -51.5569      1.00000
     43     -51.5293      1.00000
     44     -51.5293      1.00000
     45     -51.5293      1.00000
     46     -51.4537      1.00000
     47     -51.4537      1.00000
     48     -51.4537      1.00000
     49      -8.5623      1.00000
     50      -8.5146      1.00000
     51      -7.8949      1.00000
     52      -7.8857      1.00000
     53      -7.8574      1.00000
     54      -7.8526      1.00000
     55      -7.3776      1.00000
     56      -7.3033      1.00000
     57      -7.1747      1.00000
     58      -7.0966      1.00000
     59      -7.0781      1.00000
     60      -6.9459      1.00000
     61      -6.7514      1.00000
     62      -6.7261      1.00000
     63      -6.6899      1.00000
     64      -6.6493      1.00000
     65      -6.6359      1.00000
     66      -6.6038      1.00000
     67      -6.5624      1.00000
     68      -6.4718      1.00000
     69      -6.4526      1.00000
     70      -6.3842      1.00000
     71      -6.3452      1.00000
     72      -6.3435      1.00000
     73      -6.2999      1.00000
     74      -6.2974      1.00000
     75      -6.2585      1.00000
     76      -6.0514      1.00000
     77      -5.9427      1.00000
     78      -5.9148      1.00000
     79      -5.8646      1.00000
     80      -5.8355      1.00000
     81      -1.0617      1.00000
     82      -1.0099      1.00000
     83      -0.5556      1.00000
     84      -0.3994      1.00000
     85      -0.0078      1.00000
     86       0.0131      1.00000
     87       0.0991      1.00000
     88       0.1718      1.00000
     89       0.2025      1.00000
     90       0.2099      1.00000
     91       0.2471      1.00000
     92       0.2573      1.00000
     93       0.3046      1.00000
     94       0.3187      1.00000
     95       0.5127      1.00000
     96       0.5921      1.00000
     97       0.6058      1.00000
     98       0.9697      1.00000
     99       1.1055      1.00000
    100       1.1748      1.00000
    101       1.2145      1.00000
    102       1.2174      1.00000
    103       1.2956      1.00000
    104       1.3706      1.00000
    105       1.3941      1.00000
    106       1.4638      1.00000
    107       1.4719      1.00000
    108       1.4966      1.00000
    109       1.5316      1.00000
    110       1.5406      1.00000
    111       1.7437      1.00000
    112       1.8002      1.00000
    113       1.8017      1.00000
    114       1.8046      1.00000
    115       1.8175      1.00000
    116       1.8529      1.00000
    117       1.8775      1.00000
    118       1.8874      1.00000
    119       1.9038      1.00000
    120       2.1203      1.00000
    121       2.2766      1.00000
    122       2.3073      1.00000
    123       2.3282      1.00000
    124       2.3423      1.00000
    125       2.3586      1.00000
    126       2.4502      1.00000
    127       2.4542      1.00000
    128       2.4954      1.00000
    129       2.5441      1.00000
    130       2.5556      1.00000
    131       2.5877      1.00000
    132       2.5995      1.00000
    133       2.6136      1.00000
    134       2.6150      1.00000
    135       2.6573      1.00000
    136       2.6646      1.00000
    137       2.7027      1.00000
    138       2.7605      1.00000
    139       2.8355      1.00000
    140       2.8683      1.00000
    141       2.9182      1.00000
    142       2.9625      1.00000
    143       2.9922      1.00000
    144       3.0261      1.00000
    145       3.0495      1.00000
    146       3.0936      1.00000
    147       3.1021      1.00000
    148       3.1458      1.00000
    149       3.1934      1.00000
    150       3.1982      1.00000
    151       3.2472      1.00000
    152       3.3039      1.00000
    153       3.4017      1.00000
    154       3.4258      1.00000
    155       3.4562      1.00000
    156       3.4824      1.00000
    157       3.5559      1.00000
    158       3.7429      1.00000
    159       3.8718      1.00000
    160       3.9078      1.00000
    161       3.9694      1.00000
    162       4.0092      1.00000
    163       4.0414      1.00000
    164       4.0662      1.00000
    165       4.1254      1.00000
    166       4.1411      1.00000
    167       4.1454      1.00000
    168       4.1655      1.00000
    169       4.2845      1.00000
    170       4.2873      1.00000
    171       4.3213      1.00000
    172       4.3642      1.00000
    173       4.7650      1.00000
    174       4.7822      1.00000
    175       4.8937      1.00000
    176       4.9292      1.00000
    177       5.1074      1.00000
    178       5.1375      1.00000
    179       5.2790      1.00000
    180       5.3231      1.00000
    181       5.3336      1.00000
    182       5.3632      1.00000
    183       5.3703      1.00000
    184       5.3951      1.00000
    185       5.4473      1.00000
    186       5.4546      1.00000
    187       5.4841      1.00000
    188       5.5102      1.00000
    189       5.5322      1.00000
    190       5.5433      1.00000
    191       5.5692      1.00000
    192       5.5873      1.00000
    193       5.5966      1.00000
    194       5.6072      1.00000
    195       5.6251      1.00000
    196       5.6425      1.00000
    197       5.6462      1.00000
    198       5.6578      1.00000
    199       5.6582      1.00000
    200       5.6721      1.00000
    201       5.6816      1.00000
    202       5.6950      1.00000
    203       5.6991      1.00000
    204       5.7124      1.00000
    205       5.7359      1.00000
    206       5.7552      1.00000
    207       5.7731      1.00000
    208       5.7757      1.00000
    209       5.7978      1.00000
    210       5.8085      1.00000
    211       5.8353      1.00000
    212       5.9255      1.00000
    213       5.9550      1.00000
    214       5.9856      1.00000
    215       6.0047      1.00000
    216       6.0815      1.00000
    217       6.1315      1.00000
    218       6.1525      1.00000
    219       6.1782      1.00000
    220       6.1914      1.00000
    221       6.2381      1.00000
    222       6.2977      1.00000
    223       6.3358      1.00000
    224       6.3771      1.00000
    225       6.7605      1.04429
    226       6.7742      0.95861
    227       6.8175      0.87472
    228       6.9315      0.48672
    229       7.1459      0.05318
    230       7.1606      0.04524
    231       7.1803      0.02902
    232       7.2224      0.00803
    233       7.3064     -0.00279
    234       7.3197     -0.00020
    235       7.3816     -0.00025
    236       7.3886     -0.00010
    237       7.4535      0.00000
    238       7.4957      0.00000
    239       7.5629      0.00000
    240       7.5821      0.00000
    241       7.6355      0.00000
    242       7.6496      0.00000
    243       7.6583      0.00000
    244       7.7236      0.00000
    245       7.9366      0.00000
    246       7.9444      0.00000
    247       7.9509      0.00000
    248       8.0254      0.00000
    249       8.0706      0.00000
    250       8.1250      0.00000
    251       8.1735      0.00000
    252       8.2099      0.00000
    253       8.2522      0.00000
    254       8.2523      0.00000
    255       8.3300      0.00000
    256       8.4102      0.00000
    257       9.4529      0.00000
    258       9.6263      0.00000
    259       9.9316      0.00000
    260      10.0393      0.00000
    261      10.1436      0.00000
    262      10.3133      0.00000
    263      10.3369      0.00000
    264      10.4603      0.00000
    265      10.4799      0.00000
    266      10.6840      0.00000
    267      11.0532      0.00000
    268      11.2041      0.00000
    269      11.2047      0.00000
    270      11.2901      0.00000
    271      11.4853      0.00000
    272      11.5938      0.00000
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    275      11.7804      0.00000
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    279      12.1667      0.00000
    280      12.2294      0.00000
    281      12.4757      0.00000
    282      12.5295      0.00000
    283      12.6573      0.00000
    284      12.7680      0.00000
    285      12.8103      0.00000
    286      12.8250      0.00000
    287      12.8478      0.00000
    288      12.8773      0.00000
    289      12.9037      0.00000
    290      12.9169      0.00000
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    292      13.0159      0.00000
    293      13.0802      0.00000
    294      13.0834      0.00000
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    296      13.2786      0.00000
    297      13.2823      0.00000
    298      13.3217      0.00000
    299      13.3298      0.00000
    300      13.3873      0.00000
    301      13.4299      0.00000
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    303      13.5765      0.00000
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    305      13.6428      0.00000
    306      13.8264      0.00000
    307      13.8326      0.00000
    308      13.9126      0.00000
    309      13.9569      0.00000
    310      13.9987      0.00000
    311      14.0130      0.00000
    312      14.0967      0.00000
    313      14.2088      0.00000
    314      14.2541      0.00000
    315      14.3066      0.00000
    316      14.3688      0.00000
    317      14.3937      0.00000
    318      14.3970      0.00000
    319      14.6252      0.00000
    320      14.6504      0.00000
    321      14.7381      0.00000
    322      14.8325      0.00000
    323      14.8931      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6752      1.00000
      2     -51.6748      1.00000
      3     -51.6748      1.00000
      4     -51.6736      1.00000
      5     -51.6736      1.00000
      6     -51.6732      1.00000
      7     -51.6230      1.00000
      8     -51.6227      1.00000
      9     -51.6227      1.00000
     10     -51.6206      1.00000
     11     -51.6205      1.00000
     12     -51.6204      1.00000
     13     -51.6203      1.00000
     14     -51.6203      1.00000
     15     -51.6202      1.00000
     16     -51.6184      1.00000
     17     -51.6164      1.00000
     18     -51.6164      1.00000
     19     -51.6156      1.00000
     20     -51.6119      1.00000
     21     -51.6119      1.00000
     22     -51.6100      1.00000
     23     -51.6092      1.00000
     24     -51.6092      1.00000
     25     -51.6010      1.00000
     26     -51.6010      1.00000
     27     -51.5996      1.00000
     28     -51.5893      1.00000
     29     -51.5891      1.00000
     30     -51.5891      1.00000
     31     -51.5882      1.00000
     32     -51.5882      1.00000
     33     -51.5880      1.00000
     34     -51.5767      1.00000
     35     -51.5767      1.00000
     36     -51.5749      1.00000
     37     -51.5612      1.00000
     38     -51.5607      1.00000
     39     -51.5607      1.00000
     40     -51.5570      1.00000
     41     -51.5569      1.00000
     42     -51.5569      1.00000
     43     -51.5293      1.00000
     44     -51.5293      1.00000
     45     -51.5293      1.00000
     46     -51.4537      1.00000
     47     -51.4537      1.00000
     48     -51.4537      1.00000
     49      -8.3691      1.00000
     50      -8.3289      1.00000
     51      -8.3237      1.00000
     52      -8.2815      1.00000
     53      -7.5975      1.00000
     54      -7.5495      1.00000
     55      -7.5277      1.00000
     56      -7.4548      1.00000
     57      -7.1158      1.00000
     58      -7.1027      1.00000
     59      -7.0623      1.00000
     60      -6.9114      1.00000
     61      -6.6723      1.00000
     62      -6.6570      1.00000
     63      -6.6175      1.00000
     64      -6.6031      1.00000
     65      -6.5830      1.00000
     66      -6.5644      1.00000
     67      -6.5341      1.00000
     68      -6.5251      1.00000
     69      -6.4713      1.00000
     70      -6.4247      1.00000
     71      -6.4202      1.00000
     72      -6.3739      1.00000
     73      -6.3526      1.00000
     74      -6.2837      1.00000
     75      -6.2586      1.00000
     76      -6.0455      1.00000
     77      -5.9515      1.00000
     78      -5.9200      1.00000
     79      -5.8889      1.00000
     80      -5.8472      1.00000
