 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  0.148  0.352  0.352-  24 2.34  28 2.34  30 2.34  37 2.79  43 2.79  52 2.79
   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-   8 2.29  21 2.29  19 2.31   7 2.34
  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-  18 2.29  20 2.29  12 2.31   7 2.34
  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-  14 2.29  17 2.29  23 2.31   7 2.34
  31  0.858  0.642  0.642-   9 2.24  13 2.24  15 2.24
  32  0.110  0.610  0.886-  12 2.29  13 2.29   2 2.29  18 2.31
  33  0.362  0.862  0.360-  19 2.26  17 2.26  16 2.27   3 2.31
  34  0.110  0.886  0.610-   9 2.29  19 2.29   2 2.29   8 2.31
  35  0.362  0.640  0.138-  17 2.26  18 2.26  16 2.27   4 2.31
  36  0.388  0.888  0.888-  10 2.28  11 2.28  16 2.28   2 2.32
  37  0.142  0.642  0.358-  19 2.24  18 2.24  17 2.24   7 2.79
  38  0.386  0.610  0.610-  14 2.29  17 2.29   2 2.29  15 2.31
  39  0.140  0.862  0.138-  19 2.26  18 2.26  16 2.27   1 2.31
  40  0.612  0.112  0.888-  10 2.28  11 2.28  22 2.28   5 2.32
  41  0.362  0.138  0.640-   8 2.26  14 2.26  10 2.27   3 2.31
  42  0.890  0.390  0.886-  13 2.29  12 2.29   5 2.29  20 2.31
  43  0.142  0.358  0.642-  12 2.24   8 2.24  14 2.24   7 2.79
  44  0.890  0.114  0.610-   8 2.29  21 2.29   5 2.29   9 2.31
  45  0.140  0.138  0.862-  12 2.26   8 2.26  10 2.27   1 2.31
  46  0.614  0.390  0.610-  15 2.29  23 2.29   5 2.29  14 2.31
  47  0.362  0.360  0.862-  12 2.26  14 2.26  10 2.27   4 2.31
  48  0.614  0.610  0.390-  23 2.29  15 2.29   6 2.29  17 2.31
  49  0.890  0.610  0.114-  18 2.29  20 2.29   6 2.29  13 2.31
  50  0.612  0.888  0.112-  11 2.28  16 2.28  22 2.28   6 2.32
  51  0.890  0.886  0.390-   9 2.29  19 2.29   6 2.29  21 2.31
  52  0.858  0.358  0.358-  23 2.24  21 2.24  20 2.24   7 2.79
  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
   0.14816687  0.35183313  0.35183313
   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
   1.42280569  3.37855685  3.37855685
   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   :      16157.31 KBytes
  max/ min on nodes  :       1378.16       1314.28


 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   154730. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       5461. 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    0.0026: real time    0.0026


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


    POTLOK:  cpu time    0.3376: real time    0.3418
    SETDIJ:  cpu time    0.0270: real time    0.0271
     EDDAV:  cpu time   19.9855: real time   20.0958
 BZINTS: Fermi energy: 25.708070;453.000000 electrons
         Band energy:1751.786067;  BLOECHL correction: -0.069903
       DOS:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time   20.3535: real time   20.4682

 eigenvalue-minimisations  :  5616
 total energy-change (2. order) : 0.5524116E+04  (-0.2107674E+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  =    -29609.90600688
  -Hartree energ DENC   =    -23163.92072889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.09903232
  PAW double counting   =     44894.81802819   -47731.76596422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      1751.78606738
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      5524.11640996 eV

  energy without entropy =     5524.11640996  energy(sigma->0) =     5524.11640996


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




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


     EDDAV:  cpu time   18.7254: real time   18.8317
 BZINTS: Fermi energy: 11.444227;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.022331
       DOS:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time   18.7285: real time   18.8348

 eigenvalue-minimisations  :  5168
 total energy-change (2. order) :-0.4862689E+04  (-0.4519554E+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  =    -29609.90600688
  -Hartree energ DENC   =    -23163.92072889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.09903232
  PAW double counting   =     44894.81802819   -47731.76596422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3110.90250208
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       661.42784050 eV

  energy without entropy =      661.42784050  energy(sigma->0) =      661.42784050


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




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


     EDDAV:  cpu time   20.2198: real time   20.3530
 BZINTS: Fermi energy:  9.215032;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.135461
       DOS:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   20.2230: real time   20.3562

 eigenvalue-minimisations  :  5704
 total energy-change (2. order) :-0.8963865E+03  (-0.8027410E+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  =    -29609.90600688
  -Hartree energ DENC   =    -23163.92072889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.09903232
  PAW double counting   =     44894.81802819   -47731.76596422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4007.28895901
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -234.95861643 eV

  energy without entropy =     -234.95861643  energy(sigma->0) =     -234.95861643


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




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


     EDDAV:  cpu time   21.1844: real time   21.3249
 BZINTS: Fermi energy:  9.015018;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.149971
       DOS:  cpu time    0.0032: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time   21.1877: real time   21.3283

 eigenvalue-minimisations  :  6072
 total energy-change (2. order) :-0.8133667E+02  (-0.7951786E+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  =    -29609.90600688
  -Hartree energ DENC   =    -23163.92072889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.09903232
  PAW double counting   =     44894.81802819   -47731.76596422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4088.62562940
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.29528682 eV

  energy without entropy =     -316.29528682  energy(sigma->0) =     -316.29528682


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




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


     EDDAV:  cpu time   21.7299: real time   21.8542
 BZINTS: Fermi energy:  9.003640;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.136730
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.6935: real time    0.6968
    MIXING:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time   22.4316: real time   22.5592

 eigenvalue-minimisations  :  6288
 total energy-change (2. order) :-0.1935211E+01  (-0.1936115E+01)
 number of electron     452.9999928 magnetization      83.0812958
 augmentation part      110.5702967 magnetization      64.4398216

 Broyden mixing:
  rms(total) = 0.10204E+02    rms(broyden)= 0.10203E+02
  rms(prec ) = 0.11891E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.90600688
  -Hartree energ DENC   =    -23163.92072889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.09903232
  PAW double counting   =     44894.81802819   -47731.76596422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4090.56084001
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -318.23049743 eV

  energy without entropy =     -318.23049743  energy(sigma->0) =     -318.23049743


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




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


    POTLOK:  cpu time    0.3214: real time    0.3233
    SETDIJ:  cpu time    0.0269: real time    0.0270
     EDDAV:  cpu time   20.6021: real time   20.7118
 BZINTS: Fermi energy:  5.253902;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.111090
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6941: real time    0.6971
    MIXING:  cpu time    0.0063: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time   21.6539: real time   21.7687

 eigenvalue-minimisations  :  5848
 total energy-change (2. order) :-0.1438232E+03  (-0.5724167E+02)
 number of electron     452.9999896 magnetization      72.5881687
 augmentation part      169.2368446 magnetization      63.8701158

 Broyden mixing:
  rms(total) = 0.16286E+02    rms(broyden)= 0.16286E+02
  rms(prec ) = 0.19479E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1326
  0.1326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.90600688
  -Hartree energ DENC   =    -21520.87455798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1650.32016250
  PAW double counting   =     49636.52647485   -52259.00849794
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -6032.11724038
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -462.05368376 eV

  energy without entropy =     -462.05368376  energy(sigma->0) =     -462.05368376


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




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


    POTLOK:  cpu time    0.3089: real time    0.3114
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   21.2524: real time   21.3653
 BZINTS: Fermi energy:  5.919469;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.183379
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6840: real time    0.6876
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time   22.2833: real time   22.4025

 eigenvalue-minimisations  :  6104
 total energy-change (2. order) : 0.1737474E+03  (-0.2698815E+02)
 number of electron     452.9999922 magnetization      49.8203408
 augmentation part      144.2363987 magnetization      45.5123349

 Broyden mixing:
  rms(total) = 0.61059E+01    rms(broyden)= 0.61039E+01
  rms(prec ) = 0.70975E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5932
  0.5932  0.5932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.90600688
  -Hartree energ DENC   =    -22446.11416923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1668.73380621
  PAW double counting   =     52966.48305159   -55784.77479414
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4755.73415241
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -288.30628280 eV

  energy without entropy =     -288.30628280  energy(sigma->0) =     -288.30628280


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




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


    POTLOK:  cpu time    0.3111: real time    0.3131
    SETDIJ:  cpu time    0.0272: real time    0.0273
     EDDAV:  cpu time   22.2637: real time   22.3850
 BZINTS: Fermi energy:  6.745047;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.351855
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6735: real time    0.6769
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time   23.2863: real time   23.4131

 eigenvalue-minimisations  :  6480
 total energy-change (2. order) :-0.4983604E+00  (-0.8866835E+01)
 number of electron     452.9999941 magnetization      23.9044423
 augmentation part      130.6982614 magnetization      22.6308386

 Broyden mixing:
  rms(total) = 0.30911E+01    rms(broyden)= 0.30889E+01
  rms(prec ) = 0.32507E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7658
  1.1912  0.4512  0.6551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.90600688
  -Hartree energ DENC   =    -22794.83404359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1670.16818798
  PAW double counting   =     58193.37540615   -61048.56212030
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4372.05204864
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -288.80464323 eV

  energy without entropy =     -288.80464323  energy(sigma->0) =     -288.80464323


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




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


    POTLOK:  cpu time    0.3270: real time    0.3291
    SETDIJ:  cpu time    0.0275: real time    0.0276
     EDDAV:  cpu time   22.1185: real time   22.2386
 BZINTS: Fermi energy:  6.748804;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.023043
       DOS:  cpu time    0.0033: real time    0.0033
    CHARGE:  cpu time    0.6695: real time    0.6726
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time   23.1528: real time   23.2783

 eigenvalue-minimisations  :  6448
 total energy-change (2. order) :-0.1924359E+02  (-0.4241194E+01)
 number of electron     452.9999923 magnetization      15.7375511
 augmentation part      130.5990943 magnetization      13.1143998

 Broyden mixing:
  rms(total) = 0.56448E+01    rms(broyden)= 0.56434E+01
  rms(prec ) = 0.81131E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7135
  1.4863  0.5613  0.4033  0.4033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.90600688
  -Hartree energ DENC   =    -22753.04513548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.11210430
  PAW double counting   =     62750.09136144   -65586.92797837
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4445.37855722
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -308.04823014 eV

  energy without entropy =     -308.04823014  energy(sigma->0) =     -308.04823014


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




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


    POTLOK:  cpu time    0.3121: real time    0.3140
    SETDIJ:  cpu time    0.0269: real time    0.0270
     EDDAV:  cpu time   20.5729: real time   20.6855
 BZINTS: Fermi energy:  6.694584;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.183851
       DOS:  cpu time    0.0030: real time    0.0031
    CHARGE:  cpu time    0.6700: real time    0.6731
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time   21.5919: real time   21.7097

 eigenvalue-minimisations  :  5872
 total energy-change (2. order) : 0.6588406E+01  (-0.3306566E+01)
 number of electron     452.9999923 magnetization      12.4340668
 augmentation part      133.1389146 magnetization      11.0580442

 Broyden mixing:
  rms(total) = 0.30565E+01    rms(broyden)= 0.30545E+01
  rms(prec ) = 0.40718E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6763
  1.5825  0.6428  0.5100  0.5100  0.1364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.90600688
  -Hartree energ DENC   =    -22743.18315430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.04308271
  PAW double counting   =     64051.53110796   -66887.36651518
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4448.58432027
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -301.45982390 eV

  energy without entropy =     -301.45982390  energy(sigma->0) =     -301.45982390


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




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


    POTLOK:  cpu time    0.2900: real time    0.2918
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time   20.9962: real time   21.1148
 BZINTS: Fermi energy:  6.803714;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.380144
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6841: real time    0.6877
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time   22.0065: real time   22.1307

 eigenvalue-minimisations  :  6008
 total energy-change (2. order) : 0.5743955E+00  (-0.1764743E+01)
 number of electron     452.9999951 magnetization      10.8693117
 augmentation part      132.7654877 magnetization       9.3195914

 Broyden mixing:
  rms(total) = 0.22215E+01    rms(broyden)= 0.22199E+01
  rms(prec ) = 0.31667E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6244
  1.5380  0.7299  0.5228  0.5228  0.2881  0.1444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.90600688
  -Hartree energ DENC   =    -22768.13689510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.14999424
  PAW double counting   =     64028.71429591   -66870.89610850
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4416.81669008
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.88542835 eV

  energy without entropy =     -300.88542835  energy(sigma->0) =     -300.88542835


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




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


    POTLOK:  cpu time    0.2804: real time    0.2819
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time   20.5790: real time   20.6895
 BZINTS: Fermi energy:  6.819932;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.226387
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6871: real time    0.6902
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time   21.5834: real time   21.6986

 eigenvalue-minimisations  :  5936
 total energy-change (2. order) : 0.1128489E+01  (-0.8332765E+00)
 number of electron     452.9999926 magnetization       7.6541763
 augmentation part      132.1005431 magnetization       6.6815611

 Broyden mixing:
  rms(total) = 0.16283E+01    rms(broyden)= 0.16269E+01
  rms(prec ) = 0.23011E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6560
  1.3472  1.3472  0.5347  0.5347  0.5270  0.1607  0.1405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.90600688
  -Hartree energ DENC   =    -22790.18086555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.65681701
  PAW double counting   =     63797.01931262   -66644.73703947
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4388.61513867
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.75693888 eV

  energy without entropy =     -299.75693888  energy(sigma->0) =     -299.75693888


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




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


    POTLOK:  cpu time    0.3024: real time    0.3047
    SETDIJ:  cpu time    0.0276: real time    0.0278
     EDDAV:  cpu time   21.0512: real time   21.1679
 BZINTS: Fermi energy:  6.929297;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.472660
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6986: real time    0.7020
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time   22.0910: real time   22.2138

 eigenvalue-minimisations  :  6128
 total energy-change (2. order) : 0.2079301E+00  (-0.6110365E+00)
 number of electron     452.9999931 magnetization       6.6732175
 augmentation part      132.1916907 magnetization       5.5195443

 Broyden mixing:
  rms(total) = 0.81853E+00    rms(broyden)= 0.81732E+00
  rms(prec ) = 0.10590E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6420
  1.4314  1.4314  0.5602  0.5602  0.4566  0.3969  0.1589  0.1403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.90600688
  -Hartree energ DENC   =    -22798.03973509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.83671803
  PAW double counting   =     63580.74460284   -66429.61350449
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4379.57706523
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.54900877 eV

  energy without entropy =     -299.54900877  energy(sigma->0) =     -299.54900877


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




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


    POTLOK:  cpu time    0.2989: real time    0.3008
    SETDIJ:  cpu time    0.0281: real time    0.0282
     EDDAV:  cpu time   20.7945: real time   20.9074
 BZINTS: Fermi energy:  6.935524;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.443639
       DOS:  cpu time    0.0032: real time    0.0033
    CHARGE:  cpu time    0.6919: real time    0.6952
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time   21.8247: real time   21.9429

 eigenvalue-minimisations  :  6040
 total energy-change (2. order) : 0.4696133E-01  (-0.1947142E+00)
 number of electron     452.9999942 magnetization       5.1112755
 augmentation part      132.1658396 magnetization       4.1652342

 Broyden mixing:
  rms(total) = 0.57778E+00    rms(broyden)= 0.57739E+00
  rms(prec ) = 0.71383E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6320
  1.5082  1.5082  0.6226  0.6226  0.4686  0.4686  0.1410  0.1606  0.1880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.90600688
  -Hartree energ DENC   =    -22800.31104573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.87958718
  PAW double counting   =     63501.14974936   -66349.52536079
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4377.79495263
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.50204744 eV

  energy without entropy =     -299.50204744  energy(sigma->0) =     -299.50204744


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




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


    POTLOK:  cpu time    0.3137: real time    0.3158
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time   20.4684: real time   20.5769
 BZINTS: Fermi energy:  6.946194;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.498782
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6921: real time    0.6953
    MIXING:  cpu time    0.0089: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time   21.5122: real time   21.6263

 eigenvalue-minimisations  :  5912
 total energy-change (2. order) :-0.4618050E-01  (-0.3694584E-01)
 number of electron     452.9999938 magnetization       2.7450400
 augmentation part      132.1977736 magnetization       1.9192198

 Broyden mixing:
  rms(total) = 0.35498E+00    rms(broyden)= 0.35492E+00
  rms(prec ) = 0.39492E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7261
  1.7261  1.7261  0.8907  0.8907  0.5139  0.5139  0.5183  0.1406  0.1544  0.1860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.90600688
  -Hartree energ DENC   =    -22804.67695339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.93626655
  PAW double counting   =     63398.12856786   -66244.99131764
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4375.04476650
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.54822794 eV

  energy without entropy =     -299.54822794  energy(sigma->0) =     -299.54822794


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




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


    POTLOK:  cpu time    0.3092: real time    0.3112
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time   20.5610: real time   20.6777
 BZINTS: Fermi energy:  6.950303;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.480086
       DOS:  cpu time    0.0033: real time    0.0033
    CHARGE:  cpu time    0.6884: real time    0.6919
    MIXING:  cpu time    0.0093: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time   21.5980: real time   21.7203

 eigenvalue-minimisations  :  5928
 total energy-change (2. order) :-0.1333662E+00  (-0.3814831E-01)
 number of electron     452.9999936 magnetization       2.1094299
 augmentation part      132.1384018 magnetization       1.6015869

 Broyden mixing:
  rms(total) = 0.35077E+00    rms(broyden)= 0.35066E+00
  rms(prec ) = 0.49202E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7207
  1.8176  1.8176  0.9372  0.9372  0.5208  0.5208  0.4484  0.4484  0.1406  0.1546
  0.1851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.90600688
  -Hartree energ DENC   =    -22814.13605745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.11086336
  PAW double counting   =     63274.36775900   -66118.79463282
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4368.32950140
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.68159413 eV

  energy without entropy =     -299.68159413  energy(sigma->0) =     -299.68159413


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




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


    POTLOK:  cpu time    0.3038: real time    0.3058
    SETDIJ:  cpu time    0.0281: real time    0.0282
     EDDAV:  cpu time   20.4090: real time   20.5185
 BZINTS: Fermi energy:  6.956093;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.495543
       DOS:  cpu time    0.0028: real time    0.0028
    CHARGE:  cpu time    0.6937: real time    0.6968
    MIXING:  cpu time    0.0099: real time    0.0100
    --------------------------------------------
      LOOP:  cpu time   21.4474: real time   21.5621

 eigenvalue-minimisations  :  5880
 total energy-change (2. order) : 0.4535412E-01  (-0.2511068E-01)
 number of electron     452.9999938 magnetization       1.5780505
 augmentation part      132.1050327 magnetization       1.1514775

 Broyden mixing:
  rms(total) = 0.18230E+00    rms(broyden)= 0.18211E+00
  rms(prec ) = 0.24718E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7348
  2.1606  1.5446  1.0989  1.0989  0.6076  0.6076  0.5087  0.5087  0.1406  0.1544
  0.1840  0.2031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.90600688
  -Hartree energ DENC   =    -22816.95784477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.17304231
  PAW double counting   =     63263.88691832   -66107.82750942
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4366.01082162
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.63624001 eV

  energy without entropy =     -299.63624001  energy(sigma->0) =     -299.63624001


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




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


    POTLOK:  cpu time    0.3155: real time    0.3173
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time   20.1539: real time   20.2612
 BZINTS: Fermi energy:  6.965278;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.503064
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6980: real time    0.7014
    MIXING:  cpu time    0.0099: real time    0.0100
    --------------------------------------------
      LOOP:  cpu time   21.2073: real time   21.3199

 eigenvalue-minimisations  :  5800
 total energy-change (2. order) : 0.1408581E-02  (-0.4666808E-02)
 number of electron     452.9999937 magnetization       1.2633756
 augmentation part      132.0290251 magnetization       0.9192621

 Broyden mixing:
  rms(total) = 0.79822E-01    rms(broyden)= 0.79761E-01
  rms(prec ) = 0.91009E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7738
  2.5137  1.4551  1.4551  1.0317  0.6904  0.6904  0.5126  0.5126  0.5231  0.1406
  0.1544  0.1836  0.1961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.90600688
  -Hartree energ DENC   =    -22819.65588138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.23173419
  PAW double counting   =     63295.59917522   -66139.34011804
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4363.56971660
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.63483143 eV

  energy without entropy =     -299.63483143  energy(sigma->0) =     -299.63483143


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




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


    POTLOK:  cpu time    0.2969: real time    0.2984
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time   20.4466: real time   20.5584
 BZINTS: Fermi energy:  6.966557;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.504624
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7106: real time    0.7142
    MIXING:  cpu time    0.0112: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time   21.4948: real time   21.6119

 eigenvalue-minimisations  :  5896
 total energy-change (2. order) :-0.4985678E-02  (-0.9459730E-03)
 number of electron     452.9999938 magnetization       1.0039996
 augmentation part      132.0188326 magnetization       0.7129392

 Broyden mixing:
  rms(total) = 0.56832E-01    rms(broyden)= 0.56789E-01
  rms(prec ) = 0.65003E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8301
  2.7820  1.6488  1.6488  0.9447  0.8608  0.8608  0.5843  0.5843  0.5157  0.5157
  0.1406  0.1544  0.1839  0.1961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.90600688
  -Hartree energ DENC   =    -22820.15642269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.24467511
  PAW double counting   =     63300.22744829   -66143.80623187
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4363.24926113
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.63981711 eV

  energy without entropy =     -299.63981711  energy(sigma->0) =     -299.63981711


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




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


    POTLOK:  cpu time    0.3096: real time    0.3119
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time   21.8655: real time   21.9843
 BZINTS: Fermi energy:  6.968499;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.506704
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.7128: real time    0.7165
    MIXING:  cpu time    0.0115: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time   22.9294: real time   23.0544

 eigenvalue-minimisations  :  6448
 total energy-change (2. order) :-0.3911279E-02  (-0.2359290E-03)
 number of electron     452.9999938 magnetization       0.7979715
 augmentation part      132.0073216 magnetization       0.5643822

 Broyden mixing:
  rms(total) = 0.38033E-01    rms(broyden)= 0.37949E-01
  rms(prec ) = 0.43754E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9077
  3.2170  1.8302  1.8302  1.2775  0.9708  0.9708  0.6367  0.6367  0.5125  0.5125
  0.5458  0.1406  0.1544  0.1839  0.1960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.90600688
  -Hartree energ DENC   =    -22820.70304198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.26796707
  PAW double counting   =     63283.82235293   -66127.37990911
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.75107248
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64372839 eV

  energy without entropy =     -299.64372839  energy(sigma->0) =     -299.64372839


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




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


    POTLOK:  cpu time    0.3166: real time    0.3185
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   22.7912: real time   22.9153
 BZINTS: Fermi energy:  6.970179;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.508155
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.7088: real time    0.7123
    MIXING:  cpu time    0.0125: real time    0.0126
    --------------------------------------------
      LOOP:  cpu time   23.8595: real time   23.9894

 eigenvalue-minimisations  :  6784
 total energy-change (2. order) :-0.2350538E-02  (-0.1251180E-03)
 number of electron     452.9999938 magnetization       0.6347361
 augmentation part      131.9946944 magnetization       0.4442817

 Broyden mixing:
  rms(total) = 0.22991E-01    rms(broyden)= 0.22890E-01
  rms(prec ) = 0.25649E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9443
  3.3978  2.0096  2.0096  1.1915  1.1915  0.9636  0.7129  0.7129  0.5156  0.5156
  0.6069  0.6069  0.1406  0.1544  0.1839  0.1960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.90600688
  -Hartree energ DENC   =    -22821.10160223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.28573525
  PAW double counting   =     63263.70858788   -66107.33355370
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.30522130
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64607893 eV

  energy without entropy =     -299.64607893  energy(sigma->0) =     -299.64607893


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




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


    POTLOK:  cpu time    0.3175: real time    0.3196
    SETDIJ:  cpu time    0.0275: real time    0.0276
     EDDAV:  cpu time   22.5780: real time   22.7011
 BZINTS: Fermi energy:  6.971121;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.508983
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7091: real time    0.7124
    MIXING:  cpu time    0.0113: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time   23.6464: real time   23.7753

 eigenvalue-minimisations  :  6704
 total energy-change (2. order) :-0.1252386E-02  (-0.5789139E-04)
 number of electron     452.9999938 magnetization       0.3939248
 augmentation part      131.9855274 magnetization       0.2317937