     81      -0.8177      1.00000
     82      -0.7351      1.00000
     83      -0.6815      1.00000
     84      -0.5569      1.00000
     85      -0.3439      1.00000
     86      -0.2970      1.00000
     87      -0.2313      1.00000
     88       0.2272      1.00000
     89       0.3050      1.00000
     90       0.3306      1.00000
     91       0.3627      1.00000
     92       0.4689      1.00000
     93       0.6287      1.00000
     94       0.6548      1.00000
     95       0.6836      1.00000
     96       0.7117      1.00000
     97       0.8222      1.00000
     98       0.9061      1.00000
     99       0.9184      1.00000
    100       0.9710      1.00000
    101       1.1327      1.00000
    102       1.1397      1.00000
    103       1.1444      1.00000
    104       1.1769      1.00000
    105       1.2135      1.00000
    106       1.2349      1.00000
    107       1.2638      1.00000
    108       1.2675      1.00000
    109       1.3236      1.00000
    110       1.3784      1.00000
    111       1.4487      1.00000
    112       1.5820      1.00000
    113       1.8726      1.00000
    114       1.9441      1.00000
    115       1.9712      1.00000
    116       1.9925      1.00000
    117       1.9967      1.00000
    118       2.0224      1.00000
    119       2.0824      1.00000
    120       2.1435      1.00000
    121       2.2864      1.00000
    122       2.2905      1.00000
    123       2.3231      1.00000
    124       2.4726      1.00000
    125       2.4908      1.00000
    126       2.5339      1.00000
    127       2.5515      1.00000
    128       2.5727      1.00000
    129       2.6192      1.00000
    130       2.6277      1.00000
    131       2.6840      1.00000
    132       2.7066      1.00000
    133       2.7133      1.00000
    134       2.7201      1.00000
    135       2.7348      1.00000
    136       2.7380      1.00000
    137       2.7726      1.00000
    138       2.7889      1.00000
    139       2.8017      1.00000
    140       2.8065      1.00000
    141       2.8213      1.00000
    142       2.8678      1.00000
    143       2.9051      1.00000
    144       2.9070      1.00000
    145       2.9362      1.00000
    146       3.0267      1.00000
    147       3.0537      1.00000
    148       3.0637      1.00000
    149       3.0861      1.00000
    150       3.1488      1.00000
    151       3.2077      1.00000
    152       3.2529      1.00000
    153       3.3166      1.00000
    154       3.4045      1.00000
    155       3.4352      1.00000
    156       3.6789      1.00000
    157       3.7421      1.00000
    158       3.8611      1.00000
    159       3.8662      1.00000
    160       3.9179      1.00000
    161       3.9327      1.00000
    162       4.0176      1.00000
    163       4.0873      1.00000
    164       4.1027      1.00000
    165       4.1398      1.00000
    166       4.1596      1.00000
    167       4.2023      1.00000
    168       4.2122      1.00000
    169       4.2852      1.00000
    170       4.3120      1.00000
    171       4.3838      1.00000
    172       4.3983      1.00000
    173       4.8546      1.00000
    174       4.8958      1.00000
    175       4.9235      1.00000
    176       4.9250      1.00000
    177       5.1985      1.00000
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    179       5.2342      1.00000
    180       5.2481      1.00000
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    182       5.3256      1.00000
    183       5.3705      1.00000
    184       5.4088      1.00000
    185       5.4364      1.00000
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    187       5.4600      1.00000
    188       5.4734      1.00000
    189       5.5454      1.00000
    190       5.5567      1.00000
    191       5.5787      1.00000
    192       5.6012      1.00000
    193       5.6089      1.00000
    194       5.6090      1.00000
    195       5.6436      1.00000
    196       5.6473      1.00000
    197       5.6531      1.00000
    198       5.6538      1.00000
    199       5.6635      1.00000
    200       5.6727      1.00000
    201       5.6758      1.00000
    202       5.6833      1.00000
    203       5.6963      1.00000
    204       5.7099      1.00000
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    206       5.7216      1.00000
    207       5.7271      1.00000
    208       5.7298      1.00000
    209       5.7797      1.00000
    210       5.8530      1.00000
    211       5.9014      1.00000
    212       5.9188      1.00000
    213       5.9272      1.00000
    214       5.9413      1.00000
    215       5.9464      1.00000
    216       5.9865      1.00000
    217       5.9944      1.00000
    218       5.9967      1.00000
    219       6.0337      1.00000
    220       6.0529      1.00000
    221       6.2172      1.00000
    222       6.2207      1.00000
    223       6.2785      1.00000
    224       6.3753      1.00000
    225       7.1250      0.30723
    226       7.1824      0.16763
    227       7.1979      0.08719
    228       7.2362     -0.03412
    229       7.2706     -0.00761
    230       7.2744     -0.00661
    231       7.3915     -0.02840
    232       7.4042     -0.02182
    233       7.4248     -0.01461
    234       7.4694     -0.00059
    235       7.4943     -0.00042
    236       7.5065     -0.00018
    237       7.5501      0.00000
    238       7.6017      0.00000
    239       7.6147      0.00000
    240       7.6205      0.00000
    241       7.6633      0.00000
    242       7.6705      0.00000
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    246       7.7430      0.00000
    247       7.7464      0.00000
    248       7.7702      0.00000
    249       7.8080      0.00000
    250       7.8731      0.00000
    251       7.8811      0.00000
    252       7.9929      0.00000
    253       8.0833      0.00000
    254       8.1277      0.00000
    255       8.2427      0.00000
    256       8.2735      0.00000
    257       9.6760      0.00000
    258      10.0149      0.00000
    259      10.0683      0.00000
    260      10.0882      0.00000
    261      10.1771      0.00000
    262      10.3540      0.00000
    263      10.4200      0.00000
    264      10.5562      0.00000
    265      10.5912      0.00000
    266      10.6300      0.00000
    267      10.7401      0.00000
    268      10.8640      0.00000
    269      10.9350      0.00000
    270      10.9377      0.00000
    271      11.0530      0.00000
    272      11.1401      0.00000
    273      11.1951      0.00000
    274      11.4315      0.00000
    275      11.4670      0.00000
    276      11.7870      0.00000
    277      11.9734      0.00000
    278      12.0435      0.00000
    279      12.0929      0.00000
    280      12.1872      0.00000
    281      12.3196      0.00000
    282      12.4347      0.00000
    283      12.4528      0.00000
    284      12.6136      0.00000
    285      12.7710      0.00000
    286      12.8056      0.00000
    287      12.8215      0.00000
    288      12.8723      0.00000
    289      12.8769      0.00000
    290      12.9984      0.00000
    291      13.0008      0.00000
    292      13.0993      0.00000
    293      13.1406      0.00000
    294      13.1680      0.00000
    295      13.2902      0.00000
    296      13.2991      0.00000
    297      13.3553      0.00000
    298      13.3885      0.00000
    299      13.4013      0.00000
    300      13.4432      0.00000
    301      13.4494      0.00000
    302      13.5500      0.00000
    303      13.5595      0.00000
    304      13.6035      0.00000
    305      13.6518      0.00000
    306      13.7130      0.00000
    307      13.7438      0.00000
    308      13.8226      0.00000
    309      13.8338      0.00000
    310      13.8533      0.00000
    311      13.9415      0.00000
    312      14.0280      0.00000
    313      14.2946      0.00000
    314      14.3381      0.00000
    315      14.4059      0.00000
    316      14.5537      0.00000
    317      14.5772      0.00000
    318      14.6101      0.00000
    319      14.8189      0.00000
    320      14.8928      0.00000
    321      14.9883      0.00000
    322      15.0299      0.00000
    323      15.0906      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6752      1.00000
      2     -51.6749      1.00000
      3     -51.6749      1.00000
      4     -51.6736      1.00000
      5     -51.6736      1.00000
      6     -51.6732      1.00000
      7     -51.6231      1.00000
      8     -51.6227      1.00000
      9     -51.6227      1.00000
     10     -51.6205      1.00000
     11     -51.6205      1.00000
     12     -51.6204      1.00000
     13     -51.6203      1.00000
     14     -51.6203      1.00000
     15     -51.6202      1.00000
     16     -51.6184      1.00000
     17     -51.6164      1.00000
     18     -51.6164      1.00000
     19     -51.6157      1.00000
     20     -51.6119      1.00000
     21     -51.6119      1.00000
     22     -51.6100      1.00000
     23     -51.6092      1.00000
     24     -51.6092      1.00000
     25     -51.6010      1.00000
     26     -51.6010      1.00000
     27     -51.5996      1.00000
     28     -51.5893      1.00000
     29     -51.5891      1.00000
     30     -51.5891      1.00000
     31     -51.5882      1.00000
     32     -51.5882      1.00000
     33     -51.5880      1.00000
     34     -51.5767      1.00000
     35     -51.5767      1.00000
     36     -51.5749      1.00000
     37     -51.5612      1.00000
     38     -51.5607      1.00000
     39     -51.5607      1.00000
     40     -51.5570      1.00000
     41     -51.5569      1.00000
     42     -51.5569      1.00000
     43     -51.5293      1.00000
     44     -51.5293      1.00000
     45     -51.5293      1.00000
     46     -51.4537      1.00000
     47     -51.4537      1.00000
     48     -51.4537      1.00000
     49      -8.2858      1.00000
     50      -8.2631      1.00000
     51      -8.2555      1.00000
     52      -8.2555      1.00000
     53      -7.8056      1.00000
     54      -7.7914      1.00000
     55      -7.7914      1.00000
     56      -7.5538      1.00000
     57      -6.8676      1.00000
     58      -6.8676      1.00000
     59      -6.7982      1.00000
     60      -6.7676      1.00000
     61      -6.6248      1.00000
     62      -6.6248      1.00000
     63      -6.5734      1.00000
     64      -6.5734      1.00000
     65      -6.5702      1.00000
     66      -6.5621      1.00000
     67      -6.5621      1.00000
     68      -6.5183      1.00000
     69      -6.4973      1.00000
     70      -6.4973      1.00000
     71      -6.4296      1.00000
     72      -6.4296      1.00000
     73      -6.3709      1.00000
     74      -6.3709      1.00000
     75      -6.3487      1.00000
     76      -6.0896      1.00000
     77      -5.9370      1.00000
     78      -5.9370      1.00000
     79      -5.9096      1.00000
     80      -5.8910      1.00000
     81      -0.7703      1.00000
     82      -0.6418      1.00000
     83      -0.6418      1.00000
     84      -0.4934      1.00000
     85      -0.4048      1.00000
     86      -0.4048      1.00000
     87      -0.2973      1.00000
     88       0.3703      1.00000
     89       0.3872      1.00000
     90       0.3872      1.00000
     91       0.4610      1.00000
     92       0.4846      1.00000
     93       0.4846      1.00000
     94       0.5161      1.00000
     95       0.5567      1.00000
     96       0.5567      1.00000
     97       0.9252      1.00000
     98       0.9434      1.00000
     99       0.9434      1.00000
    100       1.0018      1.00000
    101       1.0057      1.00000
    102       1.0057      1.00000
    103       1.0472      1.00000
    104       1.0472      1.00000
    105       1.1565      1.00000
    106       1.1565      1.00000
    107       1.3296      1.00000
    108       1.4495      1.00000
    109       1.6670      1.00000
    110       1.6670      1.00000
    111       1.7969      1.00000
    112       1.8519      1.00000
    113       1.8994      1.00000
    114       1.9021      1.00000
    115       1.9021      1.00000
    116       1.9199      1.00000
    117       1.9199      1.00000
    118       1.9965      1.00000
    119       1.9974      1.00000
    120       1.9974      1.00000
    121       2.3543      1.00000
    122       2.3543      1.00000
    123       2.3712      1.00000
    124       2.4124      1.00000
    125       2.4177      1.00000
    126       2.4177      1.00000
    127       2.5175      1.00000
    128       2.5182      1.00000
    129       2.5253      1.00000
    130       2.5253      1.00000
    131       2.5683      1.00000
    132       2.5683      1.00000
    133       2.6080      1.00000
    134       2.6080      1.00000
    135       2.6264      1.00000
    136       2.6273      1.00000
    137       2.6273      1.00000
    138       2.7166      1.00000
    139       2.7166      1.00000
    140       2.7412      1.00000
    141       2.7826      1.00000
    142       2.8656      1.00000
    143       2.9026      1.00000
    144       2.9026      1.00000
    145       2.9360      1.00000
    146       2.9360      1.00000
    147       3.0261      1.00000
    148       3.0261      1.00000
    149       3.0584      1.00000
    150       3.0584      1.00000
    151       3.0638      1.00000
    152       3.1196      1.00000
    153       3.4077      1.00000
    154       3.4077      1.00000
    155       3.4975      1.00000
    156       3.6155      1.00000
    157       3.7311      1.00000
    158       3.7311      1.00000
    159       3.7710      1.00000
    160       3.8205      1.00000
    161       3.8205      1.00000
    162       4.0659      1.00000
    163       4.0659      1.00000
    164       4.2331      1.00000
    165       4.4624      1.00000
    166       4.5695      1.00000
    167       4.5908      1.00000
    168       4.5908      1.00000
    169       4.8518      1.00000
    170       4.8625      1.00000
    171       4.8625      1.00000
    172       4.9369      1.00000
    173       4.9369      1.00000
    174       4.9717      1.00000
    175       4.9808      1.00000
    176       4.9808      1.00000
    177       5.1625      1.00000
    178       5.1625      1.00000
    179       5.1719      1.00000
    180       5.2136      1.00000
    181       5.2136      1.00000
    182       5.2236      1.00000
    183       5.2295      1.00000
    184       5.2295      1.00000
    185       5.3289      1.00000
    186       5.3289      1.00000
    187       5.3695      1.00000
    188       5.4313      1.00000
    189       5.5259      1.00000
    190       5.5324      1.00000
    191       5.5324      1.00000
    192       5.5532      1.00000
    193       5.5749      1.00000
    194       5.5749      1.00000
    195       5.6114      1.00000
    196       5.6264      1.00000
    197       5.6264      1.00000
    198       5.6372      1.00000
    199       5.6373      1.00000
    200       5.6373      1.00000
    201       5.6528      1.00000
    202       5.6617      1.00000
    203       5.6617      1.00000
    204       5.6776      1.00000
    205       5.7572      1.00000
    206       5.7572      1.00000
    207       5.7862      1.00000
    208       5.7862      1.00000
    209       5.7922      1.00000
    210       5.8700      1.00000
    211       5.9070      1.00000
    212       5.9238      1.00000
    213       5.9238      1.00000
    214       5.9422      1.00000
    215       5.9505      1.00000
    216       5.9505      1.00000
    217       5.9849      1.00000
    218       5.9849      1.00000
    219       6.0184      1.00000
    220       6.0184      1.00000
    221       6.0539      1.00000
    222       6.0539      1.00000
    223       6.0680      1.00000
    224       6.0975      1.00000
    225       7.1002      0.28669
    226       7.1249      0.20811
    227       7.1249      0.16709
    228       7.3260     -0.06788
    229       7.3689     -0.03775
    230       7.3701     -0.03535
    231       7.3701     -0.02342
    232       7.4054     -0.02308
    233       7.4054     -0.01534
    234       7.4808     -0.00067
    235       7.4808     -0.00047
    236       7.5202     -0.00023
    237       7.5202      0.00000
    238       7.5618      0.00000
    239       7.6003      0.00000
    240       7.6003      0.00000
    241       7.6038      0.00000
    242       7.7497      0.00000
    243       7.7497      0.00000
    244       7.7661      0.00000
    245       7.8644      0.00000
    246       7.9054      0.00000
    247       7.9054      0.00000
    248       7.9897      0.00000
    249       8.1399      0.00000
    250       8.1403      0.00000
    251       8.1403      0.00000
    252       8.1822      0.00000
    253       8.1822      0.00000
    254       8.3329      0.00000
    255       8.3551      0.00000
    256       8.3551      0.00000
    257       9.1450      0.00000
    258       9.6094      0.00000
    259       9.6094      0.00000
    260       9.6150      0.00000
    261       9.9032      0.00000
    262      10.2569      0.00000
    263      10.2569      0.00000
    264      10.2836      0.00000
    265      10.2929      0.00000
    266      10.3174      0.00000
    267      10.3174      0.00000
    268      10.6594      0.00000
    269      10.6594      0.00000
    270      10.9561      0.00000
    271      10.9561      0.00000
    272      11.0720      0.00000
    273      11.4595      0.00000
    274      11.4595      0.00000
    275      11.4887      0.00000
    276      11.7357      0.00000
    277      11.7357      0.00000
    278      11.8130      0.00000
    279      11.8131      0.00000
    280      11.9676      0.00000
    281      11.9767      0.00000
    282      11.9767      0.00000
    283      12.0711      0.00000
    284      12.0711      0.00000
    285      12.1702      0.00000
    286      12.4456      0.00000
    287      12.4504      0.00000
    288      12.4504      0.00000
    289      12.7106      0.00000
    290      12.8396      0.00000
    291      12.8396      0.00000
    292      13.3679      0.00000
    293      13.3679      0.00000
    294      13.4320      0.00000
    295      13.5207      0.00000
    296      13.5336      0.00000
    297      13.5336      0.00000
    298      13.5552      0.00000
    299      13.6486      0.00000
    300      13.6486      0.00000
    301      13.6708      0.00000
    302      13.8551      0.00000
    303      13.8551      0.00000
    304      13.9028      0.00000
    305      13.9028      0.00000
    306      14.0991      0.00000
    307      14.2457      0.00000
    308      14.2457      0.00000
    309      14.5489      0.00000
    310      14.5489      0.00000
    311      14.6496      0.00000
    312      14.6619      0.00000
    313      14.7095      0.00000
    314      14.7095      0.00000
    315      14.8081      0.00000
    316      14.8448      0.00000
    317      14.8448      0.00000
    318      14.8507      0.00000
    319      15.0586      0.00000
    320      15.0586      0.00000
    321      15.0676      0.00000
    322      15.1018      0.00000
    323      15.1753      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6753      1.00000
      2     -51.6748      1.00000
      3     -51.6748      1.00000
      4     -51.6736      1.00000
      5     -51.6736      1.00000
      6     -51.6732      1.00000
      7     -51.6231      1.00000
      8     -51.6227      1.00000
      9     -51.6227      1.00000
     10     -51.6205      1.00000
     11     -51.6205      1.00000
     12     -51.6204      1.00000
     13     -51.6203      1.00000
     14     -51.6203      1.00000
     15     -51.6202      1.00000
     16     -51.6184      1.00000
     17     -51.6164      1.00000
     18     -51.6164      1.00000
     19     -51.6157      1.00000
     20     -51.6119      1.00000
     21     -51.6119      1.00000
     22     -51.6100      1.00000
     23     -51.6092      1.00000
     24     -51.6092      1.00000
     25     -51.6010      1.00000
     26     -51.6010      1.00000
     27     -51.5996      1.00000
     28     -51.5893      1.00000
     29     -51.5891      1.00000
     30     -51.5891      1.00000
     31     -51.5882      1.00000
     32     -51.5882      1.00000
     33     -51.5880      1.00000
     34     -51.5767      1.00000
     35     -51.5767      1.00000
     36     -51.5749      1.00000
     37     -51.5612      1.00000
     38     -51.5607      1.00000
     39     -51.5607      1.00000
     40     -51.5569      1.00000
     41     -51.5569      1.00000
     42     -51.5569      1.00000
     43     -51.5293      1.00000
     44     -51.5293      1.00000
     45     -51.5293      1.00000
     46     -51.4537      1.00000
     47     -51.4537      1.00000
     48     -51.4537      1.00000
     49      -8.7868      1.00000
     50      -7.9520      1.00000
     51      -7.9190      1.00000
     52      -7.9190      1.00000
     53      -7.8895      1.00000
     54      -7.8895      1.00000
     55      -7.8334      1.00000
     56      -7.1985      1.00000
     57      -6.9608      1.00000
     58      -6.9608      1.00000
     59      -6.9026      1.00000
     60      -6.8559      1.00000
     61      -6.8559      1.00000
     62      -6.7865      1.00000
     63      -6.7865      1.00000
     64      -6.7455      1.00000
     65      -6.7216      1.00000
     66      -6.7216      1.00000
     67      -6.5642      1.00000
     68      -6.5141      1.00000
     69      -6.5141      1.00000
     70      -6.4425      1.00000
     71      -6.3484      1.00000
     72      -6.3484      1.00000
     73      -6.2089      1.00000
     74      -6.2089      1.00000
     75      -6.1757      1.00000
     76      -6.0825      1.00000
     77      -6.0475      1.00000
     78      -5.8447      1.00000
     79      -5.8447      1.00000
     80      -5.7922      1.00000
     81      -1.5944      1.00000
     82      -0.7960      1.00000
     83      -0.3198      1.00000
     84      -0.2394      1.00000
     85      -0.2394      1.00000
     86       0.0113      1.00000
     87       0.0113      1.00000
     88       0.0500      1.00000
     89       0.1443      1.00000
     90       0.1443      1.00000
     91       0.3992      1.00000
     92       0.3992      1.00000
     93       0.4712      1.00000
     94       0.5826      1.00000
     95       0.5826      1.00000
     96       0.7538      1.00000
     97       0.9743      1.00000
     98       0.9743      1.00000
     99       1.0332      1.00000
    100       1.0332      1.00000
    101       1.0444      1.00000
    102       1.1290      1.00000
    103       1.1666      1.00000
    104       1.1666      1.00000
    105       1.4079      1.00000
    106       1.7348      1.00000
    107       1.7348      1.00000
    108       1.8050      1.00000
    109       1.8050      1.00000
    110       1.8208      1.00000
    111       1.8424      1.00000
    112       1.9248      1.00000
    113       1.9248      1.00000
    114       1.9423      1.00000
    115       1.9423      1.00000
    116       1.9545      1.00000
    117       1.9721      1.00000
    118       1.9788      1.00000
    119       1.9788      1.00000
    120       2.0486      1.00000
    121       2.0662      1.00000
    122       2.0662      1.00000
    123       2.0822      1.00000
    124       2.0822      1.00000
    125       2.0881      1.00000
    126       2.1888      1.00000
    127       2.2129      1.00000
    128       2.2804      1.00000
    129       2.2804      1.00000
    130       2.3493      1.00000
    131       2.3493      1.00000
    132       2.4860      1.00000
    133       2.4860      1.00000
    134       2.5268      1.00000
    135       2.5268      1.00000
    136       2.7317      1.00000
    137       2.8679      1.00000
    138       2.8833      1.00000
    139       2.8833      1.00000
    140       2.9205      1.00000
    141       2.9644      1.00000
    142       2.9644      1.00000
    143       2.9969      1.00000
    144       3.0180      1.00000
    145       3.0180      1.00000
    146       3.0242      1.00000
    147       3.0582      1.00000
    148       3.0582      1.00000
    149       3.0797      1.00000
    150       3.0797      1.00000
    151       3.2072      1.00000
    152       3.2274      1.00000
    153       3.2450      1.00000
    154       3.2450      1.00000
    155       3.4576      1.00000
    156       3.4576      1.00000
    157       3.5958      1.00000
    158       3.6221      1.00000