 Broyden mixing:
  rms(total) = 0.16282E-01    rms(broyden)= 0.16220E-01
  rms(prec ) = 0.18413E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0184
  4.0854  2.2146  2.2146  1.2985  1.2985  0.9434  0.9434  0.6878  0.6878  0.5148
  0.5148  0.6526  0.5822  0.1406  0.1544  0.1839  0.1960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.90600688
  -Hartree energ DENC   =    -22821.32834473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.29202347
  PAW double counting   =     63256.75189119   -66100.44623048
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.01664593
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64733131 eV

  energy without entropy =     -299.64733131  energy(sigma->0) =     -299.64733131


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




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


    POTLOK:  cpu time    0.3191: real time    0.3209
    SETDIJ:  cpu time    0.0272: real time    0.0273
     EDDAV:  cpu time   21.3368: real time   21.4530
 BZINTS: Fermi energy:  6.971709;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.510210
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.7133: real time    0.7169
    MIXING:  cpu time    0.0126: real time    0.0127
    --------------------------------------------
      LOOP:  cpu time   22.4121: real time   22.5340

 eigenvalue-minimisations  :  6256
 total energy-change (2. order) :-0.1732641E-02  (-0.7817058E-04)
 number of electron     452.9999938 magnetization       0.3348677
 augmentation part      131.9833451 magnetization       0.2265767

 Broyden mixing:
  rms(total) = 0.92161E-02    rms(broyden)= 0.89852E-02
  rms(prec ) = 0.92621E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0227
  4.3805  2.2558  2.2558  1.4285  1.0469  1.0469  0.9388  0.9388  0.5153  0.5153
  0.6351  0.6351  0.5705  0.5705  0.1406  0.1544  0.1839  0.1960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.90600688
  -Hartree energ DENC   =    -22821.32134422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.29278356
  PAW double counting   =     63247.76859776   -66091.53081743
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.95825880
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64906395 eV

  energy without entropy =     -299.64906395  energy(sigma->0) =     -299.64906395


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




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


    POTLOK:  cpu time    0.3216: real time    0.3237
    SETDIJ:  cpu time    0.0274: real time    0.0275
     EDDAV:  cpu time   20.4575: real time   20.5678
 BZINTS: Fermi energy:  6.971839;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.510462
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7153: real time    0.7189
    MIXING:  cpu time    0.0127: real time    0.0128
    --------------------------------------------
      LOOP:  cpu time   21.5376: real time   21.6537

 eigenvalue-minimisations  :  5912
 total energy-change (2. order) :-0.4319816E-03  (-0.3531114E-04)
 number of electron     452.9999938 magnetization       0.2781704
 augmentation part      131.9815398 magnetization       0.1822173

 Broyden mixing:
  rms(total) = 0.76849E-02    rms(broyden)= 0.76368E-02
  rms(prec ) = 0.80615E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0298
  4.7103  2.3329  2.3329  1.3147  1.3147  1.0097  1.0097  0.8638  0.6248  0.6248
  0.5154  0.5154  0.5926  0.5926  0.5374  0.1406  0.1544  0.1839  0.1960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.90600688
  -Hartree energ DENC   =    -22821.31542288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.29147888
  PAW double counting   =     63246.19111810   -66089.97305548
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.94358973
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64949594 eV

  energy without entropy =     -299.64949594  energy(sigma->0) =     -299.64949594


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




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


    POTLOK:  cpu time    0.3186: real time    0.3209
    SETDIJ:  cpu time    0.0275: real time    0.0276
     EDDAV:  cpu time   17.1512: real time   17.2618
 BZINTS: Fermi energy:  6.971770;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.510717
       DOS:  cpu time    0.0028: real time    0.0028
    CHARGE:  cpu time    0.7082: real time    0.7125
    MIXING:  cpu time    0.0137: real time    0.0138
    --------------------------------------------
      LOOP:  cpu time   18.2219: real time   18.3394

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) :-0.3386494E-03  (-0.7315406E-05)
 number of electron     452.9999938 magnetization       0.1927880
 augmentation part      131.9827543 magnetization       0.1099056

 Broyden mixing:
  rms(total) = 0.66321E-02    rms(broyden)= 0.66058E-02
  rms(prec ) = 0.70135E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1352
  5.4070  2.5607  2.5607  1.7130  1.4389  1.4389  0.9839  0.9839  0.7800  0.7800
  0.6376  0.6376  0.5149  0.5149  0.5569  0.5192  0.1406  0.1544  0.1839  0.1960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.90600688
  -Hartree energ DENC   =    -22821.27224751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.28920871
  PAW double counting   =     63245.90424973   -66089.68350043
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.98752027
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.64983458 eV

  energy without entropy =     -299.64983458  energy(sigma->0) =     -299.64983458


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




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


    POTLOK:  cpu time    0.3203: real time    0.3227
    SETDIJ:  cpu time    0.0274: real time    0.0276
     EDDAV:  cpu time   20.8669: real time   21.0037
 BZINTS: Fermi energy:  6.971794;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.511285
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.7111: real time    0.7154
    MIXING:  cpu time    0.0135: real time    0.0144
    --------------------------------------------
      LOOP:  cpu time   21.9424: real time   22.0870

 eigenvalue-minimisations  :  6104
 total energy-change (2. order) :-0.6308302E-03  (-0.5571131E-04)
 number of electron     452.9999938 magnetization       0.1129178
 augmentation part      131.9824095 magnetization       0.0542895

 Broyden mixing:
  rms(total) = 0.49968E-02    rms(broyden)= 0.49022E-02
  rms(prec ) = 0.50948E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2556
  7.2219  3.2544  2.4743  1.5547  1.5547  1.4569  1.4569  0.9433  0.9433  0.7380
  0.7380  0.6144  0.6144  0.5149  0.5149  0.5494  0.5494  0.1406  0.1544  0.1839
  0.1960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.90600688
  -Hartree energ DENC   =    -22821.22580748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.28561704
  PAW double counting   =     63243.96426296   -66087.74308255
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.03143056
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.65046541 eV

  energy without entropy =     -299.65046541  energy(sigma->0) =     -299.65046541


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




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


    POTLOK:  cpu time    0.3181: real time    0.3201
    SETDIJ:  cpu time    0.0274: real time    0.0275
     EDDAV:  cpu time   21.3924: real time   21.5123
 BZINTS: Fermi energy:  6.971654;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.511617
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7098: real time    0.7134
    MIXING:  cpu time    0.0122: real time    0.0122
    --------------------------------------------
      LOOP:  cpu time   22.4630: real time   22.5886

 eigenvalue-minimisations  :  6288
 total energy-change (2. order) :-0.4059291E-03  (-0.6906553E-04)
 number of electron     452.9999938 magnetization       0.0567332
 augmentation part      131.9837572 magnetization       0.0193839

 Broyden mixing:
  rms(total) = 0.36351E-02    rms(broyden)= 0.34853E-02
  rms(prec ) = 0.37515E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4585
 11.1772  3.9602  2.2768  2.2768  1.5478  1.5478  1.0186  1.0186  0.9880  0.8150
  0.7253  0.7253  0.5149  0.5149  0.6080  0.6080  0.5448  0.5448  0.1406  0.1544
  0.1839  0.1960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.90600688
  -Hartree energ DENC   =    -22821.15884130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.28266750
  PAW double counting   =     63242.43153619   -66086.20592085
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.10028806
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.65087134 eV

  energy without entropy =     -299.65087134  energy(sigma->0) =     -299.65087134


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




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


    POTLOK:  cpu time    0.3107: real time    0.3125
    SETDIJ:  cpu time    0.0273: real time    0.0273
     EDDAV:  cpu time   21.2868: real time   21.4037
 BZINTS: Fermi energy:  6.971646;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.511921
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7150: real time    0.7186
    MIXING:  cpu time    0.0148: real time    0.0149
    --------------------------------------------
      LOOP:  cpu time   22.3576: real time   22.4801

 eigenvalue-minimisations  :  6240
 total energy-change (2. order) :-0.3416821E-03  (-0.7345424E-04)
 number of electron     452.9999938 magnetization       0.0470655
 augmentation part      131.9839715 magnetization       0.0275864

 Broyden mixing:
  rms(total) = 0.24244E-02    rms(broyden)= 0.22131E-02
  rms(prec ) = 0.23532E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5176
 12.4085  4.3184  2.3069  2.3069  1.6160  1.6160  1.0945  1.0945  0.9141  0.9141
  0.8115  0.8115  0.1406  0.1544  0.1839  0.1960  0.5149  0.5149  0.6303  0.6303
  0.6364  0.5447  0.5447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.90600688
  -Hartree energ DENC   =    -22821.13943647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.28172008
  PAW double counting   =     63240.64342026   -66084.41350188
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.12339020
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.65121303 eV

  energy without entropy =     -299.65121303  energy(sigma->0) =     -299.65121303


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




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


    POTLOK:  cpu time    0.3213: real time    0.3231
    SETDIJ:  cpu time    0.0277: real time    0.0278
     EDDAV:  cpu time   19.9593: real time   20.0689
 BZINTS: Fermi energy:  6.971717;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.511999
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7116: real time    0.7152
    MIXING:  cpu time    0.0154: real time    0.0155
    --------------------------------------------
      LOOP:  cpu time   21.0382: real time   21.1535

 eigenvalue-minimisations  :  5792
 total energy-change (2. order) :-0.1130080E-03  (-0.2258416E-04)
 number of electron     452.9999938 magnetization       0.0188336
 augmentation part      131.9829048 magnetization       0.0031188

 Broyden mixing:
  rms(total) = 0.18754E-02    rms(broyden)= 0.18064E-02
  rms(prec ) = 0.19455E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5603
 13.4839  4.4819  2.5703  1.9905  1.9905  1.3990  1.3990  1.1240  1.1240  0.8967
  0.8967  0.1406  0.1544  0.1839  0.1960  0.7329  0.7329  0.5149  0.5149  0.6252
  0.6252  0.5859  0.5418  0.5418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.90600688
  -Hartree energ DENC   =    -22821.16578140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.28242339
  PAW double counting   =     63241.64899114   -66085.42001844
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.09691591
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.65132603 eV

  energy without entropy =     -299.65132603  energy(sigma->0) =     -299.65132603


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




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


    POTLOK:  cpu time    0.3048: real time    0.3067
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time   16.9064: real time   17.0010
 BZINTS: Fermi energy:  6.971720;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.512094
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.6992: real time    0.7029
    MIXING:  cpu time    0.0136: real time    0.0136
    --------------------------------------------
      LOOP:  cpu time   17.9534: real time   18.0538

 eigenvalue-minimisations  :  4832
 total energy-change (2. order) :-0.9832103E-04  (-0.2192311E-04)
 number of electron     452.9999938 magnetization       0.0114850
 augmentation part      131.9829718 magnetization       0.0048395

 Broyden mixing:
  rms(total) = 0.11192E-02    rms(broyden)= 0.99080E-03
  rms(prec ) = 0.10542E-02
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5737
 13.8168  4.7733  2.6210  2.1230  2.1230  1.4704  1.4704  1.0969  1.0969  0.9654
  0.9654  0.1406  0.1544  0.1839  0.1960  0.7753  0.7753  0.5149  0.5149  0.6270
  0.6270  0.6351  0.5941  0.5403  0.5403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.90600688
  -Hartree energ DENC   =    -22821.16049869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.28224070
  PAW double counting   =     63242.17079752   -66085.94193615
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.10200292
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.65142436 eV

  energy without entropy =     -299.65142436  energy(sigma->0) =     -299.65142436


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




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


    POTLOK:  cpu time    0.3171: real time    0.3192
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time   15.0971: real time   15.1769
 BZINTS: Fermi energy:  6.971737;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.512112
       DOS:  cpu time    0.0030: real time    0.0031
    CHARGE:  cpu time    0.6888: real time    0.6917
    MIXING:  cpu time    0.0152: real time    0.0153
    --------------------------------------------
      LOOP:  cpu time   16.1481: real time   16.2332

 eigenvalue-minimisations  :  4440
 total energy-change (2. order) :-0.2425600E-04  (-0.7967194E-05)
 number of electron     452.9999938 magnetization       0.0027169
 augmentation part      131.9827140 magnetization      -0.0010503

 Broyden mixing:
  rms(total) = 0.71733E-03    rms(broyden)= 0.65265E-03
  rms(prec ) = 0.73022E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5925
 14.5536  4.8724  2.3813  2.3044  2.3044  1.5383  1.5383  1.0725  1.0725  1.0330
  1.0330  0.9795  0.7644  0.7644  0.1406  0.1544  0.1839  0.1960  0.6289  0.6289
  0.5149  0.5149  0.6075  0.5613  0.5314  0.5314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.90600688
  -Hartree energ DENC   =    -22821.16112452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.28223170
  PAW double counting   =     63242.47435624   -66086.24754067
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.09934654
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.65144861 eV

  energy without entropy =     -299.65144861  energy(sigma->0) =     -299.65144861


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




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


    POTLOK:  cpu time    0.2877: real time    0.2896
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time   10.8979: real time   10.9634
 BZINTS: Fermi energy:  6.971727;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.512111
       DOS:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   11.2149: real time   11.2824

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.3102075E-05  (-0.2889209E-05)
 number of electron     452.9999938 magnetization       0.0027169
 augmentation part      131.9827140 magnetization      -0.0010503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.90600688
  -Hartree energ DENC   =    -22821.15600746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.28198660
  PAW double counting   =     63242.46570029   -66086.23899051
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.10411582
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.65145171 eV

  energy without entropy =     -299.65145171  energy(sigma->0) =     -299.65145171


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




 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 -74.4924       2 -74.3782       3 -74.4924       4 -74.4924       5 -74.3782
       6 -74.3782       7 -74.5013       8 -66.6200       9 -66.5804      10 -66.5746
      11 -66.5502      12 -66.5203      13 -66.5804      14 -66.6200      15 -66.5804
      16 -66.5746      17 -66.6200      18 -66.6200      19 -66.5203      20 -66.6200
      21 -66.6200      22 -66.5746      23 -66.5203      24 -85.3487      25 -85.6251
      26 -84.9796      27 -85.6251      28 -85.3487      29 -85.6251      30 -85.3487
      31 -85.1120      32 -85.4409      33 -85.5837      34 -85.4409      35 -85.5628
      36 -85.5431      37 -85.2930      38 -85.4481      39 -85.5837      40 -85.5431
      41 -85.5628      42 -85.4409      43 -85.2930      44 -85.4481      45 -85.5837
      46 -85.4409      47 -85.5837      48 -85.4409      49 -85.4481      50 -85.5431
      51 -85.4409      52 -85.2930      53 -85.5628      54 -85.5837      55 -85.5837
 
 
 