    159       3.8694      1.00000
    160       3.9566      1.00000
    161       3.9566      1.00000
    162       4.0872      1.00000
    163       4.0872      1.00000
    164       4.1784      1.00000
    165       4.2066      1.00000
    166       4.2167      1.00000
    167       4.2167      1.00000
    168       4.4606      1.00000
    169       4.4744      1.00000
    170       4.4744      1.00000
    171       4.7010      1.00000
    172       4.7268      1.00000
    173       4.7268      1.00000
    174       4.7977      1.00000
    175       4.7977      1.00000
    176       4.8614      1.00000
    177       5.1159      1.00000
    178       5.1159      1.00000
    179       5.1558      1.00000
    180       5.1558      1.00000
    181       5.2144      1.00000
    182       5.3033      1.00000
    183       5.3033      1.00000
    184       5.3161      1.00000
    185       5.3449      1.00000
    186       5.5572      1.00000
    187       5.5878      1.00000
    188       5.5878      1.00000
    189       5.6183      1.00000
    190       5.6247      1.00000
    191       5.6247      1.00000
    192       5.6346      1.00000
    193       5.6406      1.00000
    194       5.6473      1.00000
    195       5.6473      1.00000
    196       5.6622      1.00000
    197       5.6622      1.00000
    198       5.6623      1.00000
    199       5.6666      1.00000
    200       5.6666      1.00000
    201       5.7039      1.00000
    202       5.7039      1.00000
    203       5.7050      1.00000
    204       5.7476      1.00000
    205       5.7476      1.00000
    206       5.7736      1.00000
    207       5.7863      1.00000
    208       5.8064      1.00000
    209       5.8064      1.00000
    210       5.8861      1.00000
    211       5.8861      1.00000
    212       5.9509      1.00000
    213       5.9993      1.00000
    214       5.9993      1.00000
    215       6.0697      1.00000
    216       6.1284      1.00000
    217       6.1284      1.00000
    218       6.1575      1.00000
    219       6.2613      1.00000
    220       6.2613      1.00000
    221       6.2751      1.00000
    222       6.3687      1.00000
    223       6.3706      1.00000
    224       6.3706      1.00000
    225       6.5483      1.18192
    226       6.5684      1.18918
    227       6.5998      1.20519
    228       6.5998      1.20840
    229       6.6298      0.84569
    230       6.6298      0.81689
    231       6.6883      0.58736
    232       6.7618      0.37089
    233       6.7618      0.29614
    234       6.9675      0.00381
    235       6.9675      0.00304
    236       6.9755      0.00126
    237       7.9790      0.00000
    238       7.9790      0.00000
    239       7.9885      0.00000
    240       8.0116      0.00000
    241       8.0116      0.00000
    242       8.0736      0.00000
    243       8.1060      0.00000
    244       8.1147      0.00000
    245       8.1147      0.00000
    246       8.1152      0.00000
    247       8.1773      0.00000
    248       8.1773      0.00000
    249       8.2184      0.00000
    250       8.2184      0.00000
    251       8.2337      0.00000
    252       8.4107      0.00000
    253       8.4107      0.00000
    254       8.4597      0.00000
    255       8.4597      0.00000
    256       8.4801      0.00000
    257       8.6942      0.00000
    258       8.9207      0.00000
    259       9.2383      0.00000
    260       9.2383      0.00000
    261       9.7678      0.00000
    262      10.6886      0.00000
    263      10.8598      0.00000
    264      10.8598      0.00000
    265      10.8991      0.00000
    266      11.0594      0.00000
    267      11.0594      0.00000
    268      11.2357      0.00000
    269      11.2357      0.00000
    270      11.3520      0.00000
    271      11.4509      0.00000
    272      11.4509      0.00000
    273      11.6988      0.00000
    274      11.6988      0.00000
    275      11.7596      0.00000
    276      11.9100      0.00000
    277      12.0114      0.00000
    278      12.1117      0.00000
    279      12.1117      0.00000
    280      12.3853      0.00000
    281      12.4050      0.00000
    282      12.4050      0.00000
    283      12.5173      0.00000
    284      12.6199      0.00000
    285      12.6199      0.00000
    286      12.7088      0.00000
    287      12.8104      0.00000
    288      12.8104      0.00000
    289      12.8787      0.00000
    290      12.9781      0.00000
    291      12.9781      0.00000
    292      13.0155      0.00000
    293      13.0155      0.00000
    294      13.0496      0.00000
    295      13.0795      0.00000
    296      13.0820      0.00000
    297      13.0820      0.00000
    298      13.1601      0.00000
    299      13.1601      0.00000
    300      13.2848      0.00000
    301      13.2848      0.00000
    302      13.3656      0.00000
    303      13.6024      0.00000
    304      13.6024      0.00000
    305      13.6584      0.00000
    306      13.7395      0.00000
    307      13.9122      0.00000
    308      13.9122      0.00000
    309      13.9740      0.00000
    310      13.9740      0.00000
    311      14.6698      0.00000
    312      14.6698      0.00000
    313      14.7367      0.00000
    314      14.7367      0.00000
    315      14.8399      0.00000
    316      14.8942      0.00000
    317      14.9192      0.00000
    318      14.9206      0.00000
    319      14.9206      0.00000
    320      15.0372      0.00000
    321      15.1934      0.00000
    322      15.2277      0.00000
    323      15.2277      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6753      1.00000
      2     -51.6748      1.00000
      3     -51.6748      1.00000
      4     -51.6736      1.00000
      5     -51.6736      1.00000
      6     -51.6732      1.00000
      7     -51.6230      1.00000
      8     -51.6227      1.00000
      9     -51.6227      1.00000
     10     -51.6206      1.00000
     11     -51.6205      1.00000
     12     -51.6204      1.00000
     13     -51.6203      1.00000
     14     -51.6203      1.00000
     15     -51.6202      1.00000
     16     -51.6184      1.00000
     17     -51.6164      1.00000
     18     -51.6164      1.00000
     19     -51.6156      1.00000
     20     -51.6119      1.00000
     21     -51.6119      1.00000
     22     -51.6100      1.00000
     23     -51.6092      1.00000
     24     -51.6092      1.00000
     25     -51.6010      1.00000
     26     -51.6010      1.00000
     27     -51.5996      1.00000
     28     -51.5893      1.00000
     29     -51.5891      1.00000
     30     -51.5891      1.00000
     31     -51.5882      1.00000
     32     -51.5882      1.00000
     33     -51.5880      1.00000
     34     -51.5767      1.00000
     35     -51.5767      1.00000
     36     -51.5749      1.00000
     37     -51.5612      1.00000
     38     -51.5607      1.00000
     39     -51.5607      1.00000
     40     -51.5569      1.00000
     41     -51.5569      1.00000
     42     -51.5569      1.00000
     43     -51.5293      1.00000
     44     -51.5293      1.00000
     45     -51.5293      1.00000
     46     -51.4537      1.00000
     47     -51.4537      1.00000
     48     -51.4537      1.00000
     49      -8.5623      1.00000
     50      -8.5146      1.00000
     51      -7.8949      1.00000
     52      -7.8857      1.00000
     53      -7.8574      1.00000
     54      -7.8526      1.00000
     55      -7.3776      1.00000
     56      -7.3033      1.00000
     57      -7.1747      1.00000
     58      -7.0966      1.00000
     59      -7.0781      1.00000
     60      -6.9459      1.00000
     61      -6.7514      1.00000
     62      -6.7261      1.00000
     63      -6.6899      1.00000
     64      -6.6493      1.00000
     65      -6.6359      1.00000
     66      -6.6038      1.00000
     67      -6.5624      1.00000
     68      -6.4718      1.00000
     69      -6.4526      1.00000
     70      -6.3842      1.00000
     71      -6.3452      1.00000
     72      -6.3435      1.00000
     73      -6.2999      1.00000
     74      -6.2974      1.00000
     75      -6.2585      1.00000
     76      -6.0514      1.00000
     77      -5.9427      1.00000
     78      -5.9148      1.00000
     79      -5.8646      1.00000
     80      -5.8355      1.00000
     81      -1.0617      1.00000
     82      -1.0099      1.00000
     83      -0.5556      1.00000
     84      -0.3994      1.00000
     85      -0.0078      1.00000
     86       0.0131      1.00000
     87       0.0991      1.00000
     88       0.1718      1.00000
     89       0.2025      1.00000
     90       0.2099      1.00000
     91       0.2471      1.00000
     92       0.2573      1.00000
     93       0.3046      1.00000
     94       0.3187      1.00000
     95       0.5127      1.00000
     96       0.5921      1.00000
     97       0.6058      1.00000
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    215       6.0047      1.00000
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    220       6.1914      1.00000
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    224       6.3771      1.00000
    225       6.7605      1.04429
    226       6.7742      0.95861
    227       6.8175      0.87472
    228       6.9315      0.48672
    229       7.1459      0.05318
    230       7.1606      0.04524
    231       7.1803      0.02902
    232       7.2224      0.00803
    233       7.3064     -0.00279
    234       7.3197     -0.00020
    235       7.3816     -0.00025
    236       7.3886     -0.00010
    237       7.4535      0.00000
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    256       8.4102      0.00000
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    258       9.6263      0.00000
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    260      10.0393      0.00000
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    262      10.3133      0.00000
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    264      10.4603      0.00000
    265      10.4799      0.00000
    266      10.6840      0.00000
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    268      11.2041      0.00000
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    270      11.2901      0.00000
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    280      12.2294      0.00000
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    283      12.6573      0.00000
    284      12.7680      0.00000
    285      12.8103      0.00000
    286      12.8250      0.00000
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    292      13.0159      0.00000
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    300      13.3873      0.00000
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    311      14.0130      0.00000
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    320      14.6504      0.00000
    321      14.7381      0.00000
    322      14.8325      0.00000
    323      14.8931      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6752      1.00000
      2     -51.6748      1.00000
      3     -51.6748      1.00000
      4     -51.6736      1.00000
      5     -51.6736      1.00000
      6     -51.6732      1.00000
      7     -51.6230      1.00000
      8     -51.6227      1.00000
      9     -51.6227      1.00000
     10     -51.6206      1.00000
     11     -51.6205      1.00000
     12     -51.6204      1.00000
     13     -51.6203      1.00000
     14     -51.6203      1.00000
     15     -51.6202      1.00000
     16     -51.6184      1.00000
     17     -51.6164      1.00000
     18     -51.6164      1.00000
     19     -51.6156      1.00000
     20     -51.6119      1.00000
     21     -51.6119      1.00000
     22     -51.6100      1.00000
     23     -51.6092      1.00000
     24     -51.6092      1.00000
     25     -51.6010      1.00000
     26     -51.6010      1.00000
     27     -51.5996      1.00000
     28     -51.5893      1.00000
     29     -51.5891      1.00000
     30     -51.5891      1.00000
     31     -51.5882      1.00000
     32     -51.5882      1.00000
     33     -51.5880      1.00000
     34     -51.5767      1.00000
     35     -51.5767      1.00000
     36     -51.5749      1.00000
     37     -51.5612      1.00000