 E-fermi :   6.9717     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     -51.6830      1.00000
      2     -51.6825      1.00000
      3     -51.6825      1.00000
      4     -51.6815      1.00000
      5     -51.6815      1.00000
      6     -51.6810      1.00000
      7     -51.6385      1.00000
      8     -51.6378      1.00000
      9     -51.6378      1.00000
     10     -51.6356      1.00000
     11     -51.6356      1.00000
     12     -51.6356      1.00000
     13     -51.6351      1.00000
     14     -51.6321      1.00000
     15     -51.6321      1.00000
     16     -51.6232      1.00000
     17     -51.6229      1.00000
     18     -51.6229      1.00000
     19     -51.6217      1.00000
     20     -51.6217      1.00000
     21     -51.6214      1.00000
     22     -51.6130      1.00000
     23     -51.6130      1.00000
     24     -51.6127      1.00000
     25     -51.6127      1.00000
     26     -51.6116      1.00000
     27     -51.6113      1.00000
     28     -51.6111      1.00000
     29     -51.6078      1.00000
     30     -51.6078      1.00000
     31     -51.5764      1.00000
     32     -51.5760      1.00000
     33     -51.5760      1.00000
     34     -51.5736      1.00000
     35     -51.5736      1.00000
     36     -51.5709      1.00000
     37     -51.5707      1.00000
     38     -51.5707      1.00000
     39     -51.5696      1.00000
     40     -51.5686      1.00000
     41     -51.5686      1.00000
     42     -51.5672      1.00000
     43     -51.5672      1.00000
     44     -51.5672      1.00000
     45     -51.5647      1.00000
     46     -51.4802      1.00000
     47     -51.4802      1.00000
     48     -51.4802      1.00000
     49      -8.7726      1.00000
     50      -7.9582      1.00000
     51      -7.9582      1.00000
     52      -7.9458      1.00000
     53      -7.8252      1.00000
     54      -7.8252      1.00000
     55      -7.7595      1.00000
     56      -7.1608      1.00000
     57      -6.9402      1.00000
     58      -6.9402      1.00000
     59      -6.8547      1.00000
     60      -6.8547      1.00000
     61      -6.7754      1.00000
     62      -6.7617      1.00000
     63      -6.7508      1.00000
     64      -6.7508      1.00000
     65      -6.7420      1.00000
     66      -6.7420      1.00000
     67      -6.5246      1.00000
     68      -6.4804      1.00000
     69      -6.4804      1.00000
     70      -6.4455      1.00000
     71      -6.3269      1.00000
     72      -6.3269      1.00000
     73      -6.2642      1.00000
     74      -6.1841      1.00000
     75      -6.1570      1.00000
     76      -6.1570      1.00000
     77      -5.9952      1.00000
     78      -5.9952      1.00000
     79      -5.9601      1.00000
     80      -5.7064      1.00000
     81      -1.5498      1.00000
     82      -0.7441      1.00000
     83      -0.4744      1.00000
     84      -0.2260      1.00000
     85      -0.2260      1.00000
     86       0.0254      1.00000
     87       0.0254      1.00000
     88       0.1442      1.00000
     89       0.1540      1.00000
     90       0.1540      1.00000
     91       0.4552      1.00000
     92       0.4552      1.00000
     93       0.4968      1.00000
     94       0.5940      1.00000
     95       0.5940      1.00000
     96       0.9347      1.00000
     97       0.9421      1.00000
     98       0.9421      1.00000
     99       1.0217      1.00000
    100       1.0217      1.00000
    101       1.0488      1.00000
    102       1.1712      1.00000
    103       1.1792      1.00000
    104       1.1792      1.00000
    105       1.3537      1.00000
    106       1.6422      1.00000
    107       1.6422      1.00000
    108       1.7472      1.00000
    109       1.8119      1.00000
    110       1.8119      1.00000
    111       1.8991      1.00000
    112       1.9163      1.00000
    113       1.9163      1.00000
    114       1.9326      1.00000
    115       1.9381      1.00000
    116       1.9381      1.00000
    117       1.9474      1.00000
    118       2.0055      1.00000
    119       2.0097      1.00000
    120       2.0097      1.00000
    121       2.0607      1.00000
    122       2.0607      1.00000
    123       2.0907      1.00000
    124       2.1258      1.00000
    125       2.1943      1.00000
    126       2.1943      1.00000
    127       2.2627      1.00000
    128       2.2784      1.00000
    129       2.2784      1.00000
    130       2.3640      1.00000
    131       2.3640      1.00000
    132       2.4852      1.00000
    133       2.4852      1.00000
    134       2.5100      1.00000
    135       2.5100      1.00000
    136       2.8738      1.00000
    137       2.9028      1.00000
    138       2.9028      1.00000
    139       2.9034      1.00000
    140       2.9362      1.00000
    141       2.9613      1.00000
    142       2.9613      1.00000
    143       2.9852      1.00000
    144       2.9905      1.00000
    145       2.9905      1.00000
    146       3.0175      1.00000
    147       3.0414      1.00000
    148       3.0414      1.00000
    149       3.1509      1.00000
    150       3.1509      1.00000
    151       3.2120      1.00000
    152       3.2666      1.00000
    153       3.2666      1.00000
    154       3.3036      1.00000
    155       3.4008      1.00000
    156       3.4008      1.00000
    157       3.4517      1.00000
    158       3.6413      1.00000
    159       3.8940      1.00000
    160       3.9669      1.00000
    161       3.9669      1.00000
    162       4.0579      1.00000
    163       4.0579      1.00000
    164       4.1890      1.00000
    165       4.1895      1.00000
    166       4.1895      1.00000
    167       4.2694      1.00000
    168       4.4371      1.00000
    169       4.5476      1.00000
    170       4.5476      1.00000
    171       4.6353      1.00000
    172       4.7216      1.00000
    173       4.7216      1.00000
    174       4.7793      1.00000
    175       4.7793      1.00000
    176       4.8885      1.00000
    177       5.1176      1.00000
    178       5.1176      1.00000
    179       5.1635      1.00000
    180       5.1635      1.00000
    181       5.1746      1.00000
    182       5.2725      1.00000
    183       5.3029      1.00000
    184       5.3029      1.00000
    185       5.3225      1.00000
    186       5.5606      1.00000
    187       5.5906      1.00000
    188       5.5906      1.00000
    189       5.6006      1.00000
    190       5.6145      1.00000
    191       5.6166      1.00000
    192       5.6166      1.00000
    193       5.6227      1.00000
    194       5.6227      1.00000
    195       5.6382      1.00000
    196       5.6447      1.00000
    197       5.6447      1.00000
    198       5.6719      1.00000
    199       5.6719      1.00000
    200       5.6748      1.00000
    201       5.6791      1.00000
    202       5.6981      1.00000
    203       5.6981      1.00000
    204       5.7537      1.00000
    205       5.7537      1.00000
    206       5.7552      1.00000
    207       5.7673      1.00000
    208       5.8337      1.00000
    209       5.8337      1.00000
    210       5.9003      1.00000
    211       5.9003      1.00000
    212       5.9756      1.00000
    213       6.0066      1.00000
    214       6.0066      1.00000
    215       6.0241      1.00000
    216       6.0895      1.00000
    217       6.0899      1.00000
    218       6.0899      1.00000
    219       6.2365      1.00000
    220       6.2365      1.00000
    221       6.2834      1.00000
    222       6.3436      1.00000
    223       6.3436      1.00000
    224       6.3467      1.00000
    225       6.4010      1.11322
    226       6.5383      1.21349
    227       6.5923      1.18097
    228       6.5923      1.22759
    229       6.6215      0.93329
    230       6.6215      0.77398
    231       6.7465      0.42649
    232       6.7970      0.25505
    233       6.7970      0.20311
    234       6.9427      0.00536
    235       6.9427      0.00460
    236       6.9556      0.00109
    237       7.9816      0.00000
    238       7.9816      0.00000
    239       7.9854      0.00000
    240       7.9892      0.00000
    241       7.9892      0.00000
    242       8.0668      0.00000
    243       8.0668      0.00000
    244       8.0731      0.00000
    245       8.0823      0.00000
    246       8.1418      0.00000
    247       8.1839      0.00000
    248       8.1839      0.00000
    249       8.2020      0.00000
    250       8.2166      0.00000
    251       8.2166      0.00000
    252       8.3623      0.00000
    253       8.3623      0.00000
    254       8.4396      0.00000
    255       8.4459      0.00000
    256       8.4459      0.00000
    257       8.5580      0.00000
    258       9.1120      0.00000
    259       9.2855      0.00000
    260       9.2855      0.00000
    261       9.8224      0.00000
    262      10.7858      0.00000
    263      10.7858      0.00000
    264      10.8241      0.00000
    265      11.0166      0.00000
    266      11.0166      0.00000
    267      11.1969      0.00000
    268      11.1969      0.00000
    269      11.2340      0.00000
    270      11.4062      0.00000
    271      11.5482      0.00000
    272      11.5482      0.00000
    273      11.6190      0.00000
    274      11.6190      0.00000
    275      11.7477      0.00000
    276      11.9941      0.00000
    277      12.0484      0.00000
    278      12.1648      0.00000
    279      12.1648      0.00000
    280      12.2289      0.00000
    281      12.2289      0.00000
    282      12.4221      0.00000
    283      12.5966      0.00000
    284      12.6056      0.00000
    285      12.6056      0.00000
    286      12.6674      0.00000
    287      12.7116      0.00000
    288      12.7116      0.00000
    289      12.9541      0.00000
    290      12.9541      0.00000
    291      12.9920      0.00000
    292      12.9920      0.00000
    293      13.0159      0.00000
    294      13.0384      0.00000
    295      13.0815      0.00000
    296      13.0815      0.00000
    297      13.0974      0.00000
    298      13.1782      0.00000
    299      13.1782      0.00000
    300      13.3570      0.00000
    301      13.3749      0.00000
    302      13.3749      0.00000
    303      13.6612      0.00000
    304      13.6612      0.00000
    305      13.6741      0.00000
    306      13.7558      0.00000
    307      13.7558      0.00000
    308      13.7782      0.00000
    309      14.3343      0.00000
    310      14.3343      0.00000
    311      14.3611      0.00000
    312      14.5173      0.00000
    313      14.5173      0.00000
    314      14.7541      0.00000
    315      14.7541      0.00000
    316      14.8325      0.00000
    317      14.8692      0.00000
    318      14.9618      0.00000
    319      14.9618      0.00000
    320      14.9675      0.00000
    321      15.0503      0.00000
    322      15.0503      0.00000
    323      15.1907      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6830      1.00000
      2     -51.6825      1.00000
      3     -51.6825      1.00000
      4     -51.6815      1.00000
      5     -51.6815      1.00000
      6     -51.6810      1.00000
      7     -51.6382      1.00000
      8     -51.6380      1.00000
      9     -51.6378      1.00000
     10     -51.6366      1.00000
     11     -51.6356      1.00000
     12     -51.6351      1.00000
     13     -51.6347      1.00000
     14     -51.6322      1.00000
     15     -51.6321      1.00000
     16     -51.6231      1.00000
     17     -51.6229      1.00000
     18     -51.6228      1.00000
     19     -51.6217      1.00000
     20     -51.6217      1.00000
     21     -51.6214      1.00000
     22     -51.6130      1.00000
     23     -51.6130      1.00000
     24     -51.6127      1.00000
     25     -51.6127      1.00000
     26     -51.6116      1.00000
     27     -51.6113      1.00000
     28     -51.6111      1.00000
     29     -51.6078      1.00000
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    317      14.5900      0.00000
    318      14.6724      0.00000
    319      14.7531      0.00000
    320      14.8544      0.00000
    321      14.8892      0.00000
    322      14.9760      0.00000
    323      15.0789      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6829      1.00000
      2     -51.6825      1.00000
      3     -51.6825      1.00000
      4     -51.6815      1.00000
      5     -51.6815      1.00000
      6     -51.6810      1.00000
      7     -51.6385      1.00000
      8     -51.6378      1.00000
      9     -51.6378      1.00000
     10     -51.6357      1.00000
     11     -51.6356      1.00000
     12     -51.6356      1.00000
     13     -51.6351      1.00000
     14     -51.6321      1.00000
     15     -51.6321      1.00000
     16     -51.6232      1.00000
     17     -51.6229      1.00000
     18     -51.6229      1.00000
     19     -51.6217      1.00000
     20     -51.6217      1.00000
     21     -51.6214      1.00000
     22     -51.6130      1.00000
     23     -51.6130      1.00000
     24     -51.6127      1.00000
     25     -51.6127      1.00000
     26     -51.6116      1.00000
     27     -51.6113      1.00000
     28     -51.6111      1.00000
     29     -51.6078      1.00000
     30     -51.6078      1.00000
     31     -51.5764      1.00000
     32     -51.5760      1.00000
     33     -51.5760      1.00000
     34     -51.5736      1.00000
     35     -51.5736      1.00000
     36     -51.5709      1.00000
     37     -51.5707      1.00000
     38     -51.5707      1.00000
     39     -51.5696      1.00000
     40     -51.5686      1.00000
     41     -51.5686      1.00000
     42     -51.5672      1.00000
     43     -51.5672      1.00000
     44     -51.5672      1.00000
     45     -51.5647      1.00000
     46     -51.4802      1.00000
     47     -51.4802      1.00000
     48     -51.4802      1.00000
     49      -8.2652      1.00000
     50      -8.2557      1.00000
     51      -8.2557      1.00000
     52      -8.2400      1.00000
     53      -7.7798      1.00000
     54      -7.7798      1.00000
     55      -7.7068      1.00000
     56      -7.5595      1.00000
     57      -6.8126      1.00000
     58      -6.8126      1.00000
     59      -6.7947      1.00000
     60      -6.7533      1.00000
     61      -6.6099      1.00000
     62      -6.6099      1.00000
     63      -6.5842      1.00000
     64      -6.5842      1.00000
     65      -6.5810      1.00000
     66      -6.5471      1.00000
     67      -6.5471      1.00000
     68      -6.4521      1.00000
     69      -6.4521      1.00000
     70      -6.4383      1.00000
     71      -6.3997      1.00000
     72      -6.3997      1.00000
     73      -6.3635      1.00000
     74      -6.3091      1.00000
     75      -6.3091      1.00000
     76      -6.1387      1.00000
     77      -6.1387      1.00000
     78      -6.1254      1.00000
     79      -5.9363      1.00000
     80      -5.7784      1.00000
     81      -0.7332      1.00000
     82      -0.6428      1.00000
     83      -0.6428      1.00000
     84      -0.4711      1.00000
     85      -0.3720      1.00000
     86      -0.3720      1.00000
     87      -0.0161      1.00000
     88       0.2368      1.00000
     89       0.3136      1.00000
     90       0.3136      1.00000
     91       0.4557      1.00000
     92       0.5157      1.00000
     93       0.5157      1.00000
     94       0.5385      1.00000
     95       0.5385      1.00000
     96       0.5442      1.00000
     97       0.7737      1.00000
     98       0.9513      1.00000
     99       0.9513      1.00000
    100       0.9736      1.00000
    101       1.0331      1.00000
    102       1.0331      1.00000
    103       1.1154      1.00000
    104       1.1154      1.00000
    105       1.1447      1.00000
    106       1.1447      1.00000
    107       1.4326      1.00000
    108       1.4890      1.00000
    109       1.7221      1.00000
    110       1.7221      1.00000
    111       1.8050      1.00000
    112       1.8227      1.00000
    113       1.8227      1.00000
    114       1.8377      1.00000
    115       1.8888      1.00000
    116       1.9515      1.00000
    117       1.9515      1.00000
    118       1.9779      1.00000
    119       1.9779      1.00000
    120       2.0251      1.00000
    121       2.2558      1.00000
    122       2.3550      1.00000
    123       2.3550      1.00000
    124       2.4240      1.00000
    125       2.4404      1.00000
    126       2.4404      1.00000
    127       2.5399      1.00000
    128       2.5399      1.00000
    129       2.5499      1.00000
    130       2.5508      1.00000
    131       2.5508      1.00000
    132       2.5646      1.00000
    133       2.5856      1.00000
    134       2.5856      1.00000
    135       2.6236      1.00000
    136       2.6236      1.00000
    137       2.6245      1.00000
    138       2.7309      1.00000
    139       2.7925      1.00000
    140       2.8296      1.00000
    141       2.8296      1.00000
    142       2.8434      1.00000
    143       2.8637      1.00000
    144       2.8637      1.00000
    145       2.9055      1.00000
    146       2.9055      1.00000
    147       3.0414      1.00000
    148       3.0414      1.00000
    149       3.0545      1.00000
    150       3.1442      1.00000
    151       3.1442      1.00000
    152       3.1566      1.00000
    153       3.3783      1.00000
    154       3.4058      1.00000
    155       3.4058      1.00000
    156       3.6542      1.00000
    157       3.7678      1.00000
    158       3.7678      1.00000
    159       3.7716      1.00000
    160       3.8089      1.00000
    161       3.8089      1.00000
    162       4.0496      1.00000
    163       4.0496      1.00000
    164       4.2978      1.00000
    165       4.4871      1.00000
    166       4.5475      1.00000
    167       4.5475      1.00000
    168       4.5519      1.00000
    169       4.8228      1.00000
    170       4.8543      1.00000
    171       4.8543      1.00000
    172       4.9615      1.00000
    173       4.9615      1.00000
    174       4.9812      1.00000
    175       5.0102      1.00000
    176       5.0102      1.00000
    177       5.1569      1.00000
    178       5.1742      1.00000
    179       5.1742      1.00000
    180       5.1926      1.00000
    181       5.1926      1.00000
    182       5.2138      1.00000
    183       5.2161      1.00000
    184       5.2161      1.00000
    185       5.3403      1.00000
    186       5.3403      1.00000
    187       5.3810      1.00000
    188       5.4639      1.00000
    189       5.4862      1.00000
    190       5.5213      1.00000
    191       5.5213      1.00000
    192       5.5452      1.00000
    193       5.5695      1.00000
    194       5.5695      1.00000
    195       5.6166      1.00000
    196       5.6166      1.00000
    197       5.6328      1.00000
    198       5.6331      1.00000
    199       5.6331      1.00000
    200       5.6406      1.00000
    201       5.6509      1.00000
    202       5.6548      1.00000
    203       5.6548      1.00000
    204       5.6833      1.00000
    205       5.7726      1.00000
    206       5.7740      1.00000
    207       5.7740      1.00000
    208       5.7795      1.00000
    209       5.7795      1.00000
    210       5.8854      1.00000
    211       5.8957      1.00000
    212       5.9041      1.00000
    213       5.9041      1.00000
    214       5.9310      1.00000
    215       5.9310      1.00000
    216       5.9818      1.00000
    217       5.9820      1.00000
    218       5.9820      1.00000
    219       5.9997      1.00000
    220       5.9997      1.00000
    221       6.0186      1.00000
    222       6.0186      1.00000
    223       6.0215      1.00000
    224       6.1081      1.00000
    225       7.1222      0.34447
    226       7.1222      0.15905
    227       7.1639      0.06999
    228       7.2324     -0.02081
    229       7.2324     -0.00586
    230       7.3066     -0.02098
    231       7.3179     -0.02205
    232       7.4053     -0.02280
    233       7.4053     -0.01570
    234       7.4687     -0.00097
    235       7.4687     -0.00075
    236       7.5235     -0.00021
    237       7.5235      0.00000
    238       7.5567      0.00000
    239       7.5976      0.00000
    240       7.6052      0.00000
    241       7.6052      0.00000
    242       7.6880      0.00000
    243       7.6880      0.00000
    244       7.7484      0.00000
    245       7.8617      0.00000
    246       7.8689      0.00000
    247       7.8689      0.00000
    248       7.9197      0.00000
    249       8.1277      0.00000
    250       8.1277      0.00000
    251       8.1281      0.00000
    252       8.2266      0.00000
    253       8.2266      0.00000
    254       8.2779      0.00000
    255       8.3108      0.00000
    256       8.3108      0.00000
    257       8.7760      0.00000
    258       9.6190      0.00000
    259       9.6190      0.00000
    260       9.8277      0.00000
    261       9.9797      0.00000
    262      10.2423      0.00000
    263      10.2423      0.00000
    264      10.2763      0.00000
    265      10.3170      0.00000
    266      10.3170      0.00000
    267      10.4653      0.00000
    268      10.8434      0.00000
    269      10.8434      0.00000
    270      10.9535      0.00000
    271      10.9535      0.00000
    272      11.1681      0.00000
    273      11.2613      0.00000
    274      11.2613      0.00000
    275      11.6671      0.00000
    276      11.6847      0.00000
    277      11.6847      0.00000
    278      11.7168      0.00000
    279      11.7435      0.00000
    280      11.9650      0.00000
    281      12.0593      0.00000
    282      12.0593      0.00000
    283      12.0883      0.00000
    284      12.0883      0.00000
    285      12.3825      0.00000
    286      12.4387      0.00000
    287      12.6560      0.00000
    288      12.6560      0.00000
    289      12.8742      0.00000
    290      12.8742      0.00000
    291      13.0506      0.00000
    292      13.2192      0.00000
    293      13.2192      0.00000
    294      13.4331      0.00000
    295      13.4929      0.00000
    296      13.4934      0.00000
    297      13.4934      0.00000
    298      13.5546      0.00000
    299      13.6460      0.00000
    300      13.6566      0.00000
    301      13.6566      0.00000
    302      13.7282      0.00000
    303      13.7282      0.00000
    304      13.8340      0.00000
    305      13.8340      0.00000
    306      14.0855      0.00000
    307      14.1855      0.00000
    308      14.5170      0.00000
    309      14.5170      0.00000
    310      14.6348      0.00000
    311      14.6348      0.00000
    312      14.6416      0.00000
    313      14.6933      0.00000
    314      14.6933      0.00000
    315      14.7620      0.00000
    316      14.7916      0.00000
    317      14.7916      0.00000
    318      14.9288      0.00000
    319      15.0270      0.00000
    320      15.0279      0.00000
    321      15.1120      0.00000
    322      15.1273      0.00000
    323      15.1384      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6831      1.00000
      2     -51.6825      1.00000
      3     -51.6825      1.00000
      4     -51.6816      1.00000
      5     -51.6816      1.00000
      6     -51.6810      1.00000
      7     -51.6386      1.00000
      8     -51.6379      1.00000
      9     -51.6379      1.00000
     10     -51.6357      1.00000
     11     -51.6356      1.00000
     12     -51.6356      1.00000
     13     -51.6352      1.00000
     14     -51.6322      1.00000
     15     -51.6322      1.00000
     16     -51.6232      1.00000
     17     -51.6229      1.00000
     18     -51.6229      1.00000
     19     -51.6217      1.00000
     20     -51.6217      1.00000
     21     -51.6214      1.00000
     22     -51.6131      1.00000
     23     -51.6131      1.00000
     24     -51.6128      1.00000
     25     -51.6128      1.00000
     26     -51.6117      1.00000
     27     -51.6114      1.00000
     28     -51.6112      1.00000
     29     -51.6079      1.00000
     30     -51.6079      1.00000
     31     -51.5764      1.00000
     32     -51.5759      1.00000
     33     -51.5759      1.00000
     34     -51.5721      1.00000
     35     -51.5721      1.00000
     36     -51.5705      1.00000
     37     -51.5700      1.00000
     38     -51.5700      1.00000
     39     -51.5691      1.00000
     40     -51.5684      1.00000
     41     -51.5684      1.00000
     42     -51.5662      1.00000
     43     -51.5662      1.00000
     44     -51.5662      1.00000
     45     -51.5634      1.00000
     46     -51.4793      1.00000
     47     -51.4793      1.00000
     48     -51.4793      1.00000
     49      -8.7726      1.00000
     50      -7.9582      1.00000
     51      -7.9582      1.00000
     52      -7.9459      1.00000
     53      -7.8252      1.00000
     54      -7.8252      1.00000
     55      -7.7595      1.00000
     56      -7.1609      1.00000
     57      -6.9402      1.00000
     58      -6.9402      1.00000
     59      -6.8547      1.00000
     60      -6.8547      1.00000
     61      -6.7754      1.00000
     62      -6.7617      1.00000
     63      -6.7508      1.00000
     64      -6.7508      1.00000
     65      -6.7420      1.00000
     66      -6.7420      1.00000
     67      -6.5246      1.00000
     68      -6.4804      1.00000
     69      -6.4804      1.00000
     70      -6.4455      1.00000
     71      -6.3269      1.00000
     72      -6.3269      1.00000
     73      -6.2642      1.00000
     74      -6.1841      1.00000
     75      -6.1570      1.00000
     76      -6.1570      1.00000
     77      -5.9952      1.00000
     78      -5.9952      1.00000
     79      -5.9601      1.00000
     80      -5.7064      1.00000
     81      -1.5498      1.00000
     82      -0.7441      1.00000
     83      -0.4743      1.00000
     84      -0.2261      1.00000
     85      -0.2261      1.00000
     86       0.0255      1.00000
     87       0.0255      1.00000
     88       0.1442      1.00000
     89       0.1540      1.00000
     90       0.1540      1.00000
     91       0.4552      1.00000
     92       0.4552      1.00000
     93       0.4967      1.00000
     94       0.5940      1.00000
     95       0.5940      1.00000
     96       0.9347      1.00000
     97       0.9421      1.00000
     98       0.9421      1.00000
     99       1.0217      1.00000
    100       1.0217      1.00000
    101       1.0488      1.00000
    102       1.1712      1.00000
    103       1.1792      1.00000
    104       1.1792      1.00000
    105       1.3537      1.00000
    106       1.6422      1.00000
    107       1.6422      1.00000
    108       1.7472      1.00000
    109       1.8120      1.00000
    110       1.8120      1.00000
    111       1.8991      1.00000
    112       1.9165      1.00000
    113       1.9165      1.00000
    114       1.9326      1.00000
    115       1.9381      1.00000
    116       1.9381      1.00000
    117       1.9474      1.00000
    118       2.0056      1.00000
    119       2.0097      1.00000
    120       2.0097      1.00000
    121       2.0607      1.00000
    122       2.0607      1.00000
    123       2.0907      1.00000
    124       2.1258      1.00000
    125       2.1943      1.00000
    126       2.1943      1.00000
    127       2.2627      1.00000
    128       2.2784      1.00000
    129       2.2784      1.00000
    130       2.3641      1.00000
    131       2.3641      1.00000
    132       2.4852      1.00000
    133       2.4852      1.00000
    134       2.5101      1.00000
    135       2.5101      1.00000
    136       2.8739      1.00000
    137       2.9027      1.00000
    138       2.9027      1.00000
    139       2.9034      1.00000
    140       2.9362      1.00000
    141       2.9616      1.00000
    142       2.9616      1.00000
    143       2.9852      1.00000
    144       2.9908      1.00000
    145       2.9908      1.00000
    146       3.0175      1.00000
    147       3.0415      1.00000
    148       3.0415      1.00000
    149       3.1509      1.00000
    150       3.1509      1.00000
    151       3.2122      1.00000
    152       3.2666      1.00000
    153       3.2666      1.00000
    154       3.3036      1.00000
    155       3.4008      1.00000
    156       3.4008      1.00000
    157       3.4517      1.00000
    158       3.6412      1.00000
    159       3.8940      1.00000
    160       3.9669      1.00000
    161       3.9669      1.00000
    162       4.0580      1.00000
    163       4.0580      1.00000
    164       4.1890      1.00000
    165       4.1895      1.00000
    166       4.1895      1.00000
    167       4.2695      1.00000
    168       4.4371      1.00000
    169       4.5476      1.00000
    170       4.5476      1.00000
    171       4.6353      1.00000
    172       4.7216      1.00000
    173       4.7216      1.00000
    174       4.7795      1.00000
    175       4.7795      1.00000
    176       4.8887      1.00000
    177       5.1178      1.00000
    178       5.1178      1.00000
    179       5.1635      1.00000
    180       5.1635      1.00000
    181       5.1749      1.00000
    182       5.2727      1.00000
    183       5.3029      1.00000
    184       5.3029      1.00000
    185       5.3226      1.00000
    186       5.5606      1.00000
    187       5.5906      1.00000
    188       5.5906      1.00000
    189       5.6008      1.00000
    190       5.6145      1.00000
    191       5.6168      1.00000
    192       5.6168      1.00000
    193       5.6228      1.00000
    194       5.6228      1.00000
    195       5.6382      1.00000
    196       5.6447      1.00000
    197       5.6447      1.00000
    198       5.6722      1.00000
    199       5.6722      1.00000
    200       5.6749      1.00000
    201       5.6793      1.00000
    202       5.6983      1.00000
    203       5.6983      1.00000
    204       5.7538      1.00000
    205       5.7538      1.00000
    206       5.7552      1.00000
    207       5.7673      1.00000
    208       5.8338      1.00000
    209       5.8338      1.00000
    210       5.9003      1.00000
    211       5.9003      1.00000
    212       5.9761      1.00000
    213       6.0067      1.00000
    214       6.0067      1.00000
    215       6.0245      1.00000
    216       6.0895      1.00000
    217       6.0902      1.00000
    218       6.0902      1.00000
    219       6.2365      1.00000
    220       6.2365      1.00000
    221       6.2836      1.00000
    222       6.3439      1.00000
    223       6.3439      1.00000
    224       6.3469      1.00000
    225       6.4010      1.11359
    226       6.5382      1.21397
    227       6.5930      1.18029
    228       6.5930      1.22619
    229       6.6217      0.93200
    230       6.6217      0.77326
    231       6.7464      0.42655
    232       6.7971      0.25453
    233       6.7971      0.20268
    234       6.9427      0.00536
    235       6.9427      0.00460
    236       6.9556      0.00109
    237       7.9820      0.00000
    238       7.9820      0.00000
    239       7.9859      0.00000
    240       7.9893      0.00000
    241       7.9893      0.00000
    242       8.0670      0.00000
    243       8.0670      0.00000
    244       8.0730      0.00000
    245       8.0825      0.00000
    246       8.1418      0.00000
    247       8.1843      0.00000
    248       8.1843      0.00000
    249       8.2020      0.00000
    250       8.2166      0.00000
    251       8.2166      0.00000
    252       8.3624      0.00000
    253       8.3624      0.00000
    254       8.4396      0.00000
    255       8.4460      0.00000
    256       8.4460      0.00000
    257       8.5584      0.00000
    258       9.1120      0.00000
    259       9.2854      0.00000
    260       9.2854      0.00000
    261       9.8224      0.00000
    262      10.7859      0.00000
    263      10.7859      0.00000
    264      10.8243      0.00000
    265      11.0166      0.00000
    266      11.0166      0.00000
    267      11.1969      0.00000
    268      11.1969      0.00000
    269      11.2340      0.00000
    270      11.4063      0.00000
    271      11.5484      0.00000
    272      11.5484      0.00000
    273      11.6190      0.00000
    274      11.6190      0.00000
    275      11.7476      0.00000
    276      11.9939      0.00000
    277      12.0483      0.00000
    278      12.1648      0.00000
    279      12.1648      0.00000
    280      12.2289      0.00000
    281      12.2289      0.00000
    282      12.4221      0.00000
    283      12.5966      0.00000
    284      12.6055      0.00000
    285      12.6055      0.00000
    286      12.6674      0.00000
    287      12.7116      0.00000
    288      12.7116      0.00000
    289      12.9542      0.00000
    290      12.9542      0.00000
    291      12.9920      0.00000
    292      12.9920      0.00000
    293      13.0160      0.00000
    294      13.0384      0.00000
    295      13.0815      0.00000
    296      13.0815      0.00000
    297      13.0975      0.00000
    298      13.1782      0.00000
    299      13.1782      0.00000
    300      13.3569      0.00000
    301      13.3749      0.00000
    302      13.3749      0.00000
    303      13.6612      0.00000
    304      13.6612      0.00000
    305      13.6740      0.00000
    306      13.7558      0.00000
    307      13.7558      0.00000
    308      13.7782      0.00000
    309      14.3343      0.00000
    310      14.3343      0.00000
    311      14.3612      0.00000
    312      14.5173      0.00000
    313      14.5173      0.00000
    314      14.7541      0.00000
    315      14.7541      0.00000
    316      14.8324      0.00000
    317      14.8692      0.00000
    318      14.9618      0.00000
    319      14.9618      0.00000
    320      14.9675      0.00000
    321      15.0503      0.00000
    322      15.0503      0.00000
    323      15.1884      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6830      1.00000
      2     -51.6825      1.00000
      3     -51.6825      1.00000
      4     -51.6815      1.00000
      5     -51.6815      1.00000
      6     -51.6810      1.00000
      7     -51.6383      1.00000
      8     -51.6380      1.00000
      9     -51.6379      1.00000
     10     -51.6366      1.00000
     11     -51.6356      1.00000
     12     -51.6352      1.00000
     13     -51.6348      1.00000
     14     -51.6323      1.00000
     15     -51.6322      1.00000
     16     -51.6232      1.00000
     17     -51.6229      1.00000
     18     -51.6229      1.00000
     19     -51.6218      1.00000
     20     -51.6217      1.00000
     21     -51.6214      1.00000
     22     -51.6131      1.00000
     23     -51.6131      1.00000
     24     -51.6128      1.00000
     25     -51.6128      1.00000
     26     -51.6117      1.00000
     27     -51.6114      1.00000
     28     -51.6112      1.00000
     29     -51.6079      1.00000
     30     -51.6079      1.00000
     31     -51.5764      1.00000
     32     -51.5759      1.00000
     33     -51.5759      1.00000
     34     -51.5722      1.00000
     35     -51.5721      1.00000
     36     -51.5705      1.00000
     37     -51.5700      1.00000
     38     -51.5699      1.00000
     39     -51.5690      1.00000