     38     -51.5607      1.00000
     39     -51.5607      1.00000
     40     -51.5570      1.00000
     41     -51.5569      1.00000
     42     -51.5569      1.00000
     43     -51.5293      1.00000
     44     -51.5293      1.00000
     45     -51.5293      1.00000
     46     -51.4537      1.00000
     47     -51.4537      1.00000
     48     -51.4537      1.00000
     49      -8.3691      1.00000
     50      -8.3289      1.00000
     51      -8.3237      1.00000
     52      -8.2815      1.00000
     53      -7.5975      1.00000
     54      -7.5495      1.00000
     55      -7.5277      1.00000
     56      -7.4548      1.00000
     57      -7.1158      1.00000
     58      -7.1027      1.00000
     59      -7.0623      1.00000
     60      -6.9114      1.00000
     61      -6.6723      1.00000
     62      -6.6570      1.00000
     63      -6.6175      1.00000
     64      -6.6031      1.00000
     65      -6.5830      1.00000
     66      -6.5644      1.00000
     67      -6.5341      1.00000
     68      -6.5251      1.00000
     69      -6.4713      1.00000
     70      -6.4247      1.00000
     71      -6.4202      1.00000
     72      -6.3739      1.00000
     73      -6.3526      1.00000
     74      -6.2837      1.00000
     75      -6.2586      1.00000
     76      -6.0455      1.00000
     77      -5.9515      1.00000
     78      -5.9200      1.00000
     79      -5.8889      1.00000
     80      -5.8472      1.00000
     81      -0.8177      1.00000
     82      -0.7351      1.00000
     83      -0.6815      1.00000
     84      -0.5569      1.00000
     85      -0.3439      1.00000
     86      -0.2970      1.00000
     87      -0.2313      1.00000
     88       0.2272      1.00000
     89       0.3050      1.00000
     90       0.3306      1.00000
     91       0.3627      1.00000
     92       0.4689      1.00000
     93       0.6287      1.00000
     94       0.6548      1.00000
     95       0.6836      1.00000
     96       0.7117      1.00000
     97       0.8222      1.00000
     98       0.9061      1.00000
     99       0.9184      1.00000
    100       0.9710      1.00000
    101       1.1327      1.00000
    102       1.1397      1.00000
    103       1.1444      1.00000
    104       1.1769      1.00000
    105       1.2135      1.00000
    106       1.2349      1.00000
    107       1.2638      1.00000
    108       1.2675      1.00000
    109       1.3236      1.00000
    110       1.3784      1.00000
    111       1.4487      1.00000
    112       1.5820      1.00000
    113       1.8726      1.00000
    114       1.9441      1.00000
    115       1.9712      1.00000
    116       1.9925      1.00000
    117       1.9967      1.00000
    118       2.0224      1.00000
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    120       2.1435      1.00000
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    124       2.4726      1.00000
    125       2.4908      1.00000
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    127       2.5515      1.00000
    128       2.5727      1.00000
    129       2.6192      1.00000
    130       2.6277      1.00000
    131       2.6840      1.00000
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    133       2.7133      1.00000
    134       2.7201      1.00000
    135       2.7348      1.00000
    136       2.7380      1.00000
    137       2.7726      1.00000
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    139       2.8017      1.00000
    140       2.8065      1.00000
    141       2.8213      1.00000
    142       2.8678      1.00000
    143       2.9051      1.00000
    144       2.9070      1.00000
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    146       3.0267      1.00000
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    148       3.0637      1.00000
    149       3.0861      1.00000
    150       3.1488      1.00000
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    152       3.2529      1.00000
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    161       3.9327      1.00000
    162       4.0176      1.00000
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    167       4.2023      1.00000
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    170       4.3120      1.00000
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    174       4.8958      1.00000
    175       4.9235      1.00000
    176       4.9250      1.00000
    177       5.1985      1.00000
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    180       5.2481      1.00000
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    182       5.3256      1.00000
    183       5.3705      1.00000
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    188       5.4734      1.00000
    189       5.5454      1.00000
    190       5.5567      1.00000
    191       5.5787      1.00000
    192       5.6012      1.00000
    193       5.6089      1.00000
    194       5.6090      1.00000
    195       5.6436      1.00000
    196       5.6473      1.00000
    197       5.6531      1.00000
    198       5.6538      1.00000
    199       5.6635      1.00000
    200       5.6727      1.00000
    201       5.6758      1.00000
    202       5.6833      1.00000
    203       5.6963      1.00000
    204       5.7099      1.00000
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    206       5.7216      1.00000
    207       5.7271      1.00000
    208       5.7298      1.00000
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    210       5.8530      1.00000
    211       5.9014      1.00000
    212       5.9188      1.00000
    213       5.9272      1.00000
    214       5.9413      1.00000
    215       5.9464      1.00000
    216       5.9865      1.00000
    217       5.9944      1.00000
    218       5.9967      1.00000
    219       6.0337      1.00000
    220       6.0529      1.00000
    221       6.2172      1.00000
    222       6.2207      1.00000
    223       6.2785      1.00000
    224       6.3753      1.00000
    225       7.1250      0.30723
    226       7.1824      0.16763
    227       7.1979      0.08719
    228       7.2362     -0.03412
    229       7.2706     -0.00761
    230       7.2744     -0.00661
    231       7.3915     -0.02840
    232       7.4042     -0.02182
    233       7.4248     -0.01461
    234       7.4694     -0.00059
    235       7.4943     -0.00042
    236       7.5065     -0.00018
    237       7.5501      0.00000
    238       7.6017      0.00000
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    246       7.7430      0.00000
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    250       7.8731      0.00000
    251       7.8811      0.00000
    252       7.9929      0.00000
    253       8.0833      0.00000
    254       8.1277      0.00000
    255       8.2427      0.00000
    256       8.2735      0.00000
    257       9.6760      0.00000
    258      10.0149      0.00000
    259      10.0683      0.00000
    260      10.0882      0.00000
    261      10.1771      0.00000
    262      10.3540      0.00000
    263      10.4200      0.00000
    264      10.5562      0.00000
    265      10.5912      0.00000
    266      10.6300      0.00000
    267      10.7401      0.00000
    268      10.8640      0.00000
    269      10.9350      0.00000
    270      10.9377      0.00000
    271      11.0530      0.00000
    272      11.1401      0.00000
    273      11.1951      0.00000
    274      11.4315      0.00000
    275      11.4670      0.00000
    276      11.7870      0.00000
    277      11.9734      0.00000
    278      12.0435      0.00000
    279      12.0929      0.00000
    280      12.1872      0.00000
    281      12.3196      0.00000
    282      12.4347      0.00000
    283      12.4528      0.00000
    284      12.6136      0.00000
    285      12.7710      0.00000
    286      12.8056      0.00000
    287      12.8215      0.00000
    288      12.8723      0.00000
    289      12.8769      0.00000
    290      12.9984      0.00000
    291      13.0008      0.00000
    292      13.0993      0.00000
    293      13.1406      0.00000
    294      13.1680      0.00000
    295      13.2902      0.00000
    296      13.2991      0.00000
    297      13.3553      0.00000
    298      13.3885      0.00000
    299      13.4013      0.00000
    300      13.4432      0.00000
    301      13.4494      0.00000
    302      13.5500      0.00000
    303      13.5595      0.00000
    304      13.6035      0.00000
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    306      13.7130      0.00000
    307      13.7438      0.00000
    308      13.8226      0.00000
    309      13.8338      0.00000
    310      13.8533      0.00000
    311      13.9415      0.00000
    312      14.0280      0.00000
    313      14.2946      0.00000
    314      14.3381      0.00000
    315      14.4059      0.00000
    316      14.5537      0.00000
    317      14.5772      0.00000
    318      14.6101      0.00000
    319      14.8189      0.00000
    320      14.8928      0.00000
    321      14.9883      0.00000
    322      15.0299      0.00000
    323      15.0906      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6752      1.00000
      2     -51.6749      1.00000
      3     -51.6749      1.00000
      4     -51.6736      1.00000
      5     -51.6736      1.00000
      6     -51.6732      1.00000
      7     -51.6231      1.00000
      8     -51.6227      1.00000
      9     -51.6227      1.00000
     10     -51.6205      1.00000
     11     -51.6205      1.00000
     12     -51.6204      1.00000
     13     -51.6203      1.00000
     14     -51.6203      1.00000
     15     -51.6202      1.00000
     16     -51.6184      1.00000
     17     -51.6164      1.00000
     18     -51.6164      1.00000
     19     -51.6157      1.00000
     20     -51.6119      1.00000
     21     -51.6119      1.00000
     22     -51.6100      1.00000
     23     -51.6092      1.00000
     24     -51.6092      1.00000
     25     -51.6010      1.00000
     26     -51.6010      1.00000
     27     -51.5996      1.00000
     28     -51.5893      1.00000
     29     -51.5891      1.00000
     30     -51.5891      1.00000
     31     -51.5882      1.00000
     32     -51.5882      1.00000
     33     -51.5880      1.00000
     34     -51.5767      1.00000
     35     -51.5767      1.00000
     36     -51.5749      1.00000
     37     -51.5612      1.00000
     38     -51.5607      1.00000
     39     -51.5607      1.00000
     40     -51.5570      1.00000
     41     -51.5569      1.00000
     42     -51.5569      1.00000
     43     -51.5293      1.00000
     44     -51.5293      1.00000
     45     -51.5293      1.00000
     46     -51.4537      1.00000
     47     -51.4537      1.00000
     48     -51.4537      1.00000
     49      -8.2858      1.00000
     50      -8.2631      1.00000
     51      -8.2555      1.00000
     52      -8.2555      1.00000
     53      -7.8056      1.00000
     54      -7.7914      1.00000
     55      -7.7914      1.00000
     56      -7.5538      1.00000
     57      -6.8676      1.00000
     58      -6.8676      1.00000
     59      -6.7982      1.00000
     60      -6.7676      1.00000
     61      -6.6248      1.00000
     62      -6.6248      1.00000
     63      -6.5734      1.00000
     64      -6.5734      1.00000
     65      -6.5702      1.00000
     66      -6.5621      1.00000
     67      -6.5621      1.00000
     68      -6.5183      1.00000
     69      -6.4973      1.00000
     70      -6.4973      1.00000
     71      -6.4296      1.00000
     72      -6.4296      1.00000
     73      -6.3709      1.00000
     74      -6.3709      1.00000
     75      -6.3487      1.00000
     76      -6.0896      1.00000
     77      -5.9370      1.00000
     78      -5.9370      1.00000
     79      -5.9096      1.00000
     80      -5.8910      1.00000
     81      -0.7703      1.00000
     82      -0.6418      1.00000
     83      -0.6418      1.00000
     84      -0.4934      1.00000
     85      -0.4048      1.00000
     86      -0.4048      1.00000
     87      -0.2973      1.00000
     88       0.3703      1.00000
     89       0.3872      1.00000
     90       0.3872      1.00000
     91       0.4610      1.00000
     92       0.4846      1.00000