     40     -51.5685      1.00000
     41     -51.5685      1.00000
     42     -51.5662      1.00000
     43     -51.5662      1.00000
     44     -51.5662      1.00000
     45     -51.5634      1.00000
     46     -51.4793      1.00000
     47     -51.4793      1.00000
     48     -51.4793      1.00000
     49      -8.5444      1.00000
     50      -8.5052      1.00000
     51      -7.9307      1.00000
     52      -7.9227      1.00000
     53      -7.7810      1.00000
     54      -7.7612      1.00000
     55      -7.3236      1.00000
     56      -7.2768      1.00000
     57      -7.1741      1.00000
     58      -7.0874      1.00000
     59      -7.0404      1.00000
     60      -6.9395      1.00000
     61      -6.7196      1.00000
     62      -6.7120      1.00000
     63      -6.6886      1.00000
     64      -6.6147      1.00000
     65      -6.5918      1.00000
     66      -6.5902      1.00000
     67      -6.5817      1.00000
     68      -6.4576      1.00000
     69      -6.4199      1.00000
     70      -6.3553      1.00000
     71      -6.3291      1.00000
     72      -6.3205      1.00000
     73      -6.2722      1.00000
     74      -6.2460      1.00000
     75      -6.2260      1.00000
     76      -6.1349      1.00000
     77      -6.0928      1.00000
     78      -6.0215      1.00000
     79      -5.9191      1.00000
     80      -5.7441      1.00000
     81      -1.0468      1.00000
     82      -0.9456      1.00000
     83      -0.5466      1.00000
     84      -0.3705      1.00000
     85      -0.1058      1.00000
     86      -0.0114      1.00000
     87       0.1169      1.00000
     88       0.1787      1.00000
     89       0.2097      1.00000
     90       0.2221      1.00000
     91       0.2553      1.00000
     92       0.3297      1.00000
     93       0.3969      1.00000
     94       0.4192      1.00000
     95       0.4615      1.00000
     96       0.5986      1.00000
     97       0.7590      1.00000
     98       0.9650      1.00000
     99       1.0923      1.00000
    100       1.1101      1.00000
    101       1.1194      1.00000
    102       1.1848      1.00000
    103       1.3187      1.00000
    104       1.3534      1.00000
    105       1.3873      1.00000
    106       1.4018      1.00000
    107       1.4873      1.00000
    108       1.5055      1.00000
    109       1.5109      1.00000
    110       1.5866      1.00000
    111       1.7458      1.00000
    112       1.7805      1.00000
    113       1.7826      1.00000
    114       1.8195      1.00000
    115       1.8492      1.00000
    116       1.8568      1.00000
    117       1.8801      1.00000
    118       1.9228      1.00000
    119       1.9261      1.00000
    120       2.1217      1.00000
    121       2.2683      1.00000
    122       2.3260      1.00000
    123       2.3306      1.00000
    124       2.3359      1.00000
    125       2.3681      1.00000
    126       2.4489      1.00000
    127       2.4551      1.00000
    128       2.5231      1.00000
    129       2.5378      1.00000
    130       2.5825      1.00000
    131       2.5922      1.00000
    132       2.6017      1.00000
    133       2.6071      1.00000
    134       2.6597      1.00000
    135       2.6809      1.00000
    136       2.7393      1.00000
    137       2.7750      1.00000
    138       2.7873      1.00000
    139       2.8143      1.00000
    140       2.8418      1.00000
    141       2.9234      1.00000
    142       2.9452      1.00000
    143       2.9608      1.00000
    144       3.0238      1.00000
    145       3.0353      1.00000
    146       3.0812      1.00000
    147       3.1493      1.00000
    148       3.1562      1.00000
    149       3.1914      1.00000
    150       3.2642      1.00000
    151       3.3358      1.00000
    152       3.3436      1.00000
    153       3.3469      1.00000
    154       3.3838      1.00000
    155       3.4624      1.00000
    156       3.4673      1.00000
    157       3.5033      1.00000
    158       3.6445      1.00000
    159       3.8678      1.00000
    160       3.9039      1.00000
    161       4.0080      1.00000
    162       4.0117      1.00000
    163       4.0348      1.00000
    164       4.0625      1.00000
    165       4.1116      1.00000
    166       4.1318      1.00000
    167       4.1541      1.00000
    168       4.1947      1.00000
    169       4.2646      1.00000
    170       4.2937      1.00000
    171       4.3365      1.00000
    172       4.3794      1.00000
    173       4.7569      1.00000
    174       4.7753      1.00000
    175       4.9001      1.00000
    176       4.9360      1.00000
    177       5.1061      1.00000
    178       5.1605      1.00000
    179       5.2960      1.00000
    180       5.3090      1.00000
    181       5.3201      1.00000
    182       5.3478      1.00000
    183       5.3879      1.00000
    184       5.4016      1.00000
    185       5.4177      1.00000
    186       5.4389      1.00000
    187       5.4848      1.00000
    188       5.4992      1.00000
    189       5.4996      1.00000
    190       5.5408      1.00000
    191       5.5698      1.00000
    192       5.5829      1.00000
    193       5.6066      1.00000
    194       5.6147      1.00000
    195       5.6169      1.00000
    196       5.6379      1.00000
    197       5.6383      1.00000
    198       5.6477      1.00000
    199       5.6544      1.00000
    200       5.6584      1.00000
    201       5.6667      1.00000
    202       5.6775      1.00000
    203       5.6987      1.00000
    204       5.7153      1.00000
    205       5.7461      1.00000
    206       5.7537      1.00000
    207       5.7569      1.00000
    208       5.7641      1.00000
    209       5.8119      1.00000
    210       5.8131      1.00000
    211       5.8463      1.00000
    212       5.9204      1.00000
    213       5.9396      1.00000
    214       5.9737      1.00000
    215       5.9870      1.00000
    216       6.0483      1.00000
    217       6.1323      1.00000
    218       6.1507      1.00000
    219       6.1845      1.00000
    220       6.2019      1.00000
    221       6.2160      1.00000
    222       6.3051      1.00000
    223       6.3181      1.00000
    224       6.3343      1.00000
    225       6.5922      1.13093
    226       6.7854      0.90358
    227       6.8016      0.83911
    228       6.9350      0.37982
    229       7.0884      0.07553
    230       7.1489      0.03921
    231       7.1884      0.00632
    232       7.2134      0.00044
    233       7.2763     -0.00376
    234       7.3192     -0.00039
    235       7.3535     -0.00038
    236       7.4144     -0.00012
    237       7.4317      0.00000
    238       7.4970      0.00000
    239       7.5302      0.00000
    240       7.5605      0.00000
    241       7.6208      0.00000
    242       7.6391      0.00000
    243       7.6724      0.00000
    244       7.7044      0.00000
    245       7.9056      0.00000
    246       7.9063      0.00000
    247       7.9399      0.00000
    248       8.0246      0.00000
    249       8.0606      0.00000
    250       8.1380      0.00000
    251       8.1580      0.00000
    252       8.1675      0.00000
    253       8.2151      0.00000
    254       8.2788      0.00000
    255       8.2961      0.00000
    256       8.3606      0.00000
    257       9.2969      0.00000
    258       9.5801      0.00000
    259      10.0279      0.00000
    260      10.0759      0.00000
    261      10.1872      0.00000
    262      10.3275      0.00000
    263      10.4488      0.00000
    264      10.4855      0.00000
    265      10.5622      0.00000
    266      10.7384      0.00000
    267      11.0936      0.00000
    268      11.1183      0.00000
    269      11.2227      0.00000
    270      11.4773      0.00000
    271      11.5632      0.00000
    272      11.6136      0.00000
    273      11.6524      0.00000
    274      11.7964      0.00000
    275      11.8329      0.00000
    276      11.8642      0.00000
    277      11.9520      0.00000
    278      12.0917      0.00000
    279      12.1419      0.00000
    280      12.2243      0.00000
    281      12.4396      0.00000
    282      12.5139      0.00000
    283      12.6710      0.00000
    284      12.7348      0.00000
    285      12.7526      0.00000
    286      12.8084      0.00000
    287      12.8211      0.00000
    288      12.8711      0.00000
    289      12.8850      0.00000
    290      12.9076      0.00000
    291      12.9394      0.00000
    292      13.0302      0.00000
    293      13.0750      0.00000
    294      13.1230      0.00000
    295      13.1562      0.00000
    296      13.2604      0.00000
    297      13.2617      0.00000
    298      13.2942      0.00000
    299      13.3531      0.00000
    300      13.4505      0.00000
    301      13.4841      0.00000
    302      13.5067      0.00000
    303      13.6253      0.00000
    304      13.6650      0.00000
    305      13.6965      0.00000
    306      13.8159      0.00000
    307      13.8621      0.00000
    308      13.8822      0.00000
    309      13.9398      0.00000
    310      13.9794      0.00000
    311      14.0370      0.00000
    312      14.0465      0.00000
    313      14.1864      0.00000
    314      14.2549      0.00000
    315      14.2742      0.00000
    316      14.3043      0.00000
    317      14.3688      0.00000
    318      14.4747      0.00000
    319      14.5126      0.00000
    320      14.5504      0.00000
    321      14.7142      0.00000
    322      14.7427      0.00000
    323      14.9134      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6830      1.00000
      2     -51.6826      1.00000
      3     -51.6825      1.00000
      4     -51.6815      1.00000
      5     -51.6815      1.00000
      6     -51.6811      1.00000
      7     -51.6383      1.00000
      8     -51.6380      1.00000
      9     -51.6379      1.00000
     10     -51.6366      1.00000
     11     -51.6356      1.00000
     12     -51.6352      1.00000
     13     -51.6348      1.00000
     14     -51.6323      1.00000
     15     -51.6322      1.00000
     16     -51.6232      1.00000
     17     -51.6229      1.00000
     18     -51.6229      1.00000
     19     -51.6218      1.00000
     20     -51.6217      1.00000
     21     -51.6214      1.00000
     22     -51.6131      1.00000
     23     -51.6131      1.00000
     24     -51.6128      1.00000
     25     -51.6128      1.00000
     26     -51.6117      1.00000
     27     -51.6114      1.00000
     28     -51.6112      1.00000
     29     -51.6079      1.00000
     30     -51.6079      1.00000
     31     -51.5764      1.00000
     32     -51.5759      1.00000
     33     -51.5759      1.00000
     34     -51.5722      1.00000
     35     -51.5721      1.00000
     36     -51.5706      1.00000
     37     -51.5700      1.00000
     38     -51.5699      1.00000
     39     -51.5690      1.00000
     40     -51.5685      1.00000
     41     -51.5685      1.00000
     42     -51.5662      1.00000
     43     -51.5662      1.00000
     44     -51.5662      1.00000
     45     -51.5634      1.00000
     46     -51.4793      1.00000
     47     -51.4793      1.00000
     48     -51.4793      1.00000
     49      -8.3505      1.00000
     50      -8.3286      1.00000
     51      -8.2993      1.00000
     52      -8.2747      1.00000
     53      -7.5321      1.00000
     54      -7.5251      1.00000
     55      -7.5005      1.00000
     56      -7.4312      1.00000
     57      -7.1018      1.00000
     58      -7.0901      1.00000
     59      -7.0461      1.00000
     60      -6.8957      1.00000
     61      -6.6219      1.00000
     62      -6.6094      1.00000
     63      -6.6075      1.00000
     64      -6.6007      1.00000
     65      -6.5960      1.00000
     66      -6.5701      1.00000
     67      -6.5336      1.00000
     68      -6.4788      1.00000
     69      -6.4486      1.00000
     70      -6.3885      1.00000
     71      -6.3804      1.00000
     72      -6.3354      1.00000
     73      -6.3240      1.00000
     74      -6.2405      1.00000
     75      -6.2289      1.00000
     76      -6.1256      1.00000
     77      -6.1081      1.00000
     78      -6.0745      1.00000
     79      -5.9097      1.00000
     80      -5.7611      1.00000
     81      -0.7928      1.00000
     82      -0.7306      1.00000
     83      -0.6797      1.00000
     84      -0.4685      1.00000
     85      -0.2995      1.00000
     86      -0.2786      1.00000
     87      -0.1869      1.00000
     88       0.1732      1.00000
     89       0.3237      1.00000
     90       0.3371      1.00000
     91       0.3621      1.00000
     92       0.5107      1.00000
     93       0.6299      1.00000
     94       0.6959      1.00000
     95       0.7078      1.00000
     96       0.7211      1.00000
     97       0.8195      1.00000
     98       0.9140      1.00000
     99       0.9339      1.00000
    100       0.9535      1.00000
    101       1.0841      1.00000
    102       1.1160      1.00000
    103       1.1406      1.00000
    104       1.1632      1.00000
    105       1.2036      1.00000
    106       1.2084      1.00000
    107       1.2189      1.00000
    108       1.2713      1.00000
    109       1.3085      1.00000
    110       1.3893      1.00000
    111       1.4939      1.00000
    112       1.6133      1.00000
    113       1.8798      1.00000
    114       1.9158      1.00000
    115       1.9695      1.00000
    116       1.9874      1.00000
    117       2.0130      1.00000
    118       2.0511      1.00000
    119       2.1029      1.00000
    120       2.1995      1.00000
    121       2.2753      1.00000
    122       2.3181      1.00000
    123       2.3374      1.00000
    124       2.4331      1.00000
    125       2.5074      1.00000
    126       2.5249      1.00000
    127       2.5765      1.00000
    128       2.5963      1.00000
    129       2.6542      1.00000
    130       2.6863      1.00000
    131       2.6974      1.00000
    132       2.7102      1.00000
    133       2.7203      1.00000
    134       2.7241      1.00000
    135       2.7386      1.00000
    136       2.7399      1.00000
    137       2.7615      1.00000
    138       2.7793      1.00000
    139       2.7882      1.00000
    140       2.7936      1.00000
    141       2.8417      1.00000
    142       2.8774      1.00000
    143       2.8875      1.00000
    144       2.8916      1.00000
    145       2.9169      1.00000
    146       3.0144      1.00000
    147       3.0393      1.00000
    148       3.0771      1.00000
    149       3.1578      1.00000
    150       3.1974      1.00000
    151       3.2425      1.00000
    152       3.3152      1.00000
    153       3.3321      1.00000
    154       3.3619      1.00000
    155       3.4058      1.00000
    156       3.5784      1.00000
    157       3.7408      1.00000
    158       3.8520      1.00000
    159       3.8570      1.00000
    160       3.9216      1.00000
    161       3.9914      1.00000
    162       4.0070      1.00000
    163       4.0673      1.00000
    164       4.0737      1.00000
    165       4.1305      1.00000
    166       4.1873      1.00000
    167       4.1955      1.00000
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    170       4.3228      1.00000
    171       4.4041      1.00000
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    174       4.9010      1.00000
    175       4.9436      1.00000
    176       4.9556      1.00000
    177       5.2022      1.00000
    178       5.2101      1.00000
    179       5.2224      1.00000
    180       5.2401      1.00000
    181       5.2764      1.00000
    182       5.3222      1.00000
    183       5.3975      1.00000
    184       5.3995      1.00000
    185       5.4013      1.00000
    186       5.4478      1.00000
    187       5.4579      1.00000
    188       5.4763      1.00000
    189       5.5550      1.00000
    190       5.5558      1.00000
    191       5.5827      1.00000
    192       5.5991      1.00000
    193       5.5998      1.00000
    194       5.6175      1.00000
    195       5.6341      1.00000
    196       5.6391      1.00000
    197       5.6404      1.00000
    198       5.6539      1.00000
    199       5.6560      1.00000
    200       5.6640      1.00000
    201       5.6695      1.00000
    202       5.6825      1.00000
    203       5.6867      1.00000
    204       5.6951      1.00000
    205       5.7016      1.00000
    206       5.7260      1.00000
    207       5.7321      1.00000
    208       5.7540      1.00000
    209       5.8115      1.00000
    210       5.8541      1.00000
    211       5.8958      1.00000
    212       5.8974      1.00000
    213       5.9171      1.00000
    214       5.9187      1.00000
    215       5.9516      1.00000
    216       5.9599      1.00000
    217       5.9725      1.00000
    218       5.9819      1.00000
    219       6.0118      1.00000
    220       6.0152      1.00000
    221       6.2121      1.00000
    222       6.2239      1.00000
    223       6.3113      1.00000
    224       6.3267      1.00000
    225       7.0332      0.63950
    226       7.1647      0.12988
    227       7.1873      0.06978
    228       7.2540     -0.06284
    229       7.2608     -0.02193
    230       7.2813     -0.01398
    231       7.3103     -0.01842
    232       7.3468     -0.01492
    233       7.3870     -0.01172
    234       7.4171     -0.00065
    235       7.4508     -0.00057
    236       7.4799     -0.00013
    237       7.5431      0.00000
    238       7.5989      0.00000
    239       7.6111      0.00000
    240       7.6114      0.00000
    241       7.6449      0.00000
    242       7.6648      0.00000
    243       7.6817      0.00000
    244       7.7046      0.00000
    245       7.7130      0.00000
    246       7.7357      0.00000
    247       7.7391      0.00000
    248       7.7943      0.00000
    249       7.7944      0.00000
    250       7.8390      0.00000
    251       7.8599      0.00000
    252       7.9473      0.00000
    253       8.0661      0.00000
    254       8.1748      0.00000
    255       8.1848      0.00000
    256       8.2344      0.00000
    257       9.4146      0.00000
    258       9.9908      0.00000
    259      10.0461      0.00000
    260      10.1034      0.00000
    261      10.3344      0.00000
    262      10.3958      0.00000
    263      10.5076      0.00000
    264      10.5127      0.00000
    265      10.6803      0.00000
    266      10.6996      0.00000
    267      10.7319      0.00000
    268      10.8592      0.00000
    269      10.9399      0.00000
    270      10.9703      0.00000
    271      11.1121      0.00000
    272      11.1544      0.00000
    273      11.4074      0.00000
    274      11.6897      0.00000
    275      11.7120      0.00000
    276      11.7828      0.00000
    277      11.8808      0.00000
    278      12.0219      0.00000
    279      12.0361      0.00000
    280      12.1875      0.00000
    281      12.2867      0.00000
    282      12.3219      0.00000
    283      12.5844      0.00000
    284      12.6105      0.00000
    285      12.7086      0.00000
    286      12.7933      0.00000
    287      12.8466      0.00000
    288      12.8646      0.00000
    289      12.8688      0.00000
    290      12.9578      0.00000
    291      12.9706      0.00000
    292      13.1082      0.00000
    293      13.1833      0.00000
    294      13.2142      0.00000
    295      13.2425      0.00000
    296      13.3146      0.00000
    297      13.3156      0.00000
    298      13.3778      0.00000
    299      13.3880      0.00000
    300      13.4140      0.00000
    301      13.4559      0.00000
    302      13.4896      0.00000
    303      13.5328      0.00000
    304      13.5872      0.00000
    305      13.6933      0.00000
    306      13.7185      0.00000
    307      13.7280      0.00000
    308      13.7560      0.00000
    309      13.8523      0.00000
    310      13.9255      0.00000
    311      14.0311      0.00000
    312      14.1085      0.00000
    313      14.2123      0.00000
    314      14.3066      0.00000
    315      14.3953      0.00000
    316      14.5112      0.00000
    317      14.5900      0.00000
    318      14.6724      0.00000
    319      14.7531      0.00000
    320      14.8544      0.00000
    321      14.8892      0.00000
    322      14.9761      0.00000
    323      15.0826      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6830      1.00000
      2     -51.6826      1.00000
      3     -51.6826      1.00000
      4     -51.6815      1.00000
      5     -51.6815      1.00000
      6     -51.6811      1.00000
      7     -51.6386      1.00000
      8     -51.6379      1.00000
      9     -51.6379      1.00000
     10     -51.6357      1.00000
     11     -51.6356      1.00000
     12     -51.6356      1.00000
     13     -51.6352      1.00000
     14     -51.6322      1.00000
     15     -51.6322      1.00000
     16     -51.6232      1.00000
     17     -51.6229      1.00000
     18     -51.6229      1.00000
     19     -51.6217      1.00000
     20     -51.6217      1.00000
     21     -51.6214      1.00000
     22     -51.6131      1.00000
     23     -51.6131      1.00000
     24     -51.6128      1.00000
     25     -51.6128      1.00000
     26     -51.6117      1.00000
     27     -51.6114      1.00000
     28     -51.6112      1.00000
     29     -51.6079      1.00000
     30     -51.6079      1.00000
     31     -51.5764      1.00000
     32     -51.5759      1.00000
     33     -51.5759      1.00000
     34     -51.5721      1.00000
     35     -51.5721      1.00000
     36     -51.5705      1.00000
     37     -51.5700      1.00000
     38     -51.5700      1.00000
     39     -51.5691      1.00000
     40     -51.5684      1.00000
     41     -51.5684      1.00000
     42     -51.5662      1.00000
     43     -51.5662      1.00000
     44     -51.5662      1.00000
     45     -51.5634      1.00000
     46     -51.4793      1.00000
     47     -51.4793      1.00000
     48     -51.4793      1.00000
     49      -8.2652      1.00000
     50      -8.2557      1.00000
     51      -8.2557      1.00000
     52      -8.2400      1.00000
     53      -7.7798      1.00000
     54      -7.7798      1.00000
     55      -7.7068      1.00000
     56      -7.5596      1.00000
     57      -6.8126      1.00000
     58      -6.8126      1.00000
     59      -6.7947      1.00000
     60      -6.7533      1.00000
     61      -6.6099      1.00000
     62      -6.6099      1.00000
     63      -6.5842      1.00000
     64      -6.5842      1.00000
     65      -6.5810      1.00000
     66      -6.5471      1.00000
     67      -6.5471      1.00000
     68      -6.4521      1.00000
     69      -6.4521      1.00000
     70      -6.4383      1.00000
     71      -6.3997      1.00000
     72      -6.3997      1.00000
     73      -6.3635      1.00000
     74      -6.3091      1.00000
     75      -6.3091      1.00000
     76      -6.1387      1.00000
     77      -6.1387      1.00000
     78      -6.1254      1.00000
     79      -5.9363      1.00000
     80      -5.7784      1.00000
     81      -0.7332      1.00000
     82      -0.6428      1.00000
     83      -0.6428      1.00000
     84      -0.4711      1.00000
     85      -0.3720      1.00000
     86      -0.3720      1.00000
     87      -0.0161      1.00000
     88       0.2368      1.00000
     89       0.3136      1.00000
     90       0.3136      1.00000
     91       0.4557      1.00000
     92       0.5156      1.00000
     93       0.5156      1.00000
     94       0.5385      1.00000
     95       0.5385      1.00000
     96       0.5442      1.00000
     97       0.7737      1.00000
     98       0.9513      1.00000
     99       0.9513      1.00000
    100       0.9735      1.00000
    101       1.0332      1.00000
    102       1.0332      1.00000
    103       1.1154      1.00000
    104       1.1154      1.00000
    105       1.1448      1.00000
    106       1.1448      1.00000
    107       1.4326      1.00000
    108       1.4890      1.00000
    109       1.7221      1.00000
    110       1.7221      1.00000
    111       1.8050      1.00000
    112       1.8228      1.00000
    113       1.8228      1.00000
    114       1.8377      1.00000
    115       1.8889      1.00000
    116       1.9515      1.00000
    117       1.9515      1.00000
    118       1.9779      1.00000
    119       1.9779      1.00000
    120       2.0252      1.00000
    121       2.2558      1.00000
    122       2.3551      1.00000
    123       2.3551      1.00000
    124       2.4240      1.00000
    125       2.4404      1.00000
    126       2.4404      1.00000
    127       2.5400      1.00000
    128       2.5400      1.00000
    129       2.5499      1.00000
    130       2.5508      1.00000
    131       2.5508      1.00000
    132       2.5646      1.00000
    133       2.5857      1.00000
    134       2.5857      1.00000
    135       2.6238      1.00000
    136       2.6238      1.00000
    137       2.6244      1.00000
    138       2.7312      1.00000
    139       2.7926      1.00000
    140       2.8297      1.00000
    141       2.8297      1.00000
    142       2.8434      1.00000
    143       2.8638      1.00000
    144       2.8638      1.00000
    145       2.9055      1.00000
    146       2.9055      1.00000
    147       3.0414      1.00000
    148       3.0414      1.00000
    149       3.0545      1.00000
    150       3.1443      1.00000
    151       3.1443      1.00000
    152       3.1566      1.00000
    153       3.3783      1.00000
    154       3.4058      1.00000
    155       3.4058      1.00000
    156       3.6542      1.00000
    157       3.7678      1.00000
    158       3.7678      1.00000
    159       3.7716      1.00000
    160       3.8090      1.00000
    161       3.8090      1.00000
    162       4.0496      1.00000
    163       4.0496      1.00000
    164       4.2979      1.00000
    165       4.4871      1.00000
    166       4.5475      1.00000
    167       4.5475      1.00000
    168       4.5519      1.00000
    169       4.8228      1.00000
    170       4.8543      1.00000
    171       4.8543      1.00000
    172       4.9617      1.00000
    173       4.9617      1.00000
    174       4.9812      1.00000
    175       5.0102      1.00000
    176       5.0102      1.00000
    177       5.1571      1.00000
    178       5.1744      1.00000
    179       5.1744      1.00000
    180       5.1927      1.00000
    181       5.1927      1.00000
    182       5.2140      1.00000
    183       5.2161      1.00000
    184       5.2161      1.00000
    185       5.3403      1.00000
    186       5.3403      1.00000
    187       5.3815      1.00000
    188       5.4640      1.00000
    189       5.4865      1.00000
    190       5.5214      1.00000
    191       5.5214      1.00000
    192       5.5452      1.00000
    193       5.5696      1.00000
    194       5.5696      1.00000
    195       5.6168      1.00000
    196       5.6168      1.00000
    197       5.6328      1.00000
    198       5.6331      1.00000
    199       5.6331      1.00000
    200       5.6408      1.00000
    201       5.6512      1.00000
    202       5.6552      1.00000
    203       5.6552      1.00000
    204       5.6833      1.00000
    205       5.7727      1.00000
    206       5.7743      1.00000
    207       5.7743      1.00000
    208       5.7795      1.00000
    209       5.7795      1.00000
    210       5.8854      1.00000
    211       5.8957      1.00000
    212       5.9041      1.00000
    213       5.9041      1.00000
    214       5.9312      1.00000
    215       5.9312      1.00000
    216       5.9817      1.00000
    217       5.9823      1.00000
    218       5.9823      1.00000
    219       5.9998      1.00000
    220       5.9998      1.00000
    221       6.0187      1.00000
    222       6.0187      1.00000
    223       6.0219      1.00000
    224       6.1081      1.00000
    225       7.1227      0.34304
    226       7.1227      0.15787
    227       7.1639      0.06986
    228       7.2329     -0.02118
    229       7.2329     -0.00600
    230       7.3068     -0.02102
    231       7.3182     -0.02209
    232       7.4053     -0.02273
    233       7.4053     -0.01566
    234       7.4689     -0.00097
    235       7.4689     -0.00075
    236       7.5241     -0.00021
    237       7.5241      0.00000
    238       7.5566      0.00000
    239       7.5976      0.00000
    240       7.6052      0.00000
    241       7.6052      0.00000
    242       7.6880      0.00000
    243       7.6880      0.00000
    244       7.7483      0.00000
    245       7.8619      0.00000
    246       7.8690      0.00000
    247       7.8690      0.00000
    248       7.9197      0.00000
    249       8.1279      0.00000
    250       8.1279      0.00000
    251       8.1281      0.00000
    252       8.2266      0.00000
    253       8.2266      0.00000
    254       8.2781      0.00000
    255       8.3109      0.00000
    256       8.3109      0.00000
    257       8.7761      0.00000
    258       9.6189      0.00000
    259       9.6189      0.00000
    260       9.8280      0.00000
    261       9.9798      0.00000
    262      10.2423      0.00000
    263      10.2423      0.00000
    264      10.2762      0.00000
    265      10.3172      0.00000
    266      10.3172      0.00000
    267      10.4655      0.00000
    268      10.8434      0.00000
    269      10.8434      0.00000
    270      10.9535      0.00000
    271      10.9535      0.00000
    272      11.1681      0.00000
    273      11.2615      0.00000
    274      11.2615      0.00000
    275      11.6671      0.00000
    276      11.6846      0.00000
    277      11.6846      0.00000
    278      11.7169      0.00000
    279      11.7435      0.00000
    280      11.9651      0.00000
    281      12.0593      0.00000
    282      12.0593      0.00000
    283      12.0883      0.00000
    284      12.0883      0.00000
    285      12.3825      0.00000
    286      12.4387      0.00000
    287      12.6560      0.00000
    288      12.6560      0.00000
    289      12.8742      0.00000
    290      12.8742      0.00000
    291      13.0507      0.00000
    292      13.2193      0.00000
    293      13.2193      0.00000
    294      13.4331      0.00000
    295      13.4929      0.00000
    296      13.4935      0.00000
    297      13.4935      0.00000
    298      13.5546      0.00000
    299      13.6460      0.00000
    300      13.6566      0.00000
    301      13.6566      0.00000
    302      13.7282      0.00000
    303      13.7282      0.00000
    304      13.8340      0.00000
    305      13.8340      0.00000
    306      14.0855      0.00000
    307      14.1855      0.00000
    308      14.5170      0.00000
    309      14.5170      0.00000
    310      14.6348      0.00000
    311      14.6348      0.00000
    312      14.6416      0.00000
    313      14.6933      0.00000
    314      14.6933      0.00000
    315      14.7620      0.00000
    316      14.7916      0.00000
    317      14.7916      0.00000
    318      14.9289      0.00000
    319      15.0270      0.00000
    320      15.0274      0.00000
    321      15.1070      0.00000
    322      15.1284      0.00000
    323      15.1383      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.503  14.496   0.000   0.000  -0.000   0.000   0.000  -0.000
 14.496  24.710   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   1.983   0.000   0.000   5.731   0.000   0.000
  0.000   0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
  0.000   0.000   5.731   0.000   0.000  16.469   0.000   0.000
  0.000   0.000   0.000   5.731   0.000   0.000  16.469   0.000
 -0.000  -0.000   0.000   0.000   5.731   0.000   0.000  16.469
 pseudopotential strength for first ion, spin component:           2
  8.503  14.496   0.000   0.000  -0.000   0.000   0.000  -0.000
 14.496  24.710   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   1.983   0.000   0.000   5.731   0.000   0.000
  0.000   0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
  0.000   0.000   5.731   0.000   0.000  16.469   0.000   0.000
  0.000   0.000   0.000   5.731   0.000   0.000  16.469   0.000
 -0.000  -0.000   0.000   0.000   5.731   0.000   0.000  16.469
 total augmentation occupancy for first ion, spin component:           1
  3.668  -1.019  -0.003  -0.003  -0.004   0.001   0.001   0.000
 -1.019   0.339   0.001   0.001   0.003  -0.000  -0.000  -0.000
 -0.003   0.001   1.209  -0.002  -0.007  -0.086   0.000   0.000
 -0.003   0.001  -0.002   1.209  -0.007   0.000  -0.086   0.000
 -0.004   0.003  -0.007  -0.007   1.224   0.000   0.000  -0.087
  0.001  -0.000  -0.086   0.000   0.000   0.007  -0.000  -0.000
  0.001  -0.000   0.000  -0.086   0.000  -0.000   0.007  -0.000
  0.000  -0.000   0.000   0.000  -0.087  -0.000  -0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.387   0.359   0.000   0.747
    2        0.387   0.362   0.000   0.749
    3        0.386   0.359   0.000   0.745
    4        0.387   0.360   0.000   0.747
    5        0.387   0.363   0.000   0.750
    6        0.387   0.362   0.000   0.749
    7        0.424   0.269   0.000   0.693
    8        0.420   6.526   7.378  14.324
    9        0.418   6.519   7.395  14.331
   10        0.416   6.518   7.384  14.318
   11        0.412   6.510   7.431  14.352
   12        0.413   6.498   7.525  14.437
   13        0.418   6.519   7.383  14.320
   14        0.420   6.525   7.439  14.384
   15        0.417   6.518   7.470  14.405
   16        0.416   6.518   7.396  14.330
   17        0.420   6.525   7.454  14.398
   18        0.421   6.526   7.364  14.310
   19        0.412   6.502   7.407  14.321
   20        0.421   6.525   7.401  14.347
   21        0.420   6.525   7.430  14.375
   22        0.416   6.517   7.463  14.395
   23        0.411   6.508   7.366  14.285
   24        1.336   2.363   0.000   3.699
   25        1.327   2.386   0.000   3.713
   26        1.357   2.291   0.000   3.648
   27        1.327   2.381   0.000   3.707
   28        1.339   2.357   0.000   3.696
   29        1.327   2.385   0.000   3.712
   30        1.334   2.377   0.000   3.711
   31        1.359   2.296   0.000   3.655
   32        1.328   2.387   0.000   3.715
   33        1.326   2.388   0.000   3.714
   34        1.328   2.385   0.000   3.712
   35        1.327   2.392   0.000   3.719
   36        1.329   2.374   0.000   3.704
   37        1.351   2.311   0.000   3.662
   38        1.330   2.386   0.000   3.716
   39        1.326   2.384   0.000   3.710
   40        1.330   2.377   0.000   3.707
   41        1.326   2.391   0.000   3.717
   42        1.329   2.385   0.000   3.714
   43        1.353   2.319   0.000   3.672
   44        1.329   2.385   0.000   3.715
   45        1.327   2.387   0.000   3.714
   46        1.330   2.386   0.000   3.716
   47        1.327   2.389   0.000   3.717
   48        1.330   2.387   0.000   3.717
   49        1.328   2.384   0.000   3.712
   50        1.330   2.378   0.000   3.707
   51        1.328   2.383   0.000   3.712
   52        1.348   2.321   0.000   3.669
   53        1.327   2.391   0.000   3.718
   54        1.327   2.391   0.000   3.717
   55        1.327   2.389   0.000   3.716
--------------------------------------------------
tot         52.063 182.599 118.684 353.347
 