     93       0.4846      1.00000
     94       0.5161      1.00000
     95       0.5567      1.00000
     96       0.5567      1.00000
     97       0.9252      1.00000
     98       0.9434      1.00000
     99       0.9434      1.00000
    100       1.0018      1.00000
    101       1.0057      1.00000
    102       1.0057      1.00000
    103       1.0472      1.00000
    104       1.0472      1.00000
    105       1.1565      1.00000
    106       1.1565      1.00000
    107       1.3296      1.00000
    108       1.4495      1.00000
    109       1.6670      1.00000
    110       1.6670      1.00000
    111       1.7969      1.00000
    112       1.8519      1.00000
    113       1.8994      1.00000
    114       1.9021      1.00000
    115       1.9021      1.00000
    116       1.9199      1.00000
    117       1.9199      1.00000
    118       1.9965      1.00000
    119       1.9974      1.00000
    120       1.9974      1.00000
    121       2.3543      1.00000
    122       2.3543      1.00000
    123       2.3712      1.00000
    124       2.4124      1.00000
    125       2.4177      1.00000
    126       2.4177      1.00000
    127       2.5175      1.00000
    128       2.5182      1.00000
    129       2.5253      1.00000
    130       2.5253      1.00000
    131       2.5683      1.00000
    132       2.5683      1.00000
    133       2.6080      1.00000
    134       2.6080      1.00000
    135       2.6264      1.00000
    136       2.6273      1.00000
    137       2.6273      1.00000
    138       2.7166      1.00000
    139       2.7166      1.00000
    140       2.7412      1.00000
    141       2.7826      1.00000
    142       2.8656      1.00000
    143       2.9026      1.00000
    144       2.9026      1.00000
    145       2.9360      1.00000
    146       2.9360      1.00000
    147       3.0261      1.00000
    148       3.0261      1.00000
    149       3.0584      1.00000
    150       3.0584      1.00000
    151       3.0638      1.00000
    152       3.1196      1.00000
    153       3.4077      1.00000
    154       3.4077      1.00000
    155       3.4975      1.00000
    156       3.6155      1.00000
    157       3.7311      1.00000
    158       3.7311      1.00000
    159       3.7710      1.00000
    160       3.8205      1.00000
    161       3.8205      1.00000
    162       4.0659      1.00000
    163       4.0659      1.00000
    164       4.2331      1.00000
    165       4.4624      1.00000
    166       4.5695      1.00000
    167       4.5908      1.00000
    168       4.5908      1.00000
    169       4.8518      1.00000
    170       4.8625      1.00000
    171       4.8625      1.00000
    172       4.9369      1.00000
    173       4.9369      1.00000
    174       4.9717      1.00000
    175       4.9808      1.00000
    176       4.9808      1.00000
    177       5.1625      1.00000
    178       5.1625      1.00000
    179       5.1719      1.00000
    180       5.2136      1.00000
    181       5.2136      1.00000
    182       5.2236      1.00000
    183       5.2295      1.00000
    184       5.2295      1.00000
    185       5.3289      1.00000
    186       5.3289      1.00000
    187       5.3695      1.00000
    188       5.4313      1.00000
    189       5.5259      1.00000
    190       5.5324      1.00000
    191       5.5324      1.00000
    192       5.5532      1.00000
    193       5.5749      1.00000
    194       5.5749      1.00000
    195       5.6114      1.00000
    196       5.6264      1.00000
    197       5.6264      1.00000
    198       5.6372      1.00000
    199       5.6373      1.00000
    200       5.6373      1.00000
    201       5.6528      1.00000
    202       5.6617      1.00000
    203       5.6617      1.00000
    204       5.6776      1.00000
    205       5.7572      1.00000
    206       5.7572      1.00000
    207       5.7862      1.00000
    208       5.7862      1.00000
    209       5.7922      1.00000
    210       5.8700      1.00000
    211       5.9070      1.00000
    212       5.9238      1.00000
    213       5.9238      1.00000
    214       5.9422      1.00000
    215       5.9505      1.00000
    216       5.9505      1.00000
    217       5.9849      1.00000
    218       5.9849      1.00000
    219       6.0184      1.00000
    220       6.0184      1.00000
    221       6.0539      1.00000
    222       6.0539      1.00000
    223       6.0680      1.00000
    224       6.0975      1.00000
    225       7.1002      0.28669
    226       7.1249      0.20811
    227       7.1249      0.16709
    228       7.3260     -0.06788
    229       7.3689     -0.03775
    230       7.3701     -0.03535
    231       7.3701     -0.02342
    232       7.4054     -0.02308
    233       7.4054     -0.01534
    234       7.4808     -0.00067
    235       7.4808     -0.00047
    236       7.5202     -0.00023
    237       7.5202      0.00000
    238       7.5618      0.00000
    239       7.6003      0.00000
    240       7.6003      0.00000
    241       7.6038      0.00000
    242       7.7497      0.00000
    243       7.7497      0.00000
    244       7.7661      0.00000
    245       7.8644      0.00000
    246       7.9054      0.00000
    247       7.9054      0.00000
    248       7.9897      0.00000
    249       8.1399      0.00000
    250       8.1403      0.00000
    251       8.1403      0.00000
    252       8.1822      0.00000
    253       8.1822      0.00000
    254       8.3329      0.00000
    255       8.3551      0.00000
    256       8.3551      0.00000
    257       9.1450      0.00000
    258       9.6094      0.00000
    259       9.6094      0.00000
    260       9.6150      0.00000
    261       9.9032      0.00000
    262      10.2569      0.00000
    263      10.2569      0.00000
    264      10.2836      0.00000
    265      10.2929      0.00000
    266      10.3174      0.00000
    267      10.3174      0.00000
    268      10.6594      0.00000
    269      10.6594      0.00000
    270      10.9561      0.00000
    271      10.9561      0.00000
    272      11.0720      0.00000
    273      11.4595      0.00000
    274      11.4595      0.00000
    275      11.4887      0.00000
    276      11.7357      0.00000
    277      11.7357      0.00000
    278      11.8130      0.00000
    279      11.8131      0.00000
    280      11.9676      0.00000
    281      11.9767      0.00000
    282      11.9767      0.00000
    283      12.0711      0.00000
    284      12.0711      0.00000
    285      12.1702      0.00000
    286      12.4456      0.00000
    287      12.4504      0.00000
    288      12.4504      0.00000
    289      12.7106      0.00000
    290      12.8396      0.00000
    291      12.8396      0.00000
    292      13.3679      0.00000
    293      13.3679      0.00000
    294      13.4320      0.00000
    295      13.5207      0.00000
    296      13.5336      0.00000
    297      13.5336      0.00000
    298      13.5552      0.00000
    299      13.6486      0.00000
    300      13.6486      0.00000
    301      13.6708      0.00000
    302      13.8551      0.00000
    303      13.8551      0.00000
    304      13.9028      0.00000
    305      13.9028      0.00000
    306      14.0991      0.00000
    307      14.2457      0.00000
    308      14.2457      0.00000
    309      14.5489      0.00000
    310      14.5489      0.00000
    311      14.6496      0.00000
    312      14.6619      0.00000
    313      14.7095      0.00000
    314      14.7095      0.00000
    315      14.8081      0.00000
    316      14.8448      0.00000
    317      14.8448      0.00000
    318      14.8507      0.00000
    319      15.0586      0.00000
    320      15.0586      0.00000
    321      15.0676      0.00000
    322      15.1018      0.00000
    323      15.1753      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  24.709   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
  3.686  -1.028   0.001   0.001   0.001  -0.000  -0.000  -0.000
 -1.028   0.342  -0.001  -0.001  -0.000  -0.000  -0.000   0.000
  0.001  -0.001   1.214  -0.001  -0.005  -0.086   0.000   0.000
  0.001  -0.001  -0.001   1.214  -0.005   0.000  -0.086   0.000
  0.001  -0.000  -0.005  -0.005   1.234   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
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -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   0.362   0.000   0.749
    2        0.387   0.365   0.000   0.752
    3        0.386   0.361   0.000   0.746
    4        0.386   0.361   0.000   0.747
    5        0.387   0.365   0.000   0.752
    6        0.386   0.365   0.000   0.751
    7        0.409   0.341   0.000   0.750
    8        0.420   6.526   7.381  14.326
    9        0.420   6.524   7.400  14.344
   10        0.418   6.521   7.403  14.342
   11        0.414   6.515   7.433  14.362
   12        0.412   6.499   7.439  14.351
   13        0.420   6.523   7.389  14.333
   14        0.419   6.525   7.461  14.405
   15        0.419   6.523   7.467  14.409
   16        0.418   6.521   7.412  14.350
   17        0.419   6.525   7.471  14.415
   18        0.420   6.525   7.361  14.307
   19        0.411   6.500   7.415  14.326
   20        0.420   6.525   7.392  14.337
   21        0.420   6.525   7.421  14.366
   22        0.417   6.519   7.447  14.383
   23        0.411   6.500   7.415  14.325
   24        1.332   2.393   0.000   3.726
   25        1.327   2.387   0.000   3.714
   26        1.348   2.311   0.000   3.659
   27        1.327   2.381   0.000   3.709
   28        1.332   2.394   0.000   3.726
   29        1.327   2.386   0.000   3.713
   30        1.332   2.394   0.000   3.726
   31        1.360   2.295   0.000   3.656
   32        1.329   2.390   0.000   3.718
   33        1.326   2.388   0.000   3.714
   34        1.328   2.389   0.000   3.717
   35        1.328   2.385   0.000   3.713
   36        1.329   2.381   0.000   3.709
   37        1.359   2.294   0.000   3.653
   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   2.385   0.000   3.713
   42        1.328   2.388   0.000   3.716
   43        1.359   2.298   0.000   3.658
   44        1.329   2.386   0.000   3.715
   45        1.327   2.383   0.000   3.710
   46        1.329   2.390   0.000   3.719
   47        1.327   2.388   0.000   3.714
   48        1.329   2.390   0.000   3.719
   49        1.328   2.384   0.000   3.713
   50        1.329   2.384   0.000   3.713
   51        1.328   2.387   0.000   3.715
   52        1.358   2.290   0.000   3.648
   53        1.329   2.381   0.000   3.710
   54        1.326   2.389   0.000   3.715
   55        1.326   2.388   0.000   3.714
--------------------------------------------------
tot         52.054 182.750 118.707 353.512
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000  -0.001  -0.001
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000  -0.000   0.001   0.001
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.001   0.001
   17       -0.000   0.000   0.001   0.001
   18       -0.000   0.000  -0.001  -0.001
   19        0.000   0.000  -0.000  -0.000
   20        0.000  -0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.001  -0.001
   23        0.000  -0.000   0.000   0.000
   24        0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000   0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42        0.000  -0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000   0.000  -0.000
   50       -0.000   0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time    0.7139: real time    0.7175
    FORLOC:  cpu time    0.0556: real time    0.0559
    FORNL :  cpu time    4.6585: real time    4.6850
    STRESS:  cpu time   13.7680: real time   13.8457
    FORCOR:  cpu time    0.3654: real time    0.3673
    FORHAR:  cpu time    0.0887: real time    0.0892
    MIXING:  cpu time    0.0094: real time    0.0095
    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   -9865.44090 -9865.44090 -9865.44090   111.88637  -111.88637   111.88637
  Hartree  7611.67752  7611.67752  7611.67752    64.74209   -64.74209    64.74209
  E(xc)   -2320.49971 -2320.49971 -2320.49971    -0.03544     0.03544    -0.03544
  Local   -5127.65818 -5127.65818 -5127.65818  -173.77594   173.77594  -173.77594
  n-local  1923.14118  1927.24146  1931.97233     2.06428    -1.94330     1.99455