 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   0.001   0.002
   12        0.000   0.000   0.002   0.002
   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   0.000   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   0.003   0.003
 
    CHARGE:  cpu time    0.6783: real time    0.6818
    FORLOC:  cpu time    0.0531: real time    0.0534
    FORNL :  cpu time    3.9622: real time    3.9843
    STRESS:  cpu time   11.5330: real time   11.5969
    FORCOR:  cpu time    0.3189: real time    0.3204
    FORHAR:  cpu time    0.0795: real time    0.0799
    MIXING:  cpu time    0.0145: real time    0.0146
    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   -9870.02375 -9870.02375 -9870.02375   134.07123  -134.07123   134.07123
  Hartree  7607.08451  7607.08451  7607.08451    80.69538   -80.69538    80.69538
  E(xc)   -2320.09381 -2320.09381 -2320.09381     0.08032    -0.08032     0.08032
  Local   -5117.46194 -5117.46194 -5117.46194  -211.69586   211.69586  -211.69586
  n-local  1921.68859  1925.89377  1930.65371     0.37493    -0.16633     0.25012
  augment  1768.55255  1768.55255  1768.55255    -0.19125     0.19125    -0.19125
  Kinetic  4719.40664  4739.12710  4747.09667    -3.66851     4.50880    -3.76785
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.74649    -0.74649    -0.74649    -0.75810     0.75810    -0.75810
  in kB      -1.35067    -1.35067    -1.35067    -1.37169     1.37169    -1.37169
  external pressure =       -1.35 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.602725095  9.602725095  9.602725095     0.104137106  0.104137106  0.104137106


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.198E+01 -.134E+01 -.134E+01   0.198E+01 0.128E+01 0.128E+01   0.228E-01 0.641E-01 0.641E-01   0.794E-03 0.182E-03 0.182E-03
   0.199E+01 0.147E+01 0.147E+01   -.222E+01 -.165E+01 -.165E+01   0.235E+00 0.217E+00 0.217E+00   -.736E-03 -.146E-03 -.146E-03
   0.134E+01 -.134E+01 0.198E+01   -.128E+01 0.128E+01 -.198E+01   -.641E-01 0.641E-01 -.228E-01   -.182E-03 0.182E-03 -.794E-03
   0.134E+01 0.198E+01 -.134E+01   -.128E+01 -.198E+01 0.128E+01   -.641E-01 -.228E-01 0.641E-01   -.182E-03 -.794E-03 0.182E-03
   -.147E+01 -.199E+01 0.147E+01   0.165E+01 0.222E+01 -.165E+01   -.217E+00 -.235E+00 0.217E+00   0.146E-03 0.736E-03 -.146E-03
   -.147E+01 0.147E+01 -.199E+01   0.165E+01 -.165E+01 0.222E+01   -.217E+00 0.217E+00 -.235E+00   0.146E-03 -.146E-03 0.736E-03
   -.121E+01 0.121E+01 0.121E+01   0.242E+01 -.242E+01 -.242E+01   -.134E+01 0.134E+01 0.134E+01   0.746E-04 -.746E-04 -.746E-04
   0.338E+02 0.373E+02 0.293E+02   -.341E+02 -.357E+02 -.304E+02   0.123E-01 -.189E+01 0.962E+00   0.260E-03 0.907E-03 -.737E-03
   -.393E+02 -.226E+02 0.393E+02   0.395E+02 0.202E+02 -.395E+02   -.181E+00 0.248E+01 0.181E+00   0.412E-02 -.104E-02 -.412E-02
   0.197E-01 -.197E-01 -.206E+02   0.262E+00 -.262E+00 0.235E+02   -.305E-01 0.305E-01 -.256E+01   -.378E-02 0.378E-02 0.196E-02
   0.681E+01 -.681E+01 -.681E+01   -.702E+01 0.702E+01 0.702E+01   0.183E+00 -.183E+00 -.183E+00   -.372E-03 0.372E-03 0.372E-03
   0.327E+02 -.327E+02 -.366E+02   -.328E+02 0.328E+02 0.349E+02   0.600E-01 -.600E-01 0.179E+01   0.104E-03 -.104E-03 0.186E-03
   -.393E+02 0.393E+02 -.226E+02   0.395E+02 -.395E+02 0.202E+02   -.181E+00 0.181E+00 0.248E+01   0.412E-02 -.412E-02 -.104E-02
   -.373E+02 -.338E+02 0.293E+02   0.357E+02 0.341E+02 -.304E+02   0.189E+01 -.123E-01 0.962E+00   -.907E-03 -.260E-03 -.737E-03
   0.226E+02 0.393E+02 0.393E+02   -.202E+02 -.395E+02 -.395E+02   -.248E+01 0.181E+00 0.181E+00   0.104E-02 -.412E-02 -.412E-02
   0.197E-01 -.206E+02 -.197E-01   0.262E+00 0.235E+02 -.262E+00   -.305E-01 -.256E+01 0.305E-01   -.378E-02 0.196E-02 0.378E-02
   -.373E+02 0.293E+02 -.338E+02   0.357E+02 -.304E+02 0.341E+02   0.189E+01 0.962E+00 -.123E-01   -.907E-03 -.737E-03 -.260E-03
   0.338E+02 0.293E+02 0.373E+02   -.341E+02 -.304E+02 -.357E+02   0.123E-01 0.962E+00 -.189E+01   0.260E-03 -.737E-03 0.907E-03
   0.327E+02 -.366E+02 -.327E+02   -.328E+02 0.349E+02 0.328E+02   0.600E-01 0.179E+01 -.600E-01   0.104E-03 0.186E-03 -.104E-03
   -.293E+02 -.338E+02 0.373E+02   0.304E+02 0.341E+02 -.357E+02   -.962E+00 -.123E-01 -.189E+01   0.737E-03 -.260E-03 0.907E-03
   -.293E+02 0.373E+02 -.338E+02   0.304E+02 -.357E+02 0.341E+02   -.962E+00 -.189E+01 -.123E-01   0.737E-03 0.907E-03 -.260E-03
   0.206E+02 -.197E-01 -.197E-01   -.235E+02 -.262E+00 -.262E+00   0.256E+01 0.305E-01 0.305E-01   -.196E-02 0.378E-02 0.378E-02
   0.366E+02 -.327E+02 -.327E+02   -.349E+02 0.328E+02 0.328E+02   -.179E+01 -.600E-01 -.600E-01   -.186E-03 -.104E-03 -.104E-03
   -.194E+03 -.172E+03 0.194E+03   0.195E+03 0.172E+03 -.195E+03   -.171E+01 0.578E-01 0.171E+01   0.816E-03 -.107E-02 -.816E-03
   0.191E+03 -.191E+03 0.197E+03   -.191E+03 0.191E+03 -.197E+03   0.865E-01 -.865E-01 -.319E+00   0.944E-04 -.944E-04 -.423E-02
   0.207E+03 -.207E+03 -.207E+03   -.210E+03 0.210E+03 0.210E+03   0.336E+01 -.336E+01 -.336E+01   -.109E-02 0.109E-02 0.109E-02
   -.197E+03 -.191E+03 -.191E+03   0.197E+03 0.191E+03 0.191E+03   0.319E+00 -.865E-01 -.865E-01   0.423E-02 -.944E-04 -.944E-04
   -.194E+03 0.194E+03 -.172E+03   0.195E+03 -.195E+03 0.172E+03   -.171E+01 0.171E+01 0.578E-01   0.816E-03 -.816E-03 -.107E-02
   0.191E+03 0.197E+03 -.191E+03   -.191E+03 -.197E+03 0.191E+03   0.865E-01 -.319E+00 -.865E-01   0.944E-04 -.423E-02 -.944E-04
   0.172E+03 0.194E+03 0.194E+03   -.172E+03 -.195E+03 -.195E+03   -.578E-01 0.171E+01 0.171E+01   0.107E-02 -.816E-03 -.816E-03
   -.220E+03 0.220E+03 0.220E+03   0.223E+03 -.223E+03 -.223E+03   -.336E+01 0.336E+01 0.336E+01   0.114E-02 -.114E-02 -.114E-02
   -.177E+03 -.176E+03 0.186E+03   0.177E+03 0.176E+03 -.186E+03   -.539E-01 0.302E-01 -.193E+00   0.298E-03 -.157E-02 -.689E-03
   -.190E+03 -.198E+03 -.194E+03   0.190E+03 0.198E+03 0.194E+03   0.305E-01 0.866E-01 0.175E+00   -.157E-02 0.765E-03 0.312E-03
   -.177E+03 0.186E+03 -.176E+03   0.177E+03 -.186E+03 0.176E+03   -.539E-01 -.193E+00 0.302E-01   0.298E-03 -.689E-03 -.157E-02
   -.193E+03 0.199E+03 0.193E+03   0.193E+03 -.198E+03 -.193E+03   -.130E+00 -.775E+00 0.130E+00   -.399E-03 -.877E-03 0.399E-03
   0.192E+03 0.188E+03 0.188E+03   -.191E+03 -.188E+03 -.188E+03   -.193E+00 0.102E+00 0.102E+00   -.399E-02 0.221E-03 0.221E-03
   0.220E+03 0.204E+03 -.220E+03   -.223E+03 -.206E+03 0.223E+03   0.285E+01 0.117E+01 -.285E+01   -.673E-03 0.123E-02 0.673E-03
   0.185E+03 -.178E+03 -.178E+03   -.184E+03 0.178E+03 0.178E+03   -.547E+00 -.139E+00 -.139E+00   -.754E-03 -.326E-03 -.326E-03
   0.194E+03 -.198E+03 0.190E+03   -.194E+03 0.198E+03 -.190E+03   -.175E+00 0.866E-01 -.305E-01   -.312E-03 0.765E-03 0.157E-02
   -.188E+03 -.192E+03 0.188E+03   0.188E+03 0.191E+03 -.188E+03   -.102E+00 0.193E+00 0.102E+00   -.221E-03 0.399E-02 0.221E-03
   -.193E+03 0.193E+03 0.199E+03   0.193E+03 -.193E+03 -.198E+03   -.130E+00 0.130E+00 -.775E+00   -.399E-03 0.399E-03 -.877E-03
   0.176E+03 0.177E+03 0.186E+03   -.176E+03 -.177E+03 -.186E+03   -.302E-01 0.539E-01 -.193E+00   0.157E-02 -.298E-03 -.689E-03
   0.220E+03 -.220E+03 0.204E+03   -.223E+03 0.223E+03 -.206E+03   0.285E+01 -.285E+01 0.117E+01   -.673E-03 0.673E-03 0.123E-02
   0.178E+03 -.185E+03 -.178E+03   -.178E+03 0.184E+03 0.178E+03   0.139E+00 0.547E+00 -.139E+00   0.326E-03 0.754E-03 -.326E-03
   0.194E+03 0.190E+03 -.198E+03   -.194E+03 -.190E+03 0.198E+03   -.175E+00 -.305E-01 0.866E-01   -.312E-03 0.157E-02 0.765E-03
   -.186E+03 0.177E+03 -.176E+03   0.186E+03 -.177E+03 0.176E+03   0.193E+00 0.539E-01 0.302E-01   0.689E-03 -.298E-03 -.157E-02
   -.190E+03 -.194E+03 -.198E+03   0.190E+03 0.194E+03 0.198E+03   0.305E-01 0.175E+00 0.866E-01   -.157E-02 0.312E-03 0.765E-03
   -.186E+03 -.176E+03 0.177E+03   0.186E+03 0.176E+03 -.177E+03   0.193E+00 0.302E-01 0.539E-01   0.689E-03 -.157E-02 -.298E-03
   0.178E+03 -.178E+03 -.185E+03   -.178E+03 0.178E+03 0.184E+03   0.139E+00 -.139E+00 0.547E+00   0.326E-03 -.326E-03 0.754E-03
   -.188E+03 0.188E+03 -.192E+03   0.188E+03 -.188E+03 0.191E+03   -.102E+00 0.102E+00 0.193E+00   -.221E-03 0.221E-03 0.399E-02
   0.176E+03 0.186E+03 0.177E+03   -.176E+03 -.186E+03 -.177E+03   -.302E-01 -.193E+00 0.539E-01   0.157E-02 -.689E-03 -.298E-03
   -.204E+03 -.220E+03 -.220E+03   0.206E+03 0.223E+03 0.223E+03   -.117E+01 -.285E+01 -.285E+01   -.123E-02 0.673E-03 0.673E-03
   -.199E+03 0.193E+03 0.193E+03   0.198E+03 -.193E+03 -.193E+03   0.775E+00 0.130E+00 0.130E+00   0.877E-03 0.399E-03 0.399E-03
   0.198E+03 0.190E+03 -.194E+03   -.198E+03 -.190E+03 0.194E+03   -.866E-01 -.305E-01 0.175E+00   -.765E-03 0.157E-02 0.312E-03
   0.198E+03 -.194E+03 0.190E+03   -.198E+03 0.194E+03 -.190E+03   -.866E-01 0.175E+00 -.305E-01   -.765E-03 0.312E-03 0.157E-02
 -----------------------------------------------------------------------------------------------
   0.432E+00 -.432E+00 -.432E+00   -.284E-12 -.171E-12 -.597E-12   -.426E+00 0.426E+00 0.426E+00   -.389E-03 0.389E-03 0.389E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.029530      0.008208      0.008208
      2.38308      7.18444      7.18444         0.004892      0.036313      0.036313
      4.80136      0.00000      4.80136        -0.008208      0.008208     -0.029530
      4.80136      4.80136      0.00000        -0.008208     -0.029530      0.008208
      7.21965      2.41828      7.18444        -0.036313     -0.004892      0.036313
      7.21965      7.18444      2.41828        -0.036313      0.036313     -0.004892
      1.42281      3.37856      3.37856        -0.133566      0.133566      0.133566
      1.22229      1.21202      6.02365        -0.238521     -0.295101     -0.127649
      8.38044      8.39071      6.02365         0.015998      0.019492     -0.015998
      3.60358      1.19778      8.40495         0.247788     -0.247788      0.378216
      5.99914      8.40495      8.40495        -0.020156      0.020156      0.020156
      1.22229      3.57908      8.39071        -0.079486      0.079486      0.139237
      8.38044      6.02365      8.39071         0.015998     -0.015998      0.019492
      3.58935      3.57908      6.02365         0.295101      0.238521     -0.127649
      6.01338      6.02365      6.02365        -0.019492     -0.015998     -0.015998
      3.60358      8.40495      1.19778         0.247788      0.378216     -0.247788
      3.58935      6.02365      3.57908         0.295101     -0.127649      0.238521
      1.22229      6.02365      1.21202        -0.238521     -0.127649     -0.295101
      1.22229      8.39071      3.57908        -0.079486      0.139237      0.079486
      8.38044      3.57908      1.21202         0.127649      0.238521     -0.295101
      8.38044      1.21202      3.57908         0.127649     -0.295101      0.238521
      5.99914      1.19778      1.19778        -0.378216     -0.247788     -0.247788
      6.01338      3.57908      3.57908        -0.139237      0.079486      0.079486
      1.06020      1.09119      3.74116        -0.195962      0.477275      0.195962
      6.12750      8.27659      6.14297        -0.013057      0.013057     -0.021691
      3.72392      1.07744      1.07744         0.241421     -0.241421     -0.241421
      8.26112      8.27659      8.27659         0.021691      0.013057      0.013057
      1.06020      3.74116      1.09119        -0.195962      0.195962      0.477275
      6.12750      6.14297      8.27659        -0.013057     -0.021691      0.013057
      3.71018      3.74116      3.74116        -0.477275      0.195962      0.195962
      8.24038      6.16370      6.16370         0.001063     -0.001063     -0.001063
      1.06020      5.86156      8.51154         0.010188      0.010834      0.069495
      3.47523      8.27659      3.45975         0.009325      0.068248     -0.035244
      1.06020      8.51154      5.86156         0.010188      0.069495      0.010834
      3.47523      6.14297      1.32613         0.015462     -0.107017     -0.015462
      3.72392      8.52528      8.52528         0.026712      0.077320      0.077320
      1.36234      6.16370      3.43902         0.016573     -0.776465     -0.016573
      3.71018      5.86156      5.86156         0.028215      0.010417      0.010417
      1.34161      8.27659      1.32613         0.035244      0.068248     -0.009325
      5.87880      1.07744      8.52528        -0.077320     -0.026712      0.077320
      3.47523      1.32613      6.14297         0.015462     -0.015462     -0.107017
      8.54252      3.74116      8.51154        -0.010834     -0.010188      0.069495
      1.36234      3.43902      6.16370         0.016573     -0.016573     -0.776465
      8.54252      1.09119      5.86156        -0.010417     -0.028215      0.010417
      1.34161      1.32613      8.27659         0.035244     -0.009325      0.068248
      5.89255      3.74116      5.86156        -0.069495     -0.010188      0.010834
      3.47523      3.45975      8.27659         0.009325     -0.035244      0.068248
      5.89255      5.86156      3.74116        -0.069495      0.010834     -0.010188
      8.54252      5.86156      1.09119        -0.010417      0.010417     -0.028215
      5.87880      8.52528      1.07744        -0.077320      0.077320     -0.026712
      8.54252      8.51154      3.74116        -0.010834      0.069495     -0.010188
      8.24038      3.43902      3.43902         0.776465     -0.016573     -0.016573
      8.26112      1.32613      1.32613         0.107017     -0.015462     -0.015462
      6.12750      1.32613      3.45975        -0.068248     -0.009325     -0.035244
      6.12750      3.45975      1.32613        -0.068248     -0.035244     -0.009325
 -----------------------------------------------------------------------------------
    total drift:                                0.004939     -0.004941     -0.004940