  augment  1768.59857  1768.59857  1768.59857     0.12032    -0.12032     0.12032
  Kinetic  4719.74147  4741.63244  4749.11863    -4.06561     4.92737    -4.40842
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.86692     0.86692     0.86692     0.47097    -0.47097     0.47097
  in kB       1.56857     1.56857     1.56857     0.85216    -0.85216     0.85216
  external pressure =        1.57 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
 -----------------------------------------------------------------------------------------------
   -.130E+01 -.257E+01 -.257E+01   0.130E+01 0.256E+01 0.256E+01   -.661E-02 0.158E-01 0.158E-01   0.189E-03 0.418E-03 0.418E-03
   0.214E+01 0.295E+01 0.295E+01   -.247E+01 -.319E+01 -.319E+01   0.328E+00 0.240E+00 0.240E+00   -.368E-03 -.481E-03 -.481E-03
   0.257E+01 -.257E+01 0.130E+01   -.256E+01 0.256E+01 -.130E+01   -.158E-01 0.158E-01 0.661E-02   -.418E-03 0.418E-03 -.189E-03
   0.257E+01 0.130E+01 -.257E+01   -.256E+01 -.130E+01 0.256E+01   -.158E-01 0.661E-02 0.158E-01   -.418E-03 -.189E-03 0.418E-03
   -.295E+01 -.214E+01 0.295E+01   0.319E+01 0.247E+01 -.319E+01   -.240E+00 -.328E+00 0.240E+00   0.481E-03 0.368E-03 -.481E-03
   -.295E+01 0.295E+01 -.214E+01   0.319E+01 -.319E+01 0.247E+01   -.240E+00 0.240E+00 -.328E+00   0.481E-03 -.481E-03 0.368E-03
   -.136E+02 0.136E+02 0.136E+02   0.136E+02 -.136E+02 -.136E+02   0.159E+00 -.159E+00 -.159E+00   0.440E-04 -.440E-04 -.440E-04
   0.244E+02 0.184E+02 0.245E+02   -.245E+02 -.162E+02 -.245E+02   0.134E+00 -.222E+01 0.893E-02   0.229E-02 0.287E-02 -.102E-03
   -.449E+02 -.211E+02 0.449E+02   0.451E+02 0.186E+02 -.451E+02   -.187E+00 0.250E+01 0.187E+00   0.617E-02 0.627E-02 -.617E-02
   0.203E+02 -.203E+02 0.646E+01   -.202E+02 0.202E+02 -.431E+01   -.110E+00 0.110E+00 -.213E+01   -.329E-02 0.329E-02 -.463E-02
   0.217E+01 -.217E+01 -.217E+01   -.228E+01 0.228E+01 0.228E+01   0.101E+00 -.101E+00 -.101E+00   0.835E-05 -.835E-05 -.835E-05
   0.352E+02 -.352E+02 -.189E+02   -.353E+02 0.353E+02 0.158E+02   0.557E-01 -.557E-01 0.311E+01   0.924E-03 -.924E-03 -.101E-02
   -.449E+02 0.449E+02 -.211E+02   0.451E+02 -.451E+02 0.186E+02   -.187E+00 0.187E+00 0.250E+01   0.617E-02 -.617E-02 0.627E-02
   -.184E+02 -.244E+02 0.245E+02   0.162E+02 0.245E+02 -.245E+02   0.222E+01 -.134E+00 0.893E-02   -.287E-02 -.229E-02 -.102E-03
   0.211E+02 0.449E+02 0.449E+02   -.186E+02 -.451E+02 -.451E+02   -.250E+01 0.187E+00 0.187E+00   -.627E-02 -.617E-02 -.617E-02
   0.203E+02 0.646E+01 -.203E+02   -.202E+02 -.431E+01 0.202E+02   -.110E+00 -.213E+01 0.110E+00   -.329E-02 -.463E-02 0.329E-02
   -.184E+02 0.245E+02 -.244E+02   0.162E+02 -.245E+02 0.245E+02   0.222E+01 0.893E-02 -.134E+00   -.287E-02 -.102E-03 -.229E-02
   0.244E+02 0.245E+02 0.184E+02   -.245E+02 -.245E+02 -.162E+02   0.134E+00 0.893E-02 -.222E+01   0.229E-02 -.102E-03 0.287E-02
   0.352E+02 -.189E+02 -.352E+02   -.353E+02 0.158E+02 0.353E+02   0.557E-01 0.311E+01 -.557E-01   0.924E-03 -.101E-02 -.924E-03
   -.245E+02 -.244E+02 0.184E+02   0.245E+02 0.245E+02 -.162E+02   -.893E-02 -.134E+00 -.222E+01   0.102E-03 -.229E-02 0.287E-02
   -.245E+02 0.184E+02 -.244E+02   0.245E+02 -.162E+02 0.245E+02   -.893E-02 -.222E+01 -.134E+00   0.102E-03 0.287E-02 -.229E-02
   -.646E+01 -.203E+02 -.203E+02   0.431E+01 0.202E+02 0.202E+02   0.213E+01 0.110E+00 0.110E+00   0.463E-02 0.329E-02 0.329E-02
   0.189E+02 -.352E+02 -.352E+02   -.158E+02 0.353E+02 0.353E+02   -.311E+01 -.557E-01 -.557E-01   0.101E-02 -.924E-03 -.924E-03
   -.188E+03 -.177E+03 0.188E+03   0.188E+03 0.176E+03 -.188E+03   -.446E+00 0.596E+00 0.446E+00   -.591E-03 -.124E-02 0.591E-03
   0.193E+03 -.193E+03 0.199E+03   -.193E+03 0.193E+03 -.198E+03   0.865E-01 -.865E-01 -.279E+00   -.944E-03 0.944E-03 -.122E-02
   0.213E+03 -.213E+03 -.213E+03   -.215E+03 0.215E+03 0.215E+03   0.176E+01 -.176E+01 -.176E+01   -.323E-02 0.323E-02 0.323E-02
   -.199E+03 -.193E+03 -.193E+03   0.198E+03 0.193E+03 0.193E+03   0.279E+00 -.865E-01 -.865E-01   0.122E-02 0.944E-03 0.944E-03
   -.188E+03 0.188E+03 -.177E+03   0.188E+03 -.188E+03 0.176E+03   -.446E+00 0.446E+00 0.596E+00   -.591E-03 0.591E-03 -.124E-02
   0.193E+03 0.199E+03 -.193E+03   -.193E+03 -.198E+03 0.193E+03   0.865E-01 -.279E+00 -.865E-01   -.944E-03 -.122E-02 0.944E-03
   0.177E+03 0.188E+03 0.188E+03   -.176E+03 -.188E+03 -.188E+03   -.596E+00 0.446E+00 0.446E+00   0.124E-02 0.591E-03 0.591E-03
   -.224E+03 0.224E+03 0.224E+03   0.227E+03 -.227E+03 -.227E+03   -.339E+01 0.339E+01 0.339E+01   0.215E-02 -.215E-02 -.215E-02
   -.179E+03 -.171E+03 0.188E+03   0.179E+03 0.171E+03 -.188E+03   -.855E-01 -.238E-01 -.248E+00   -.234E-03 -.143E-02 0.115E-02
   -.184E+03 -.196E+03 -.193E+03   0.184E+03 0.196E+03 0.192E+03   -.211E-01 -.916E-01 0.231E+00   -.290E-02 -.280E-02 0.237E-02
   -.179E+03 0.188E+03 -.171E+03   0.179E+03 -.188E+03 0.171E+03   -.855E-01 -.248E+00 -.238E-01   -.234E-03 0.115E-02 -.143E-02
   -.185E+03 0.197E+03 0.185E+03   0.185E+03 -.197E+03 -.185E+03   -.203E+00 -.490E+00 0.203E+00   -.291E-02 -.212E-02 0.291E-02
   0.195E+03 0.194E+03 0.194E+03   -.195E+03 -.194E+03 -.194E+03   -.248E+00 0.565E-01 0.565E-01   -.916E-03 -.888E-03 -.888E-03
   0.217E+03 0.216E+03 -.217E+03   -.220E+03 -.219E+03 0.220E+03   0.331E+01 0.299E+01 -.331E+01   0.277E-02 0.166E-02 -.277E-02
   0.192E+03 -.175E+03 -.175E+03   -.192E+03 0.175E+03 0.175E+03   -.503E+00 -.136E+00 -.136E+00   -.185E-03 -.119E-02 -.119E-02
   0.193E+03 -.196E+03 0.184E+03   -.192E+03 0.196E+03 -.184E+03   -.231E+00 -.916E-01 0.211E-01   -.237E-02 -.280E-02 0.290E-02
   -.194E+03 -.195E+03 0.194E+03   0.194E+03 0.195E+03 -.194E+03   -.565E-01 0.248E+00 0.565E-01   0.888E-03 0.916E-03 -.888E-03
   -.185E+03 0.185E+03 0.197E+03   0.185E+03 -.185E+03 -.197E+03   -.203E+00 0.203E+00 -.490E+00   -.291E-02 0.291E-02 -.212E-02
   0.171E+03 0.179E+03 0.188E+03   -.171E+03 -.179E+03 -.188E+03   0.238E-01 0.855E-01 -.248E+00   0.143E-02 0.234E-03 0.115E-02
   0.217E+03 -.217E+03 0.216E+03   -.220E+03 0.220E+03 -.219E+03   0.331E+01 -.331E+01 0.299E+01   0.277E-02 -.277E-02 0.166E-02
   0.175E+03 -.192E+03 -.175E+03   -.175E+03 0.192E+03 0.175E+03   0.136E+00 0.503E+00 -.136E+00   0.119E-02 0.185E-03 -.119E-02
   0.193E+03 0.184E+03 -.196E+03   -.192E+03 -.184E+03 0.196E+03   -.231E+00 0.211E-01 -.916E-01   -.237E-02 0.290E-02 -.280E-02
   -.188E+03 0.179E+03 -.171E+03   0.188E+03 -.179E+03 0.171E+03   0.248E+00 0.855E-01 -.238E-01   -.115E-02 0.234E-03 -.143E-02
   -.184E+03 -.193E+03 -.196E+03   0.184E+03 0.192E+03 0.196E+03   -.211E-01 0.231E+00 -.916E-01   -.290E-02 0.237E-02 -.280E-02
   -.188E+03 -.171E+03 0.179E+03   0.188E+03 0.171E+03 -.179E+03   0.248E+00 -.238E-01 0.855E-01   -.115E-02 -.143E-02 0.234E-03
   0.175E+03 -.175E+03 -.192E+03   -.175E+03 0.175E+03 0.192E+03   0.136E+00 -.136E+00 0.503E+00   0.119E-02 -.119E-02 0.185E-03
   -.194E+03 0.194E+03 -.195E+03   0.194E+03 -.194E+03 0.195E+03   -.565E-01 0.565E-01 0.248E+00   0.888E-03 -.888E-03 0.916E-03
   0.171E+03 0.188E+03 0.179E+03   -.171E+03 -.188E+03 -.179E+03   0.238E-01 -.248E+00 0.855E-01   0.143E-02 0.115E-02 0.234E-03
   -.216E+03 -.217E+03 -.217E+03   0.219E+03 0.220E+03 0.220E+03   -.299E+01 -.331E+01 -.331E+01   -.166E-02 -.277E-02 -.277E-02
   -.197E+03 0.185E+03 0.185E+03   0.197E+03 -.185E+03 -.185E+03   0.490E+00 0.203E+00 0.203E+00   0.212E-02 0.291E-02 0.291E-02
   0.196E+03 0.184E+03 -.193E+03   -.196E+03 -.184E+03 0.192E+03   0.916E-01 0.211E-01 0.231E+00   0.280E-02 0.290E-02 0.237E-02
   0.196E+03 -.193E+03 0.184E+03   -.196E+03 0.192E+03 -.184E+03   0.916E-01 0.231E+00 0.211E-01   0.280E-02 0.237E-02 0.290E-02
 -----------------------------------------------------------------------------------------------
   -.131E+01 0.131E+01 0.131E+01   -.341E-12 0.853E-12 0.824E-12   0.132E+01 -.132E+01 -.132E+01   0.275E-02 -.275E-02 -.275E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00213     -0.00156     -0.00156        -0.004524      0.001342      0.001342
      2.38279      7.19950      7.19950         0.003704      0.001351      0.001351
      4.80292     -0.00156      4.79923        -0.001342      0.001342      0.004524
      4.80292      4.79923     -0.00156        -0.001342      0.004524      0.001342
      7.20459      2.41857      7.19950        -0.001351     -0.003704      0.001351
      7.20459      7.19950      2.41857        -0.001351      0.001351     -0.003704
      1.91194      2.88942      2.88942         0.185883     -0.185883     -0.185883
      1.20970      1.19348      6.03695         0.002833      0.002844      0.000434
      8.37744      8.38740      6.02665        -0.003520     -0.002119      0.003520
      3.61218      1.18918      8.42869        -0.013905      0.013905      0.005224
      6.00035      8.40374      8.40374        -0.004759      0.004759      0.004759
      1.22041      3.58096      8.36699        -0.002585      0.002585      0.004824
      8.37744      6.02665      8.38740        -0.003520      0.003520     -0.002119
      3.60788      3.59166      6.03695        -0.002844     -0.002833      0.000434
      6.01669      6.02665      6.02665         0.002119      0.003520      0.003520
      3.61218      8.42869      1.18918        -0.013905      0.005224      0.013905
      3.60788      6.03695      3.59166        -0.002844      0.000434     -0.002833
      1.20970      6.03695      1.19348         0.002833      0.000434      0.002844
      1.22041      8.36699      3.58096        -0.002585      0.004824      0.002585
      8.36714      3.59166      1.19348        -0.000434     -0.002833      0.002844
      8.36714      1.19348      3.59166        -0.000434      0.002844     -0.002833
      5.97540      1.18918      1.18918        -0.005224      0.013905      0.013905
      6.03710      3.58096      3.58096        -0.004824      0.002585      0.002585
      1.01015      1.05727      3.79121         0.006236      0.000153     -0.006236
      6.12744      8.27664      6.14175        -0.002746      0.002746      0.003759
      3.71777      1.08359      1.08359        -0.032712      0.032712      0.032712
      8.26234      8.27664      8.27664        -0.003759      0.002746      0.002746
      1.01015      3.79121      1.05727         0.006236     -0.006236      0.000153
      6.12744      6.14175      8.27664        -0.002746      0.003759      0.002746
      3.74409      3.79121      3.79121        -0.000153     -0.006236     -0.006236
      8.24200      6.16208      6.16208         0.002077     -0.002077     -0.002077
      1.05535      5.86791      8.50079        -0.004623      0.004365     -0.000785
      3.47547      8.28497      3.45273        -0.002890     -0.004681      0.011044
      1.05535      8.50079      5.86791        -0.004623     -0.000785      0.004365
      3.47825      6.14115      1.32311        -0.001045      0.007988      0.001045
      3.73254      8.53192      8.53192        -0.007953      0.010653      0.010653
      1.37285      6.11605      3.42851         0.000160      0.028223     -0.000160
      3.71857      5.88278      5.88278        -0.001719     -0.002680     -0.002680
      1.34863      8.28497      1.32589        -0.011044     -0.004681      0.002890
      5.87217      1.06882      8.53192        -0.010653      0.007953      0.010653
      3.47825      1.32311      6.14115        -0.001045      0.001045      0.007988
      8.53618      3.74601      8.50079        -0.004365      0.004623     -0.000785
      1.37285      3.42851      6.11605         0.000160     -0.000160      0.028223
      8.52131      1.08279      5.88278         0.002680      0.001719     -0.002680
      1.34863      1.32589      8.28497        -0.011044      0.002890     -0.004681
      5.90329      3.74601      5.86791         0.000785      0.004623      0.004365
      3.47547      3.45273      8.28497        -0.002890      0.011044     -0.004681
      5.90329      5.86791      3.74601         0.000785      0.004365      0.004623
      8.52131      5.88278      1.08279         0.002680     -0.002680      0.001719
      5.87217      8.53192      1.06882        -0.010653      0.010653      0.007953
      8.53618      8.50079      3.74601        -0.004365     -0.000785      0.004623
      8.28804      3.42851      3.42851        -0.028223     -0.000160     -0.000160
      8.26294      1.32311      1.32311        -0.007988      0.001045      0.001045
      6.11912      1.32589      3.45273         0.004681      0.002890      0.011044
      6.11912      3.45273      1.32589         0.004681      0.011044      0.002890
 -----------------------------------------------------------------------------------
    total drift:                                0.010450     -0.010451     -0.010451


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.59079468 eV

  energy  without entropy=     -299.59079468  energy(sigma->0) =     -299.59079468
 
 d Force = 0.1505398E-02[ 0.143E-02, 0.159E-02]  d Energy = 0.1602019E-02-0.966E-04
 d Force = 0.4367521E-01[ 0.426E-01, 0.448E-01]  d Ewald  = 0.4367866E-01-0.345E-05


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


    POTLOK:  cpu time    0.3386: real time    0.3403


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


  energy of chain is (eV)         0.000000 for this image         0.000000
  tangential force (eV/A)        -0.281546
  left and right image   0.446160  0.435731 A
 TANGENT                                        CHAIN-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01081      0.00044      0.00044         0.003043      0.000125      0.000125
     -0.00416     -0.00799     -0.00799        -0.001173     -0.002248     -0.002248
     -0.00044      0.00044     -0.01081        -0.000125      0.000125     -0.003043
     -0.00044     -0.01081      0.00044        -0.000125     -0.003043      0.000125
      0.00799      0.00416     -0.00799         0.002248      0.001173     -0.002248
      0.00799     -0.00799      0.00416         0.002248     -0.002248      0.001173
     -0.55861      0.55861      0.55861        -0.157274      0.157274      0.157274
     -0.00174     -0.01536     -0.02069        -0.000490     -0.004325     -0.005826
      0.00245     -0.00071     -0.00245         0.000690     -0.000201     -0.000690
      0.02663     -0.02663     -0.01763         0.007498     -0.007498     -0.004963
      0.00778     -0.00778     -0.00778         0.002190     -0.002190     -0.002190
      0.00243     -0.00243     -0.01925         0.000685     -0.000685     -0.005419
      0.00245     -0.00245     -0.00071         0.000690     -0.000690     -0.000201
      0.01536      0.00174     -0.02069         0.004325      0.000490     -0.005826
      0.00071     -0.00245     -0.00245         0.000201     -0.000690     -0.000690
      0.02663     -0.01763     -0.02663         0.007498     -0.004963     -0.007498
      0.01536     -0.02069      0.00174         0.004325     -0.005826      0.000490
     -0.00174     -0.02069     -0.01536        -0.000490     -0.005826     -0.004325
      0.00243     -0.01925     -0.00243         0.000685     -0.005419     -0.000685
      0.02069      0.00174     -0.01536         0.005826      0.000490     -0.004325
      0.02069     -0.01536      0.00174         0.005826     -0.004325      0.000490
      0.01763     -0.02663     -0.02663         0.004963     -0.007498     -0.007498
      0.01925     -0.00243     -0.00243         0.005419     -0.000685     -0.000685
      0.01322     -0.01793     -0.01322         0.003723     -0.005048     -0.003723
      0.00099     -0.00099     -0.00748         0.000278     -0.000278     -0.002107
      0.09408     -0.09408     -0.09408         0.026487     -0.026487     -0.026487
      0.00748     -0.00099     -0.00099         0.002107     -0.000278     -0.000278
      0.01322     -0.01322     -0.01793         0.003723     -0.003723     -0.005048
      0.00099     -0.00748     -0.00099         0.000278     -0.002107     -0.000278
      0.01793     -0.01322     -0.01322         0.005048     -0.003723     -0.003723
      0.00070     -0.00070     -0.00070         0.000197     -0.000197     -0.000197
      0.00086     -0.00613     -0.00280         0.000243     -0.001725     -0.000788
      0.00316     -0.01025     -0.00879         0.000889     -0.002885     -0.002474
      0.00086     -0.00280     -0.00613         0.000243     -0.000788     -0.001725
      0.00020     -0.02356     -0.00020         0.000056     -0.006633     -0.000056
      0.01247     -0.01855     -0.01855         0.003510     -0.005222     -0.005222
      0.00388     -0.07721     -0.00388         0.001093     -0.021739     -0.001093
      0.00391     -0.00472     -0.00472         0.001101     -0.001330     -0.001330
      0.00879     -0.01025     -0.00316         0.002474     -0.002885     -0.000889
      0.01855     -0.01247     -0.01855         0.005222     -0.003510     -0.005222
      0.00020     -0.00020     -0.02356         0.000056     -0.000056     -0.006633
      0.00613     -0.00086     -0.00280         0.001725     -0.000243     -0.000788
      0.00388     -0.00388     -0.07721         0.001093     -0.001093     -0.021739
      0.00472     -0.00391     -0.00472         0.001330     -0.001101     -0.001330
      0.00879     -0.00316     -0.01025         0.002474     -0.000889     -0.002885
      0.00280     -0.00086     -0.00613         0.000788     -0.000243     -0.001725
      0.00316     -0.00879     -0.01025         0.000889     -0.002474     -0.002885
      0.00280     -0.00613     -0.00086         0.000788     -0.001725     -0.000243
      0.00472     -0.00472     -0.00391         0.001330     -0.001330     -0.001101
      0.01855     -0.01855     -0.01247         0.005222     -0.005222     -0.003510
      0.00613     -0.00280     -0.00086         0.001725     -0.000788     -0.000243
      0.07721     -0.00388     -0.00388         0.021739     -0.001093     -0.001093
      0.02356     -0.00020     -0.00020         0.006633     -0.000056     -0.000056
      0.01025     -0.00316     -0.00879         0.002885     -0.000889     -0.002474
      0.01025     -0.00879     -0.00316         0.002885     -0.002474     -0.000889
 -----------------------------------------------------------------------------------
 CHAIN + TOTAL  (eV/Angst)
 ----------------------------------------------
     -0.00148      0.00147      0.00147
      0.00253     -0.00090     -0.00090
     -0.00147      0.00147      0.00148
     -0.00147      0.00148      0.00147
      0.00090     -0.00253     -0.00090
      0.00090     -0.00090     -0.00253
      0.02861     -0.02861     -0.02861
      0.00234     -0.00148     -0.00539
     -0.00283     -0.00232      0.00283
     -0.00641      0.00641      0.00026
     -0.00257      0.00257      0.00257
     -0.00190      0.00190     -0.00060
     -0.00283      0.00283     -0.00232
      0.00148     -0.00234     -0.00539
      0.00232      0.00283      0.00283
     -0.00641      0.00026      0.00641
      0.00148     -0.00539     -0.00234
      0.00234     -0.00539     -0.00148
     -0.00190     -0.00060      0.00190
      0.00539     -0.00234     -0.00148
      0.00539     -0.00148     -0.00234
     -0.00026      0.00641      0.00641
      0.00060      0.00190      0.00190
      0.00996     -0.00489     -0.00996
     -0.00247      0.00247      0.00165
     -0.00623      0.00623      0.00623
     -0.00165      0.00247      0.00247
      0.00996     -0.00996     -0.00489
     -0.00247      0.00165      0.00247
      0.00489     -0.00996     -0.00996
      0.00227     -0.00227     -0.00227
     -0.00438      0.00264     -0.00157
     -0.00200     -0.00757      0.00857
     -0.00438     -0.00157      0.00264
     -0.00099      0.00135      0.00099
     -0.00444      0.00543      0.00543
      0.00125      0.00648     -0.00125
     -0.00062     -0.00401     -0.00401
     -0.00857     -0.00757      0.00200
     -0.00543      0.00444      0.00543
     -0.00099      0.00099      0.00135
     -0.00264      0.00438     -0.00157
      0.00125     -0.00125      0.00648
      0.00401      0.00062     -0.00401
     -0.00857      0.00200     -0.00757
      0.00157      0.00438      0.00264
     -0.00200      0.00857     -0.00757
      0.00157      0.00264      0.00438
      0.00401     -0.00401      0.00062
     -0.00543      0.00543      0.00444
     -0.00264     -0.00157      0.00438
     -0.00648     -0.00125     -0.00125
     -0.00135      0.00099      0.00099
      0.00757      0.00200      0.00857
      0.00757      0.00857      0.00200
 ----------------------------------------------
 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  246.8175: real time  248.0999
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.387   0.362   0.000   0.749
    2        0.387   0.365   0.000   0.752
    3        0.386   0.361   0.000   0.746
    4        0.386   0.361   0.000   0.747
    5        0.387   0.365   0.000   0.752
    6        0.386   0.365   0.000   0.751
    7        0.409   0.341   0.000   0.750
    8        0.420   6.526   7.381  14.326
    9        0.420   6.524   7.400  14.344
   10        0.418   6.521   7.403  14.342
   11        0.414   6.515   7.433  14.362
   12        0.412   6.499   7.439  14.351
   13        0.420   6.523   7.389  14.333
   14        0.419   6.525   7.461  14.405
   15        0.419   6.523   7.467  14.409
   16        0.418   6.521   7.412  14.350
   17        0.419   6.525   7.471  14.415
   18        0.420   6.525   7.361  14.307
   19        0.411   6.500   7.415  14.326
   20        0.420   6.525   7.392  14.337
   21        0.420   6.525   7.421  14.366
   22        0.417   6.519   7.447  14.383
   23        0.411   6.500   7.415  14.325
   24        1.332   2.393   0.000   3.726
   25        1.327   2.387   0.000   3.714
   26        1.348   2.311   0.000   3.659
   27        1.327   2.381   0.000   3.709
   28        1.332   2.394   0.000   3.726
   29        1.327   2.386   0.000   3.713
   30        1.332   2.394   0.000   3.726
   31        1.360   2.295   0.000   3.656
   32        1.329   2.390   0.000   3.718
   33        1.326   2.388   0.000   3.714
   34        1.328   2.389   0.000   3.717
   35        1.328   2.385   0.000   3.713
   36        1.329   2.381   0.000   3.709
   37        1.359   2.294   0.000   3.653
   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   2.385   0.000   3.713
   42        1.328   2.388   0.000   3.716
   43        1.359   2.298   0.000   3.658
   44        1.329   2.386   0.000   3.715
   45        1.327   2.383   0.000   3.710
   46        1.329   2.390   0.000   3.719
   47        1.327   2.388   0.000   3.714
   48        1.329   2.390   0.000   3.719
   49        1.328   2.384   0.000   3.713
   50        1.329   2.384   0.000   3.713
   51        1.328   2.387   0.000   3.715
   52        1.358   2.290   0.000   3.648
   53        1.329   2.381   0.000   3.710
   54        1.326   2.389   0.000   3.715
   55        1.326   2.388   0.000   3.714
--------------------------------------------------
tot         52.054 182.750 118.707 353.512
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000  -0.001  -0.001
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000  -0.000   0.001   0.001
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.001   0.001
   17       -0.000   0.000   0.001   0.001
   18       -0.000   0.000  -0.001  -0.001
   19        0.000   0.000  -0.000  -0.000
   20        0.000  -0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.001  -0.001
   23        0.000  -0.000   0.000   0.000
   24        0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000   0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000   0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42        0.000  -0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000   0.000  -0.000
   50       -0.000   0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
 BZINTS: Fermi energy:  6.991851;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.543289

 total amount of memory used by VASP MPI-rank0   154729. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       5460. 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):     2724.784
                            User time (sec):     2722.900
                          System time (sec):        1.884
                         Elapsed time (sec):     2739.749
  
                   Maximum memory used (kb):      398868.
                   Average memory used (kb):           0.
  
                          Minor page faults:       564953
                          Major page faults:           52
                 Voluntary context switches:        27690