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.65145171 eV

  energy  without entropy=     -299.65145171  energy(sigma->0) =     -299.65145171
 


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


    POTLOK:  cpu time    0.2969: real time    0.2982


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


  energy of chain is (eV)         0.000000 for this image         0.000000
  tangential force (eV/A)         0.466971
  left and right image   0.415810  0.511557 A
 TANGENT                                        CHAIN-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02005      0.00990      0.00990        -0.009361     -0.004623     -0.004623
     -0.00358      0.00657      0.00657         0.001671     -0.003067     -0.003067
     -0.00990      0.00990     -0.02005         0.004623     -0.004623      0.009361
     -0.00990     -0.02005      0.00990         0.004623      0.009361     -0.004623
     -0.00657      0.00358      0.00657         0.003067     -0.001671     -0.003067
     -0.00657      0.00657      0.00358         0.003067     -0.003067     -0.001671
     -0.54800      0.54800      0.54800         0.255902     -0.255902     -0.255902
     -0.02053     -0.02083     -0.01062         0.009586      0.009725      0.004960
     -0.00218     -0.00301      0.00218         0.001020      0.001406     -0.001020
      0.02032     -0.02032      0.01154        -0.009487      0.009487     -0.005387
      0.00240     -0.00240     -0.00240        -0.001119      0.001119      0.001119
     -0.02053      0.02053      0.01092         0.009586     -0.009586     -0.005100
     -0.00218      0.00218     -0.00301         0.001020     -0.001020      0.001406
      0.02083      0.02053     -0.01062        -0.009725     -0.009586      0.004960
      0.00301      0.00218      0.00218        -0.001406     -0.001020     -0.001020
      0.02032      0.01154     -0.02032        -0.009487     -0.005387      0.009487
      0.02083     -0.01062      0.02053        -0.009725      0.004960     -0.009586
     -0.02053     -0.01062     -0.02083         0.009586      0.004960      0.009725
     -0.02053      0.01092      0.02053         0.009586     -0.005100     -0.009586
      0.01062      0.02053     -0.02083        -0.004960     -0.009586      0.009725
      0.01062     -0.02083      0.02053        -0.004960      0.009725     -0.009586
     -0.01154     -0.02032     -0.02032         0.005387      0.009487      0.009487
     -0.01092      0.02053      0.02053         0.005100     -0.009586     -0.009586
     -0.02569      0.08306      0.02569         0.011998     -0.038789     -0.011998
     -0.00367      0.00367     -0.00516         0.001714     -0.001714      0.002411
      0.03331     -0.03331     -0.03331        -0.015556      0.015556      0.015556
      0.00516      0.00367      0.00367        -0.002411     -0.001714     -0.001714
     -0.02569      0.02569      0.08306         0.011998     -0.011998     -0.038789
     -0.00367     -0.00516      0.00367         0.001714      0.002411     -0.001714
     -0.08306      0.02569      0.02569         0.038789     -0.011998     -0.011998
      0.00326     -0.00326     -0.00326        -0.001524      0.001524      0.001524
     -0.00487      0.00193      0.00938         0.002275     -0.000899     -0.004381
     -0.01149      0.00618     -0.00382         0.005367     -0.002887      0.001782
     -0.00487      0.00938      0.00193         0.002275     -0.004381     -0.000899
     -0.00320     -0.01774      0.00320         0.001497      0.008283     -0.001497
      0.01202     -0.00096     -0.00096        -0.005612      0.000450      0.000450
      0.00524     -0.13250     -0.00524        -0.002448      0.061872      0.002448
      0.01230      0.01021      0.01021        -0.005744     -0.004770     -0.004770
      0.00382      0.00618      0.01149        -0.001782     -0.002887     -0.005367
      0.00096     -0.01202     -0.00096        -0.000450      0.005612      0.000450
     -0.00320      0.00320     -0.01774         0.001497     -0.001497      0.008283
     -0.00193      0.00487      0.00938         0.000899     -0.002275     -0.004381
      0.00524     -0.00524     -0.13250        -0.002448      0.002448      0.061872
     -0.01021     -0.01230      0.01021         0.004770      0.005744     -0.004770
      0.00382      0.01149      0.00618        -0.001782     -0.005367     -0.002887
     -0.00938      0.00487      0.00193         0.004381     -0.002275     -0.000899
     -0.01149     -0.00382      0.00618         0.005367      0.001782     -0.002887
     -0.00938      0.00193      0.00487         0.004381     -0.000899     -0.002275
     -0.01021      0.01021     -0.01230         0.004770     -0.004770      0.005744
      0.00096     -0.00096     -0.01202        -0.000450      0.000450      0.005612
     -0.00193      0.00938      0.00487         0.000899     -0.004381     -0.002275
      0.13250     -0.00524     -0.00524        -0.061872      0.002448      0.002448
      0.01774      0.00320      0.00320        -0.008283     -0.001497     -0.001497
     -0.00618      0.01149     -0.00382         0.002887     -0.005367      0.001782
     -0.00618     -0.00382      0.01149         0.002887      0.001782     -0.005367
 -----------------------------------------------------------------------------------
 CHAIN + TOTAL  (eV/Angst)
 ----------------------------------------------
      0.02017      0.00359      0.00359
      0.00656      0.03325      0.03325
     -0.00359      0.00359     -0.02017
     -0.00359     -0.02017      0.00359
     -0.03325     -0.00656      0.03325
     -0.03325      0.03325     -0.00656
      0.12234     -0.12234     -0.12234
     -0.22894     -0.28538     -0.12269
      0.01702      0.02090     -0.01702
      0.23830     -0.23830      0.37283
     -0.02127      0.02127      0.02127
     -0.06990      0.06990      0.13414
      0.01702     -0.01702      0.02090
      0.28538      0.22894     -0.12269
     -0.02090     -0.01702     -0.01702
      0.23830      0.37283     -0.23830
      0.28538     -0.12269      0.22894
     -0.22894     -0.12269     -0.28538
     -0.06990      0.13414      0.06990
      0.12269      0.22894     -0.28538
      0.12269     -0.28538      0.22894
     -0.37283     -0.23830     -0.23830
     -0.13414      0.06990      0.06990
     -0.18396      0.43849      0.18396
     -0.01134      0.01134     -0.01928
      0.22587     -0.22587     -0.22587
      0.01928      0.01134      0.01134
     -0.18396      0.18396      0.43849
     -0.01134     -0.01928      0.01134
     -0.43849      0.18396      0.18396
     -0.00046      0.00046      0.00046
      0.01246      0.00993      0.06511
      0.01469      0.06536     -0.03346
      0.01246      0.06511      0.00993
      0.01696     -0.09873     -0.01696
      0.02110      0.07777      0.07777
      0.01412     -0.71459     -0.01412
      0.02247      0.00565      0.00565
      0.03346      0.06536     -0.01469
     -0.07777     -0.02110      0.07777
      0.01696     -0.01696     -0.09873
     -0.00993     -0.01246      0.06511
      0.01412     -0.01412     -0.71459
     -0.00565     -0.02247      0.00565
      0.03346     -0.01469      0.06536
     -0.06511     -0.01246      0.00993
      0.01469     -0.03346      0.06536
     -0.06511      0.00993     -0.01246
     -0.00565      0.00565     -0.02247
     -0.07777      0.07777     -0.02110
     -0.00993      0.06511     -0.01246
      0.71459     -0.01412     -0.01412
      0.09873     -0.01696     -0.01696
     -0.06536     -0.01469     -0.03346
     -0.06536     -0.03346     -0.01469
 ----------------------------------------------
 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   14.2729: real time   14.3311
    FEWALD:  cpu time    0.0023: real time    0.0023

 real space projection operators:
  total allocation   :      16138.75 KBytes
  max/ min on nodes  :       1376.27       1314.09

    ORTHCH:  cpu time    1.8921: real time    1.9049
     LOOP+:  cpu time  708.5363: real time  712.4888


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


    POTLOK:  cpu time    0.3325: real time    0.3358
    SETDIJ:  cpu time    0.0269: real time    0.0270
     EDDAV:  cpu time   25.0728: real time   25.2104
 BZINTS: Fermi energy:  6.973156;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.500795
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6920: real time    0.6953
    MIXING:  cpu time    0.0092: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time   26.1366: real time   26.2809

 eigenvalue-minimisations  :  7576
 total energy-change (2. order) : 0.8255243E+00  (-0.2116828E+01)
 number of electron     452.9999906 magnetization       0.0017581
 augmentation part      131.9350282 magnetization       0.0012204

 Broyden mixing:
  rms(total) = 0.27280E+00    rms(broyden)= 0.27127E+00
  rms(prec ) = 0.28910E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.84370127
  -Hartree energ DENC   =    -22802.95129150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.24753211
  PAW double counting   =     63242.41945240   -66086.19388908
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.51000909
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -298.82592435 eV

  energy without entropy =     -298.82592435  energy(sigma->0) =     -298.82592435


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




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


    POTLOK:  cpu time    0.3131: real time    0.3151
    SETDIJ:  cpu time    0.0282: real time    0.0284
     EDDAV:  cpu time   18.9749: real time   19.0809
 BZINTS: Fermi energy:  6.959517;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.504516
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.6884: real time    0.6917
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time   20.0137: real time   20.1252

 eigenvalue-minimisations  :  5325
 total energy-change (2. order) :-0.9769626E+00  (-0.9962680E+00)
 number of electron     452.9999906 magnetization       0.0018323
 augmentation part      132.1459602 magnetization       0.0011979

 Broyden mixing:
  rms(total) = 0.19040E+00    rms(broyden)= 0.19031E+00
  rms(prec ) = 0.22393E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6362
  0.6362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.84370127
  -Hartree energ DENC   =    -22799.07231684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.13336357
  PAW double counting   =     63390.28568825   -66233.15733220
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4366.15457055
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.80288698 eV

  energy without entropy =     -299.80288698  energy(sigma->0) =     -299.80288698


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




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


    POTLOK:  cpu time    0.3097: real time    0.3117
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time   22.2512: real time   22.3759
 BZINTS: Fermi energy:  6.979138;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.493790
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7045: real time    0.7083
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time   23.3015: real time   23.4323

 eigenvalue-minimisations  :  6520
 total energy-change (2. order) :-0.2007770E-01  (-0.3821020E-01)
 number of electron     452.9999907 magnetization       0.0018575
 augmentation part      131.8563257 magnetization       0.0012413

 Broyden mixing:
  rms(total) = 0.19749E+00    rms(broyden)= 0.19741E+00
  rms(prec ) = 0.27025E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4625
  0.5776  0.3474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.84370127
  -Hartree energ DENC   =    -22806.24178652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.35229802
  PAW double counting   =     63359.32856069   -66203.65749957
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4357.76681809
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.82296468 eV

  energy without entropy =     -299.82296468  energy(sigma->0) =     -299.82296468


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




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


    POTLOK:  cpu time    0.3072: real time    0.3095
    SETDIJ:  cpu time    0.0276: real time    0.0277
     EDDAV:  cpu time   21.1589: real time   21.2770
 BZINTS: Fermi energy:  6.975646;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.508962
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7060: real time    0.7093
    MIXING:  cpu time    0.0088: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time   22.2116: real time   22.3354

 eigenvalue-minimisations  :  6128
 total energy-change (2. order) : 0.6471318E-02  (-0.1302526E-01)
 number of electron     452.9999907 magnetization       0.0019040
 augmentation part      131.9653503 magnetization       0.0012206

 Broyden mixing:
  rms(total) = 0.15443E+00    rms(broyden)= 0.15430E+00
  rms(prec ) = 0.20579E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5132
  0.6901  0.6901  0.1595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.84370127
  -Hartree energ DENC   =    -22803.22346500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.26925807
  PAW double counting   =     63342.59598029   -66186.40904252
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.21150500
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.81649336 eV

  energy without entropy =     -299.81649336  energy(sigma->0) =     -299.81649336


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




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


    POTLOK:  cpu time    0.3411: real time    0.3448
    SETDIJ:  cpu time    0.0275: real time    0.0276
     EDDAV:  cpu time   21.5524: real time   21.6715
 BZINTS: Fermi energy:  6.959314;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.494305
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.7013: real time    0.7045
    MIXING:  cpu time    0.0081: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time   22.6332: real time   22.7595

 eigenvalue-minimisations  :  6264
 total energy-change (2. order) : 0.4143411E-02  (-0.1129938E-01)
 number of electron     452.9999906 magnetization       0.0019733
 augmentation part      132.0761092 magnetization       0.0012903

 Broyden mixing:
  rms(total) = 0.15958E+00    rms(broyden)= 0.15948E+00
  rms(prec ) = 0.21791E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5336
  0.8905  0.8905  0.2237  0.1295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.84370127
  -Hartree energ DENC   =    -22800.06778467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.18163336
  PAW double counting   =     63322.22363097   -66165.46171086
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4364.85039956
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.81234995 eV

  energy without entropy =     -299.81234995  energy(sigma->0) =     -299.81234995


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




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


    POTLOK:  cpu time    0.3301: real time    0.3325
    SETDIJ:  cpu time    0.0269: real time    0.0271
     EDDAV:  cpu time   21.8270: real time   21.9729
 BZINTS: Fermi energy:  6.961494;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.504642
       DOS:  cpu time    0.0030: real time    0.0031
    CHARGE:  cpu time    0.6984: real time    0.7027
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time   22.8925: real time   23.0453

 eigenvalue-minimisations  :  6376
 total energy-change (2. order) : 0.4322232E-02  (-0.4319898E-02)
 number of electron     452.9999906 magnetization       0.0020485
 augmentation part      132.1183187 magnetization       0.0013358

 Broyden mixing:
  rms(total) = 0.80479E-01    rms(broyden)= 0.80406E-01
  rms(prec ) = 0.98571E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6028
  1.1153  1.1153  0.4549  0.2030  0.1257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.84370127
  -Hartree energ DENC   =    -22799.34552069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.16420202
  PAW double counting   =     63297.03700685   -66140.09843830
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4365.72755839
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.80802772 eV

  energy without entropy =     -299.80802772  energy(sigma->0) =     -299.80802772


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




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


    POTLOK:  cpu time    0.2967: real time    0.2984
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time   21.6970: real time   21.8090
 BZINTS: Fermi energy:  6.975823;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.502748
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7152: real time    0.7187
    MIXING:  cpu time    0.0088: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time   22.7475: real time   22.8648

 eigenvalue-minimisations  :  6328
 total energy-change (2. order) : 0.4302623E-02  (-0.1191855E-02)
 number of electron     452.9999906 magnetization       0.0021471
 augmentation part      131.9405612 magnetization       0.0014288

 Broyden mixing:
  rms(total) = 0.56661E-01    rms(broyden)= 0.56641E-01
  rms(prec ) = 0.67822E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6995
  1.4513  1.4513  0.6796  0.2937  0.1953  0.1256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.84370127
  -Hartree energ DENC   =    -22804.17812609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.30302944
  PAW double counting   =     63283.03123975   -66126.91047221
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.21167679
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.80372510 eV

  energy without entropy =     -299.80372510  energy(sigma->0) =     -299.80372510


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




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


    POTLOK:  cpu time    0.3213: real time    0.3235
    SETDIJ:  cpu time    0.0275: real time    0.0277
     EDDAV:  cpu time   21.4434: real time   21.5625
 BZINTS: Fermi energy:  6.974658;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.503268
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7095: real time    0.7131
    MIXING:  cpu time    0.0101: real time    0.0102
    --------------------------------------------
      LOOP:  cpu time   22.5149: real time   22.6399

 eigenvalue-minimisations  :  6240
 total energy-change (2. order) :-0.5000118E-02  (-0.1766027E-02)
 number of electron     452.9999907 magnetization       0.0021967
 augmentation part      131.9387400 magnetization       0.0015238

 Broyden mixing:
  rms(total) = 0.83494E-01    rms(broyden)= 0.83449E-01
  rms(prec ) = 0.12056E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6860
  2.1126  1.1239  0.7644  0.3261  0.1972  0.1249  0.1531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.84370127
  -Hartree energ DENC   =    -22803.90828620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.29677287
  PAW double counting   =     63258.17458838   -66102.00604847
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.52803259
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.80872521 eV

  energy without entropy =     -299.80872521  energy(sigma->0) =     -299.80872521


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




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


    POTLOK:  cpu time    0.3176: real time    0.3195
    SETDIJ:  cpu time    0.0272: real time    0.0273
     EDDAV:  cpu time   21.3577: real time   21.4762
 BZINTS: Fermi energy:  6.970466;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.502738
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.6958: real time    0.6990
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time   22.4092: real time   22.5330

 eigenvalue-minimisations  :  6184
 total energy-change (2. order) : 0.5131136E-02  (-0.1357871E-02)
 number of electron     452.9999906 magnetization       0.0021976
 augmentation part      131.9914579 magnetization       0.0014733

 Broyden mixing:
  rms(total) = 0.24890E-01    rms(broyden)= 0.24805E-01
  rms(prec ) = 0.33308E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6549
  2.2618  1.0538  0.6860  0.4647  0.3106  0.2002  0.1256  0.1363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.84370127
  -Hartree energ DENC   =    -22802.60873515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.26256815
  PAW double counting   =     63238.68699489   -66082.29371112
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.01299164
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.80359408 eV

  energy without entropy =     -299.80359408  energy(sigma->0) =     -299.80359408


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




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


    POTLOK:  cpu time    0.3086: real time    0.3107
    SETDIJ:  cpu time    0.0265: real time    0.0265
     EDDAV:  cpu time   22.1226: real time   22.2415
 BZINTS: Fermi energy:  6.970981;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.503139
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7164: real time    0.7202
    MIXING:  cpu time    0.0090: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time   23.1861: real time   23.3111

 eigenvalue-minimisations  :  6464
 total energy-change (2. order) :-0.1132202E-02  (-0.2094422E-03)
 number of electron     452.9999906 magnetization       0.0021727
 augmentation part      131.9980215 magnetization       0.0014731

 Broyden mixing:
  rms(total) = 0.23876E-01    rms(broyden)= 0.23862E-01
  rms(prec ) = 0.32293E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6894
  2.4239  0.9585  0.9266  0.9266  0.3229  0.2020  0.1815  0.1252  0.1372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.84370127
  -Hartree energ DENC   =    -22802.46764845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.26029821
  PAW double counting   =     63232.24647957   -66075.82833192
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.17780449
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.80472628 eV

  energy without entropy =     -299.80472628  energy(sigma->0) =     -299.80472628


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




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


    POTLOK:  cpu time    0.3087: real time    0.3106
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time   20.9514: real time   21.0680
 BZINTS: Fermi energy:  6.970839;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.502740
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6910: real time    0.6943
    MIXING:  cpu time    0.0089: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time   21.9889: real time   22.1109

 eigenvalue-minimisations  :  6080
 total energy-change (2. order) : 0.8821512E-03  (-0.8105728E-04)
 number of electron     452.9999906 magnetization       0.0021471
 augmentation part      131.9959070 magnetization       0.0014170

 Broyden mixing:
  rms(total) = 0.92741E-02    rms(broyden)= 0.92656E-02
  rms(prec ) = 0.10352E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7629
  2.5355  1.2461  1.2461  0.9343  0.6940  0.3281  0.2003  0.1827  0.1252  0.1365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.84370127
  -Hartree energ DENC   =    -22802.63664527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.26807262
  PAW double counting   =     63222.14239234   -66065.76472297
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.97522165
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.80384413 eV

  energy without entropy =     -299.80384413  energy(sigma->0) =     -299.80384413


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




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


    POTLOK:  cpu time    0.2938: real time    0.2956
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time   19.7812: real time   19.8865
 BZINTS: Fermi energy:  6.971174;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.502613
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7111: real time    0.7147
    MIXING:  cpu time    0.0100: real time    0.0100
    --------------------------------------------
      LOOP:  cpu time   20.8256: real time   20.9364

 eigenvalue-minimisations  :  5616
 total energy-change (2. order) : 0.1136279E-03  (-0.9913897E-05)
 number of electron     452.9999906 magnetization       0.0021682
 augmentation part      131.9923390 magnetization       0.0014110

 Broyden mixing:
  rms(total) = 0.56458E-02    rms(broyden)= 0.56452E-02
  rms(prec ) = 0.64947E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8290
  2.5748  1.5129  1.5129  0.9620  0.7921  0.7921  0.3274  0.2004  0.1825  0.1252
  0.1366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.84370127
  -Hartree energ DENC   =    -22802.72148401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.27226871
  PAW double counting   =     63218.54905058   -66062.21451035
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.85133622
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.80373050 eV

  energy without entropy =     -299.80373050  energy(sigma->0) =     -299.80373050


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




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


    POTLOK:  cpu time    0.3182: real time    0.3201
    SETDIJ:  cpu time    0.0274: real time    0.0275
     EDDAV:  cpu time   16.4886: real time   16.5819
 BZINTS: Fermi energy:  6.971313;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.502712
       DOS:  cpu time    0.0028: real time    0.0028
    CHARGE:  cpu time    0.7317: real time    0.7356
    MIXING:  cpu time    0.0105: real time    0.0106
    --------------------------------------------
      LOOP:  cpu time   17.5792: real time   17.6785

 eigenvalue-minimisations  :  4640
 total energy-change (2. order) :-0.9510141E-04  (-0.3863054E-05)
 number of electron     452.9999906 magnetization       0.0022047
 augmentation part      131.9906684 magnetization       0.0014237

 Broyden mixing:
  rms(total) = 0.23063E-02    rms(broyden)= 0.23057E-02
  rms(prec ) = 0.26450E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8442
  2.5778  1.5396  1.5396  0.9249  0.9249  0.9378  0.7134  0.3275  0.2004  0.1826
  0.1252  0.1366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.84370127
  -Hartree energ DENC   =    -22802.73974605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.27229559
  PAW double counting   =     63219.06386527   -66062.74332731
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.81919390
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.80382560 eV

  energy without entropy =     -299.80382560  energy(sigma->0) =     -299.80382560


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




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


    POTLOK:  cpu time    0.3262: real time    0.3285
    SETDIJ:  cpu time    0.0271: real time    0.0272
     EDDAV:  cpu time   10.9865: real time   11.0498
 BZINTS: Fermi energy:  6.971298;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.502692
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6786: real time    0.6820
    MIXING:  cpu time    0.0086: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time   12.0301: real time   12.0992

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) : 0.2414392E-04  (-0.6420561E-06)
 number of electron     452.9999906 magnetization       0.0022728
 augmentation part      131.9905140 magnetization       0.0014648

 Broyden mixing:
  rms(total) = 0.12337E-02    rms(broyden)= 0.12335E-02
  rms(prec ) = 0.15369E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8790
  2.5667  1.5050  1.5050  1.2367  1.2367  0.8377  0.7837  0.7837  0.3274  0.2004
  0.1826  0.1252  0.1366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.84370127
  -Hartree energ DENC   =    -22802.73215168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.27194762
  PAW double counting   =     63219.79902573   -66063.48210079
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.82280313
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.80380146 eV

  energy without entropy =     -299.80380146  energy(sigma->0) =     -299.80380146


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




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


    POTLOK:  cpu time    0.2855: real time    0.2873
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time   10.0508: real time   10.1084
 BZINTS: Fermi energy:  6.971335;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.502701
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6765: real time    0.6799
    MIXING:  cpu time    0.0093: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time   11.0514: real time   11.1145

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) :-0.1705625E-04  (-0.2981746E-06)
 number of electron     452.9999906 magnetization       0.0023702
 augmentation part      131.9898932 magnetization       0.0015143

 Broyden mixing:
  rms(total) = 0.46693E-03    rms(broyden)= 0.46637E-03
  rms(prec ) = 0.52888E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9119
  2.5652  1.6896  1.6896  1.2858  1.2858  0.8547  0.8547  0.9002  0.6695  0.3274
  0.2004  0.1826  0.1252  0.1366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.84370127
  -Hartree energ DENC   =    -22802.73491724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.27195988
  PAW double counting   =     63220.30882955   -66063.99855384
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.81341765
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.80381851 eV

  energy without entropy =     -299.80381851  energy(sigma->0) =     -299.80381851


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




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


    POTLOK:  cpu time    0.2782: real time    0.2798
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    9.6269: real time    9.6800
 BZINTS: Fermi energy:  6.971321;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.502698
       DOS:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    9.9341: real time    9.9890

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.1827451E-05  (-0.1101432E-06)
 number of electron     452.9999906 magnetization       0.0023702
 augmentation part      131.9898932 magnetization       0.0015143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.84370127
  -Hartree energ DENC   =    -22802.72772300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.27164828
  PAW double counting   =     63220.63876194   -66064.33011794
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.81866675
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.80381669 eV

  energy without entropy =     -299.80381669  energy(sigma->0) =     -299.80381669


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




 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 -74.4606       2 -74.4074       3 -74.4606       4 -74.4606       5 -74.4074
       6 -74.4074       7 -74.4646       8 -66.6256       9 -66.5763      10 -66.5845
      11 -66.5534      12 -66.4930      13 -66.5763      14 -66.6256      15 -66.5763
      16 -66.5845      17 -66.6256      18 -66.6256      19 -66.4930      20 -66.6256
      21 -66.6256      22 -66.5845      23 -66.4930      24 -85.3827      25 -85.6150
      26 -85.0571      27 -85.6150      28 -85.3827      29 -85.6150      30 -85.3827
      31 -85.1023      32 -85.4566      33 -85.5552      34 -85.4566      35 -85.5237
      36 -85.5733      37 -85.2535      38 -85.4711      39 -85.5552      40 -85.5733
      41 -85.5237      42 -85.4566      43 -85.2535      44 -85.4711      45 -85.5552
      46 -85.4566      47 -85.5552      48 -85.4566      49 -85.4711      50 -85.5733
      51 -85.4566      52 -85.2535      53 -85.5237      54 -85.5552      55 -85.5552
 
 
 
 E-fermi :   6.9713     XC(G=0): -10.6650     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6845      1.00000
      2     -51.6839      1.00000
      3     -51.6839      1.00000
      4     -51.6828      1.00000
      5     -51.6828      1.00000
      6     -51.6823      1.00000
      7     -51.6477      1.00000
      8     -51.6475      1.00000
      9     -51.6475      1.00000
     10     -51.6456      1.00000
     11     -51.6456      1.00000
     12     -51.6454      1.00000
     13     -51.6316      1.00000
     14     -51.6300      1.00000
     15     -51.6298      1.00000
     16     -51.6298      1.00000
     17     -51.6286      1.00000
     18     -51.6286      1.00000
     19     -51.6281      1.00000
     20     -51.6275      1.00000
     21     -51.6275      1.00000
     22     -51.6240      1.00000
     23     -51.6235      1.00000
     24     -51.6235      1.00000
     25     -51.6216      1.00000
     26     -51.6198      1.00000
     27     -51.6198      1.00000
     28     -51.6090      1.00000
     29     -51.6090      1.00000
     30     -51.6076      1.00000
     31     -51.5842      1.00000
     32     -51.5836      1.00000
     33     -51.5836      1.00000
     34     -51.5769      1.00000
     35     -51.5769      1.00000
     36     -51.5690      1.00000
     37     -51.5652      1.00000
     38     -51.5652      1.00000
     39     -51.5651      1.00000
     40     -51.5463      1.00000
     41     -51.5463      1.00000
     42     -51.5462      1.00000
     43     -51.5434      1.00000
     44     -51.5434      1.00000
     45     -51.5434      1.00000
     46     -51.4399      1.00000
     47     -51.4399      1.00000
     48     -51.4399      1.00000
     49      -8.7681      1.00000
     50      -7.9340      1.00000
     51      -7.9047      1.00000
     52      -7.9047      1.00000
     53      -7.8419      1.00000
     54      -7.8419      1.00000
     55      -7.8123      1.00000
     56      -7.1665      1.00000
     57      -6.9233      1.00000
     58      -6.9233      1.00000
     59      -6.8690      1.00000
     60      -6.8690      1.00000
     61      -6.8270      1.00000
     62      -6.7554      1.00000
     63      -6.7554      1.00000
     64      -6.7438      1.00000
     65      -6.7239      1.00000
     66      -6.7239      1.00000
     67      -6.4970      1.00000
     68      -6.4922      1.00000
     69      -6.4922      1.00000
     70      -6.4678      1.00000
     71      -6.3423      1.00000
     72      -6.3423      1.00000
     73      -6.2214      1.00000
     74      -6.1831      1.00000
     75      -6.1692      1.00000
     76      -6.1692      1.00000
     77      -5.9888      1.00000
     78      -5.9615      1.00000
     79      -5.9615      1.00000
     80      -5.7662      1.00000
     81      -1.5557      1.00000
     82      -0.7382      1.00000
     83      -0.4651      1.00000
     84      -0.2268      1.00000
     85      -0.2268      1.00000
     86       0.0603      1.00000
     87       0.0603      1.00000
     88       0.1240      1.00000
     89       0.1366      1.00000
     90       0.1366      1.00000
     91       0.4522      1.00000
     92       0.4522      1.00000
     93       0.4850      1.00000
     94       0.6065      1.00000
     95       0.6065      1.00000
     96       0.9041      1.00000
     97       0.9452      1.00000
     98       0.9452      1.00000
     99       1.0350      1.00000
    100       1.0350      1.00000
    101       1.0546      1.00000
    102       1.1654      1.00000
    103       1.1688      1.00000
    104       1.1688      1.00000
    105       1.3469      1.00000
    106       1.6394      1.00000
    107       1.6394      1.00000
    108       1.8066      1.00000
    109       1.8066      1.00000
    110       1.8091      1.00000
    111       1.8897      1.00000
    112       1.9367      1.00000
    113       1.9367      1.00000
    114       1.9531      1.00000
    115       1.9531      1.00000
    116       1.9696      1.00000
    117       1.9718      1.00000
    118       2.0057      1.00000
    119       2.0057      1.00000
    120       2.0236      1.00000
    121       2.0416      1.00000
    122       2.0416      1.00000
    123       2.0943      1.00000
    124       2.1280      1.00000
    125       2.1650      1.00000
    126       2.1650      1.00000
    127       2.2405      1.00000
    128       2.2927      1.00000
    129       2.2927      1.00000
    130       2.3553      1.00000
    131       2.3553      1.00000
    132       2.4850      1.00000
    133       2.4850      1.00000
    134       2.5251      1.00000
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    136       2.8801      1.00000
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    138       2.8915      1.00000
    139       2.8915      1.00000
    140       2.9204      1.00000
    141       2.9689      1.00000
    142       2.9730      1.00000
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    144       3.0203      1.00000
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    146       3.0470      1.00000
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    148       3.0614      1.00000
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    150       3.1247      1.00000
    151       3.2239      1.00000
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    157       3.4635      1.00000
    158       3.6374      1.00000
    159       3.8519      1.00000
    160       3.9614      1.00000
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    162       4.0726      1.00000
    163       4.0726      1.00000
    164       4.1661      1.00000
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    166       4.1879      1.00000
    167       4.2435      1.00000
    168       4.4520      1.00000
    169       4.5410      1.00000
    170       4.5410      1.00000
    171       4.6634      1.00000
    172       4.7079      1.00000
    173       4.7079      1.00000
    174       4.7955      1.00000
    175       4.7955      1.00000
    176       4.8757      1.00000
    177       5.1137      1.00000
    178       5.1137      1.00000
    179       5.1523      1.00000
    180       5.1610      1.00000
    181       5.1610      1.00000
    182       5.2930      1.00000
    183       5.2930      1.00000
    184       5.2978      1.00000
    185       5.3400      1.00000
    186       5.5510      1.00000
    187       5.5859      1.00000
    188       5.5859      1.00000
    189       5.6208      1.00000
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    194       5.6320      1.00000
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    196       5.6478      1.00000
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    198       5.6755      1.00000
    199       5.6755      1.00000
    200       5.6869      1.00000
    201       5.6977      1.00000
    202       5.7110      1.00000
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    205       5.7393      1.00000
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    207       5.7649      1.00000
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    211       5.9058      1.00000
    212       5.9779      1.00000
    213       5.9822      1.00000
    214       5.9822      1.00000
    215       6.0298      1.00000
    216       6.0855      1.00000
    217       6.0855      1.00000
    218       6.0946      1.00000
    219       6.2360      1.00000
    220       6.2360      1.00000
    221       6.2788      1.00000
    222       6.3370      1.00000
    223       6.3458      1.00000
    224       6.3458      1.00000
    225       6.4048      1.11715
    226       6.5403      1.21357
    227       6.6029      1.17590
    228       6.6029      1.29521
    229       6.6255      0.94577
    230       6.6255      0.76384
    231       6.7664      0.38183
    232       6.7867      0.27431
    233       6.7867      0.22583
    234       6.9488      0.00322
    235       6.9529      0.00179
    236       6.9529      0.00140
    237       7.9692      0.00000
    238       7.9692      0.00000
    239       7.9842      0.00000
    240       7.9871      0.00000
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    242       8.0444      0.00000
    243       8.0444      0.00000
    244       8.0803      0.00000
    245       8.0932      0.00000
    246       8.1454      0.00000
    247       8.1744      0.00000
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    249       8.2024      0.00000
    250       8.2186      0.00000
    251       8.2186      0.00000
    252       8.3547      0.00000
    253       8.3547      0.00000
    254       8.4470      0.00000
    255       8.4471      0.00000
    256       8.4471      0.00000
    257       8.5970      0.00000
    258       9.1057      0.00000
    259       9.2885      0.00000
    260       9.2885      0.00000
    261       9.8290      0.00000
    262      10.7837      0.00000
    263      10.7837      0.00000
    264      10.8699      0.00000
    265      11.0247      0.00000
    266      11.0247      0.00000
    267      11.2043      0.00000
    268      11.2043      0.00000
    269      11.2201      0.00000
    270      11.4346      0.00000
    271      11.5382      0.00000
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    273      11.6334      0.00000
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    275      11.7672      0.00000
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    277      12.0366      0.00000
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    279      12.1858      0.00000
    280      12.2271      0.00000
    281      12.2271      0.00000
    282      12.4077      0.00000
    283      12.5898      0.00000
    284      12.6057      0.00000
    285      12.6057      0.00000
    286      12.6643      0.00000
    287      12.7120      0.00000
    288      12.7120      0.00000
    289      12.9679      0.00000
    290      12.9679      0.00000
    291      12.9833      0.00000
    292      12.9833      0.00000
    293      13.0348      0.00000
    294      13.0620      0.00000
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    296      13.0852      0.00000
    297      13.0948      0.00000
    298      13.1883      0.00000
    299      13.1883      0.00000
    300      13.3570      0.00000
    301      13.3763      0.00000
    302      13.3763      0.00000
    303      13.6516      0.00000
    304      13.6516      0.00000
    305      13.6688      0.00000
    306      13.7779      0.00000
    307      13.7903      0.00000
    308      13.7903      0.00000
    309      14.3628      0.00000
    310      14.3628      0.00000
    311      14.3789      0.00000
    312      14.4951      0.00000
    313      14.4951      0.00000
    314      14.7484      0.00000
    315      14.7484      0.00000
    316      14.8393      0.00000
    317      14.8888      0.00000
    318      14.9491      0.00000
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    320      14.9702      0.00000
    321      15.0665      0.00000
    322      15.0665      0.00000
    323      15.1429      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6844      1.00000
      2     -51.6839      1.00000
      3     -51.6839      1.00000
      4     -51.6828      1.00000
      5     -51.6828      1.00000
      6     -51.6823      1.00000
      7     -51.6477      1.00000
      8     -51.6475      1.00000
      9     -51.6475      1.00000
     10     -51.6456      1.00000
     11     -51.6456      1.00000
     12     -51.6454      1.00000
     13     -51.6315      1.00000
     14     -51.6302      1.00000
     15     -51.6298      1.00000
     16     -51.6296      1.00000
     17     -51.6286      1.00000
     18     -51.6286      1.00000
     19     -51.6281      1.00000
     20     -51.6276      1.00000
     21     -51.6275      1.00000
     22     -51.6239      1.00000
     23     -51.6235      1.00000
     24     -51.6234      1.00000
     25     -51.6216      1.00000
     26     -51.6199      1.00000
     27     -51.6198      1.00000
     28     -51.6090      1.00000
     29     -51.6090      1.00000
     30     -51.6076      1.00000
     31     -51.5842      1.00000
     32     -51.5836      1.00000
     33     -51.5836      1.00000
     34     -51.5769      1.00000
     35     -51.5769      1.00000
     36     -51.5690      1.00000
     37     -51.5652      1.00000
     38     -51.5652      1.00000
     39     -51.5651      1.00000
     40     -51.5463      1.00000
     41     -51.5462      1.00000
     42     -51.5462      1.00000
     43     -51.5434      1.00000
     44     -51.5434      1.00000
     45     -51.5434      1.00000
     46     -51.4399      1.00000
     47     -51.4399      1.00000
     48     -51.4399      1.00000
     49      -8.5427      1.00000
     50      -8.4944      1.00000
     51      -7.8853      1.00000
     52      -7.8723      1.00000
     53      -7.8126      1.00000
     54      -7.8031      1.00000
     55      -7.3181      1.00000
     56      -7.2837      1.00000
     57      -7.1514      1.00000
     58      -7.0976      1.00000
     59      -7.0659      1.00000
     60      -6.9291      1.00000
     61      -6.7168      1.00000
     62      -6.7027      1.00000
     63      -6.6850      1.00000
     64      -6.6188      1.00000
     65      -6.6006      1.00000
     66      -6.5948      1.00000
     67      -6.5884      1.00000
     68      -6.4393      1.00000
     69      -6.4277      1.00000
     70      -6.3723      1.00000
     71      -6.3250      1.00000
     72      -6.3247      1.00000
     73      -6.2891      1.00000
     74      -6.2661      1.00000
     75      -6.2481      1.00000
     76      -6.1067      1.00000
     77      -6.0508      1.00000
     78      -5.9841      1.00000
     79      -5.9303      1.00000
     80      -5.8177      1.00000
     81      -1.0418      1.00000
     82      -0.9540      1.00000
     83      -0.5504      1.00000
     84      -0.3573      1.00000
     85      -0.1132      1.00000
     86       0.0258      1.00000
     87       0.0895      1.00000
     88       0.1814      1.00000
     89       0.2132      1.00000
     90       0.2372      1.00000
     91       0.2612      1.00000
     92       0.3212      1.00000
     93       0.3831      1.00000
     94       0.3962      1.00000
     95       0.4763      1.00000
     96       0.6164      1.00000
     97       0.7379      1.00000
     98       0.9636      1.00000
     99       1.0962      1.00000
    100       1.1140      1.00000
    101       1.1182      1.00000
    102       1.1891      1.00000
    103       1.3286      1.00000
    104       1.3644      1.00000
    105       1.3839      1.00000
    106       1.4174      1.00000
    107       1.4882      1.00000
    108       1.5067      1.00000
    109       1.5337      1.00000
    110       1.5909      1.00000
    111       1.7420      1.00000
    112       1.7999      1.00000
    113       1.8093      1.00000
    114       1.8243      1.00000
    115       1.8462      1.00000
    116       1.8593      1.00000
    117       1.8900      1.00000
    118       1.8998      1.00000
    119       1.9114      1.00000
    120       2.1112      1.00000
    121       2.2866      1.00000
    122       2.3187      1.00000
    123       2.3343      1.00000
    124       2.3462      1.00000
    125       2.3627      1.00000
    126       2.4581      1.00000
    127       2.4819      1.00000
    128       2.5225      1.00000
    129       2.5375      1.00000
    130       2.5873      1.00000
    131       2.5888      1.00000
    132       2.5966      1.00000
    133       2.6028      1.00000
    134       2.6563      1.00000
    135       2.6760      1.00000
    136       2.7347      1.00000
    137       2.7425      1.00000
    138       2.7928      1.00000
    139       2.8143      1.00000
    140       2.8508      1.00000
    141       2.9288      1.00000
    142       2.9531      1.00000
    143       2.9746      1.00000
    144       3.0284      1.00000
    145       3.0350      1.00000
    146       3.1040      1.00000
    147       3.1136      1.00000
    148       3.1486      1.00000
    149       3.2136      1.00000
    150       3.2587      1.00000
    151       3.2911      1.00000
    152       3.3395      1.00000
    153       3.3423      1.00000
    154       3.3922      1.00000
    155       3.4597      1.00000
    156       3.4696      1.00000
    157       3.5096      1.00000
    158       3.6470      1.00000
    159       3.8688      1.00000
    160       3.8880      1.00000
    161       3.9967      1.00000
    162       4.0237      1.00000
    163       4.0412      1.00000
    164       4.0571      1.00000
    165       4.0970      1.00000
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    167       4.1573      1.00000
    168       4.1931      1.00000
    169       4.2733      1.00000
    170       4.2907      1.00000
    171       4.3382      1.00000
    172       4.3553      1.00000
    173       4.7785      1.00000
    174       4.7789      1.00000
    175       4.8941      1.00000
    176       4.9235      1.00000
    177       5.0981      1.00000
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    179       5.2960      1.00000
    180       5.3098      1.00000
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    182       5.3616      1.00000
    183       5.3832      1.00000
    184       5.4012      1.00000
    185       5.4101      1.00000
    186       5.4481      1.00000
    187       5.4936      1.00000
    188       5.4988      1.00000
    189       5.5153      1.00000
    190       5.5345      1.00000
    191       5.5664      1.00000
    192       5.5795      1.00000
    193       5.6048      1.00000
    194       5.6118      1.00000
    195       5.6194      1.00000
    196       5.6293      1.00000
    197       5.6389      1.00000
    198       5.6423      1.00000
    199       5.6657      1.00000
    200       5.6727      1.00000
    201       5.6777      1.00000
    202       5.6840      1.00000
    203       5.6916      1.00000
    204       5.7109      1.00000
    205       5.7465      1.00000
    206       5.7620      1.00000
    207       5.7647      1.00000
    208       5.7649      1.00000
    209       5.8040      1.00000
    210       5.8167      1.00000
    211       5.8479      1.00000
    212       5.9122      1.00000
    213       5.9332      1.00000
    214       5.9722      1.00000
    215       5.9946      1.00000
    216       6.0352      1.00000
    217       6.1310      1.00000
    218       6.1600      1.00000
    219       6.1804      1.00000
    220       6.1861      1.00000
    221       6.2149      1.00000
    222       6.3070      1.00000
    223       6.3188      1.00000
    224       6.3347      1.00000
    225       6.5986      1.12846
    226       6.7877      0.89065
    227       6.8054      0.82747
    228       6.9358      0.41363
    229       7.0927      0.07099
    230       7.1536      0.03586
    231       7.1814      0.00575
    232       7.2183     -0.00006
    233       7.2659     -0.00283
    234       7.3142     -0.00024
    235       7.3505     -0.00015
    236       7.4172     -0.00015
    237       7.4343      0.00000
    238       7.5009      0.00000
    239       7.5311      0.00000
    240       7.5668      0.00000
    241       7.6267      0.00000
    242       7.6283      0.00000
    243       7.6637      0.00000
    244       7.7017      0.00000
    245       7.9065      0.00000
    246       7.9105      0.00000
    247       7.9313      0.00000
    248       8.0175      0.00000
    249       8.0634      0.00000
    250       8.1045      0.00000
    251       8.1632      0.00000
    252       8.1681      0.00000
    253       8.2128      0.00000
    254       8.2831      0.00000
    255       8.3038      0.00000
    256       8.3561      0.00000
    257       9.3663      0.00000
    258       9.5798      0.00000
    259      10.0272      0.00000
    260      10.0701      0.00000
    261      10.1796      0.00000
    262      10.3318      0.00000
    263      10.4525      0.00000
    264      10.4850      0.00000
    265      10.5645      0.00000
    266      10.7476      0.00000
    267      11.1047      0.00000
    268      11.1341      0.00000
    269      11.2140      0.00000
    270      11.4850      0.00000
    271      11.5624      0.00000
    272      11.6193      0.00000
    273      11.6434      0.00000
    274      11.8159      0.00000
    275      11.8561      0.00000
    276      11.8776      0.00000
    277      11.9602      0.00000
    278      12.1003      0.00000
    279      12.1552      0.00000
    280      12.2200      0.00000
    281      12.4303      0.00000
    282      12.5511      0.00000
    283      12.6728      0.00000
    284      12.7450      0.00000
    285      12.7534      0.00000
    286      12.8035      0.00000
    287      12.8219      0.00000
    288      12.8805      0.00000
    289      12.8844      0.00000
    290      12.8856      0.00000
    291      12.9111      0.00000
    292      13.0373      0.00000
    293      13.0791      0.00000
    294      13.1369      0.00000
    295      13.1554      0.00000
    296      13.2554      0.00000
    297      13.2781      0.00000
    298      13.3054      0.00000
    299      13.3476      0.00000
    300      13.4516      0.00000
    301      13.4812      0.00000
    302      13.5242      0.00000
    303      13.6222      0.00000
    304      13.6699      0.00000
    305      13.6862      0.00000
    306      13.8430      0.00000
    307      13.8677      0.00000
    308      13.8686      0.00000
    309      13.9408      0.00000
    310      13.9736      0.00000
    311      14.0271      0.00000
    312      14.0395      0.00000
    313      14.1783      0.00000
    314      14.2582      0.00000
    315      14.2736      0.00000
    316      14.3175      0.00000
    317      14.3855      0.00000
    318      14.4476      0.00000
    319      14.5232      0.00000
    320      14.5520      0.00000
    321      14.7330      0.00000
    322      14.7421      0.00000
    323      14.9165      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6844      1.00000
      2     -51.6839      1.00000
      3     -51.6839      1.00000
      4     -51.6828      1.00000
      5     -51.6828      1.00000
      6     -51.6823      1.00000
      7     -51.6477      1.00000
      8     -51.6475      1.00000
      9     -51.6475      1.00000
     10     -51.6456      1.00000
     11     -51.6456      1.00000
     12     -51.6454      1.00000
     13     -51.6315      1.00000
     14     -51.6302      1.00000
     15     -51.6298      1.00000
     16     -51.6296      1.00000
     17     -51.6286      1.00000
     18     -51.6286      1.00000
     19     -51.6281      1.00000
     20     -51.6276      1.00000
     21     -51.6275      1.00000
     22     -51.6239      1.00000
     23     -51.6235      1.00000
     24     -51.6234      1.00000
     25     -51.6216      1.00000
     26     -51.6199      1.00000
     27     -51.6198      1.00000
     28     -51.6090      1.00000
     29     -51.6090      1.00000
     30     -51.6076      1.00000
     31     -51.5842      1.00000
     32     -51.5836      1.00000
     33     -51.5836      1.00000
     34     -51.5769      1.00000
     35     -51.5769      1.00000
     36     -51.5690      1.00000
     37     -51.5652      1.00000
     38     -51.5652      1.00000
     39     -51.5651      1.00000
     40     -51.5463      1.00000
     41     -51.5462      1.00000
     42     -51.5462      1.00000
     43     -51.5434      1.00000
     44     -51.5434      1.00000
     45     -51.5434      1.00000
     46     -51.4399      1.00000
     47     -51.4399      1.00000
     48     -51.4399      1.00000
     49      -8.3583      1.00000
     50      -8.3046      1.00000
     51      -8.2864      1.00000
     52      -8.2673      1.00000
     53      -7.5294      1.00000
     54      -7.5234      1.00000
     55      -7.4824      1.00000
     56      -7.4583      1.00000
     57      -7.0944      1.00000
     58      -7.0880      1.00000
     59      -7.0387      1.00000
     60      -6.9201      1.00000
     61      -6.6246      1.00000
     62      -6.6224      1.00000
     63      -6.6008      1.00000
     64      -6.5989      1.00000
     65      -6.5682      1.00000
     66      -6.5637      1.00000
     67      -6.5183      1.00000
     68      -6.4768      1.00000
     69      -6.4693      1.00000
     70      -6.4036      1.00000
     71      -6.3917      1.00000
     72      -6.3484      1.00000
     73      -6.3474      1.00000
     74      -6.2619      1.00000
     75      -6.2488      1.00000
     76      -6.0734      1.00000
     77      -6.0729      1.00000
     78      -6.0459      1.00000
     79      -5.9044      1.00000
     80      -5.8472      1.00000
     81      -0.8005      1.00000
     82      -0.7145      1.00000
     83      -0.6704      1.00000
     84      -0.4750      1.00000
     85      -0.3031      1.00000
     86      -0.2810      1.00000
     87      -0.2144      1.00000
     88       0.1904      1.00000
     89       0.3194      1.00000
     90       0.3471      1.00000
     91       0.3714      1.00000
     92       0.5234      1.00000
     93       0.6335      1.00000
     94       0.6901      1.00000
     95       0.7025      1.00000
     96       0.7260      1.00000
     97       0.8149      1.00000
     98       0.8953      1.00000
     99       0.9455      1.00000
    100       0.9499      1.00000
    101       1.0875      1.00000
    102       1.1244      1.00000
    103       1.1538      1.00000
    104       1.1690      1.00000
    105       1.2095      1.00000
    106       1.2222      1.00000
    107       1.2298      1.00000
    108       1.2655      1.00000
    109       1.3139      1.00000
    110       1.3878      1.00000
    111       1.5079      1.00000
    112       1.6010      1.00000
    113       1.8821      1.00000
    114       1.9197      1.00000
    115       1.9760      1.00000
    116       1.9935      1.00000
    117       2.0244      1.00000
    118       2.0451      1.00000
    119       2.1190      1.00000
    120       2.1806      1.00000
    121       2.2994      1.00000
    122       2.3061      1.00000
    123       2.3551      1.00000
    124       2.4449      1.00000
    125       2.5046      1.00000
    126       2.5220      1.00000
    127       2.5738      1.00000
    128       2.6035      1.00000
    129       2.6434      1.00000
    130       2.6854      1.00000
    131       2.6924      1.00000
    132       2.7138      1.00000
    133       2.7152      1.00000
    134       2.7278      1.00000
    135       2.7320      1.00000
    136       2.7336      1.00000
    137       2.7690      1.00000
    138       2.7774      1.00000
    139       2.7926      1.00000
    140       2.8083      1.00000
    141       2.8491      1.00000
    142       2.8664      1.00000
    143       2.8796      1.00000
    144       2.9086      1.00000
    145       2.9303      1.00000
    146       3.0069      1.00000
    147       3.0443      1.00000
    148       3.0730      1.00000
    149       3.1524      1.00000
    150       3.1749      1.00000
    151       3.2163      1.00000
    152       3.3037      1.00000
    153       3.3334      1.00000
    154       3.3673      1.00000
    155       3.4168      1.00000
    156       3.5717      1.00000
    157       3.7380      1.00000
    158       3.8333      1.00000
    159       3.8637      1.00000
    160       3.9339      1.00000
    161       3.9903      1.00000
    162       3.9920      1.00000
    163       4.0702      1.00000
    164       4.0979      1.00000
    165       4.1247      1.00000
    166       4.1660      1.00000
    167       4.1875      1.00000
    168       4.2196      1.00000
    169       4.2666      1.00000
    170       4.3317      1.00000
    171       4.4018      1.00000
    172       4.4054      1.00000
    173       4.8332      1.00000
    174       4.8960      1.00000
    175       4.9337      1.00000
    176       4.9552      1.00000
    177       5.1953      1.00000
    178       5.2135      1.00000
    179       5.2308      1.00000
    180       5.2425      1.00000
    181       5.2751      1.00000
    182       5.3257      1.00000
    183       5.3853      1.00000
    184       5.4103      1.00000
    185       5.4130      1.00000
    186       5.4472      1.00000
    187       5.4651      1.00000
    188       5.4769      1.00000
    189       5.5565      1.00000
    190       5.5647      1.00000
    191       5.5855      1.00000
    192       5.5952      1.00000
    193       5.5972      1.00000
    194       5.6130      1.00000
    195       5.6350      1.00000
    196       5.6379      1.00000
    197       5.6443      1.00000
    198       5.6527      1.00000
    199       5.6562      1.00000
    200       5.6659      1.00000
    201       5.6710      1.00000
    202       5.6799      1.00000
    203       5.6908      1.00000
    204       5.7058      1.00000
    205       5.7090      1.00000
    206       5.7250      1.00000
    207       5.7319      1.00000
    208       5.7447      1.00000
    209       5.8089      1.00000
    210       5.8528      1.00000
    211       5.8908      1.00000
    212       5.8950      1.00000
    213       5.9027      1.00000
    214       5.9227      1.00000
    215       5.9482      1.00000
    216       5.9602      1.00000
    217       5.9695      1.00000
    218       5.9866      1.00000
    219       6.0149      1.00000
    220       6.0216      1.00000
    221       6.2070      1.00000
    222       6.2250      1.00000
    223       6.3031      1.00000
    224       6.3303      1.00000
    225       7.0358      0.62641
    226       7.1704      0.11706
    227       7.1909      0.05772
    228       7.1975     -0.04311
    229       7.2552     -0.02249
    230       7.2791     -0.01371
    231       7.3149     -0.01942
    232       7.3339     -0.01372
    233       7.3828     -0.01251
    234       7.4148     -0.00042
    235       7.4577     -0.00025
    236       7.4883     -0.00017
    237       7.5467      0.00000
    238       7.5986      0.00000
    239       7.6122      0.00000
    240       7.6223      0.00000
    241       7.6431      0.00000
    242       7.6657      0.00000
    243       7.6894      0.00000
    244       7.6988      0.00000
    245       7.7082      0.00000
    246       7.7375      0.00000
    247       7.7376      0.00000
    248       7.8025      0.00000
    249       7.8104      0.00000
    250       7.8490      0.00000
    251       7.8596      0.00000
    252       7.9302      0.00000
    253       8.0671      0.00000
    254       8.1685      0.00000
    255       8.1770      0.00000
    256       8.2366      0.00000
    257       9.5139      0.00000
    258       9.9878      0.00000
    259      10.0570      0.00000
    260      10.0893      0.00000
    261      10.3334      0.00000
    262      10.3930      0.00000
    263      10.5118      0.00000
    264      10.5195      0.00000
    265      10.6810      0.00000
    266      10.6963      0.00000
    267      10.7279      0.00000
    268      10.8638      0.00000
    269      10.9450      0.00000
    270      10.9687      0.00000
    271      11.1121      0.00000
    272      11.1532      0.00000
    273      11.4049      0.00000
    274      11.6935      0.00000
    275      11.7049      0.00000
    276      11.7989      0.00000
    277      11.9160      0.00000
    278      12.0225      0.00000
    279      12.0421      0.00000
    280      12.1946      0.00000
    281      12.2905      0.00000
    282      12.3616      0.00000
    283      12.5861      0.00000
    284      12.6009      0.00000
    285      12.7052      0.00000
    286      12.7963      0.00000
    287      12.8317      0.00000
    288      12.8509      0.00000
    289      12.8741      0.00000
    290      12.9499      0.00000
    291      12.9876      0.00000
    292      13.0981      0.00000
    293      13.2092      0.00000
    294      13.2106      0.00000
    295      13.2404      0.00000
    296      13.3227      0.00000
    297      13.3260      0.00000
    298      13.3770      0.00000
    299      13.3845      0.00000
    300      13.4251      0.00000
    301      13.4501      0.00000
    302      13.5048      0.00000
    303      13.5328      0.00000
    304      13.5844      0.00000
    305      13.6878      0.00000
    306      13.7224      0.00000
    307      13.7420      0.00000
    308      13.7583      0.00000
    309      13.8454      0.00000
    310      13.9083      0.00000
    311      14.0238      0.00000
    312      14.1003      0.00000
    313      14.2353      0.00000
    314      14.2960      0.00000
    315      14.3876      0.00000
    316      14.5072      0.00000
    317      14.5987      0.00000
    318      14.6649      0.00000
    319      14.7453      0.00000
    320      14.8727      0.00000
    321      14.8882      0.00000
    322      14.9731      0.00000
    323      15.0887      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6844      1.00000
      2     -51.6839      1.00000
      3     -51.6839      1.00000
      4     -51.6828      1.00000
      5     -51.6828      1.00000
      6     -51.6823      1.00000
      7     -51.6477      1.00000
      8     -51.6475      1.00000
      9     -51.6475      1.00000
     10     -51.6456      1.00000
     11     -51.6456      1.00000
     12     -51.6454      1.00000
     13     -51.6315      1.00000
     14     -51.6301      1.00000
     15     -51.6298      1.00000
     16     -51.6298      1.00000
     17     -51.6286      1.00000
     18     -51.6286      1.00000
     19     -51.6281      1.00000
     20     -51.6275      1.00000
     21     -51.6275      1.00000
     22     -51.6239      1.00000
     23     -51.6235      1.00000
     24     -51.6235      1.00000
     25     -51.6216      1.00000
     26     -51.6198      1.00000
     27     -51.6198      1.00000
     28     -51.6090      1.00000
     29     -51.6090      1.00000
     30     -51.6076      1.00000
     31     -51.5842      1.00000
     32     -51.5836      1.00000
     33     -51.5836      1.00000
     34     -51.5769      1.00000
     35     -51.5769      1.00000
     36     -51.5690      1.00000
     37     -51.5652      1.00000
     38     -51.5652      1.00000
     39     -51.5651      1.00000
     40     -51.5463      1.00000
     41     -51.5462      1.00000
     42     -51.5462      1.00000
     43     -51.5434      1.00000
     44     -51.5434      1.00000
     45     -51.5434      1.00000
     46     -51.4399      1.00000
     47     -51.4399      1.00000
     48     -51.4399      1.00000
     49      -8.2681      1.00000
     50      -8.2513      1.00000
     51      -8.2272      1.00000
     52      -8.2272      1.00000
     53      -7.7775      1.00000
     54      -7.7775      1.00000
     55      -7.6989      1.00000
     56      -7.5904      1.00000
     57      -6.8023      1.00000
     58      -6.8023      1.00000
     59      -6.7943      1.00000
     60      -6.7660      1.00000
     61      -6.6024      1.00000
     62      -6.6024      1.00000
     63      -6.5662      1.00000
     64      -6.5662      1.00000
     65      -6.5509      1.00000
     66      -6.5509      1.00000
     67      -6.5482      1.00000
     68      -6.4687      1.00000
     69      -6.4687      1.00000
     70      -6.4655      1.00000
     71      -6.4128      1.00000
     72      -6.4128      1.00000
     73      -6.3774      1.00000
     74      -6.3475      1.00000
     75      -6.3475      1.00000
     76      -6.0971      1.00000
     77      -6.0867      1.00000
     78      -6.0867      1.00000
     79      -5.9330      1.00000
     80      -5.8674      1.00000
     81      -0.7437      1.00000
     82      -0.6223      1.00000
     83      -0.6223      1.00000
     84      -0.4817      1.00000
     85      -0.3803      1.00000
     86      -0.3803      1.00000
     87      -0.0688      1.00000
     88       0.2624      1.00000
     89       0.3299      1.00000
     90       0.3299      1.00000
     91       0.4747      1.00000
     92       0.5047      1.00000
     93       0.5047      1.00000
     94       0.5407      1.00000
     95       0.5407      1.00000
     96       0.5418      1.00000
     97       0.7894      1.00000
     98       0.9548      1.00000
     99       0.9548      1.00000
    100       0.9880      1.00000
    101       1.0491      1.00000
    102       1.0491      1.00000
    103       1.1137      1.00000
    104       1.1137      1.00000
    105       1.1423      1.00000
    106       1.1423      1.00000
    107       1.4096      1.00000
    108       1.4805      1.00000
    109       1.7259      1.00000
    110       1.7259      1.00000
    111       1.8188      1.00000
    112       1.8248      1.00000
    113       1.8248      1.00000
    114       1.8254      1.00000
    115       1.9146      1.00000
    116       1.9642      1.00000
    117       1.9642      1.00000
    118       1.9813      1.00000
    119       1.9813      1.00000
    120       2.0299      1.00000
    121       2.2758      1.00000
    122       2.3630      1.00000
    123       2.3630      1.00000
    124       2.4225      1.00000
    125       2.4225      1.00000
    126       2.4321      1.00000
    127       2.5266      1.00000
    128       2.5266      1.00000
    129       2.5443      1.00000
    130       2.5466      1.00000
    131       2.5466      1.00000
    132       2.5752      1.00000
    133       2.5867      1.00000
    134       2.5867      1.00000
    135       2.6223      1.00000
    136       2.6223      1.00000
    137       2.6271      1.00000
    138       2.7715      1.00000
    139       2.7912      1.00000
    140       2.8203      1.00000
    141       2.8203      1.00000
    142       2.8399      1.00000
    143       2.8714      1.00000
    144       2.8714      1.00000
    145       2.9059      1.00000
    146       2.9059      1.00000
    147       3.0530      1.00000
    148       3.0530      1.00000
    149       3.0672      1.00000
    150       3.1298      1.00000
    151       3.1328      1.00000
    152       3.1328      1.00000
    153       3.3924      1.00000
    154       3.3924      1.00000
    155       3.3965      1.00000
    156       3.6483      1.00000
    157       3.7470      1.00000
    158       3.7470      1.00000
    159       3.7487      1.00000
    160       3.8216      1.00000
    161       3.8216      1.00000
    162       4.0455      1.00000
    163       4.0455      1.00000
    164       4.2861      1.00000
    165       4.4762      1.00000
    166       4.5266      1.00000
    167       4.5601      1.00000
    168       4.5601      1.00000
    169       4.8386      1.00000
    170       4.8702      1.00000
    171       4.8702      1.00000
    172       4.9466      1.00000
    173       4.9777      1.00000
    174       4.9777      1.00000
    175       4.9973      1.00000
    176       4.9973      1.00000
    177       5.1497      1.00000
    178       5.1708      1.00000
    179       5.1708      1.00000
    180       5.2028      1.00000
    181       5.2028      1.00000
    182       5.2195      1.00000
    183       5.2195      1.00000
    184       5.2204      1.00000
    185       5.3375      1.00000
    186       5.3375      1.00000
    187       5.3786      1.00000
    188       5.4446      1.00000
    189       5.5088      1.00000
    190       5.5178      1.00000
    191       5.5178      1.00000
    192       5.5384      1.00000
    193       5.5768      1.00000
    194       5.5768      1.00000
    195       5.6217      1.00000
    196       5.6228      1.00000
    197       5.6228      1.00000
    198       5.6297      1.00000
    199       5.6297      1.00000
    200       5.6467      1.00000
    201       5.6624      1.00000
    202       5.6624      1.00000
    203       5.6745      1.00000
    204       5.6752      1.00000
    205       5.7694      1.00000
    206       5.7694      1.00000
    207       5.7821      1.00000
    208       5.7821      1.00000
    209       5.7844      1.00000
    210       5.8696      1.00000
    211       5.8969      1.00000
    212       5.9082      1.00000
    213       5.9082      1.00000
    214       5.9277      1.00000
    215       5.9277      1.00000
    216       5.9773      1.00000
    217       5.9773      1.00000
    218       5.9858      1.00000
    219       5.9881      1.00000
    220       5.9881      1.00000
    221       6.0220      1.00000
    222       6.0220      1.00000
    223       6.0329      1.00000
    224       6.1058      1.00000
    225       7.1263      0.32837
    226       7.1263      0.14870
    227       7.1610      0.06771
    228       7.1815      0.00008
    229       7.1815      0.01598
    230       7.2925     -0.01728
    231       7.3222     -0.02251
    232       7.4212     -0.02544
    233       7.4212     -0.01832
    234       7.4713     -0.00063
    235       7.4713     -0.00032
    236       7.5176     -0.00025
    237       7.5176      0.00000
    238       7.5504      0.00000
    239       7.5979      0.00000
    240       7.5979      0.00000
    241       7.6180      0.00000
    242       7.6883      0.00000
    243       7.6883      0.00000
    244       7.7543      0.00000
    245       7.8594      0.00000
    246       7.8594      0.00000
    247       7.8713      0.00000
    248       7.9420      0.00000
    249       8.1261      0.00000
    250       8.1261      0.00000
    251       8.1404      0.00000
    252       8.2291      0.00000
    253       8.2291      0.00000
    254       8.2488      0.00000
    255       8.3100      0.00000
    256       8.3100      0.00000
    257       8.8963      0.00000
    258       9.6238      0.00000
    259       9.6238      0.00000
    260       9.8605      0.00000
    261       9.9675      0.00000
    262      10.2349      0.00000
    263      10.2349      0.00000
    264      10.2784      0.00000
    265      10.3233      0.00000
    266      10.3233      0.00000
    267      10.4577      0.00000
    268      10.8464      0.00000
    269      10.8464      0.00000
    270      10.9484      0.00000
    271      10.9484      0.00000
    272      11.1621      0.00000
    273      11.2799      0.00000
    274      11.2799      0.00000
    275      11.6787      0.00000
    276      11.6800      0.00000
    277      11.6800      0.00000
    278      11.7203      0.00000
    279      11.7696      0.00000
    280      11.9788      0.00000
    281      12.0695      0.00000
    282      12.0695      0.00000
    283      12.0918      0.00000
    284      12.0918      0.00000
    285      12.3862      0.00000
    286      12.4263      0.00000
    287      12.6529      0.00000
    288      12.6529      0.00000
    289      12.8512      0.00000
    290      12.8512      0.00000
    291      13.0052      0.00000
    292      13.2623      0.00000
    293      13.2623      0.00000
    294      13.4392      0.00000
    295      13.4828      0.00000
    296      13.4828      0.00000
    297      13.4848      0.00000
    298      13.5557      0.00000
    299      13.6481      0.00000
    300      13.6706      0.00000
    301      13.6706      0.00000
    302      13.7344      0.00000
    303      13.7344      0.00000
    304      13.8378      0.00000
    305      13.8378      0.00000
    306      14.1015      0.00000
    307      14.2171      0.00000
    308      14.5108      0.00000
    309      14.5108      0.00000
    310      14.6121      0.00000
    311      14.6121      0.00000
    312      14.6356      0.00000
    313      14.6938      0.00000
    314      14.6938      0.00000
    315      14.7940      0.00000
    316      14.7940      0.00000
    317      14.7940      0.00000
    318      14.9146      0.00000
    319      15.0309      0.00000
    320      15.0310      0.00000
    321      15.0800      0.00000
    322      15.1341      0.00000
    323      15.1524      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6845      1.00000
      2     -51.6839      1.00000
      3     -51.6839      1.00000
      4     -51.6829      1.00000
      5     -51.6829      1.00000
      6     -51.6823      1.00000
      7     -51.6478      1.00000
      8     -51.6476      1.00000
      9     -51.6476      1.00000
     10     -51.6457      1.00000
     11     -51.6457      1.00000
     12     -51.6455      1.00000
     13     -51.6317      1.00000
     14     -51.6301      1.00000
     15     -51.6299      1.00000
     16     -51.6299      1.00000
     17     -51.6287      1.00000
     18     -51.6287      1.00000
     19     -51.6282      1.00000
     20     -51.6276      1.00000
     21     -51.6276      1.00000
     22     -51.6241      1.00000
     23     -51.6236      1.00000
     24     -51.6236      1.00000
     25     -51.6217      1.00000
     26     -51.6199      1.00000
     27     -51.6199      1.00000
     28     -51.6092      1.00000
     29     -51.6092      1.00000
     30     -51.6078      1.00000
     31     -51.5843      1.00000
     32     -51.5837      1.00000
     33     -51.5837      1.00000
     34     -51.5753      1.00000
     35     -51.5753      1.00000
     36     -51.5680      1.00000
     37     -51.5653      1.00000
     38     -51.5653      1.00000
     39     -51.5649      1.00000
     40     -51.5456      1.00000
     41     -51.5456      1.00000
     42     -51.5456      1.00000
     43     -51.5427      1.00000
     44     -51.5426      1.00000
     45     -51.5426      1.00000
     46     -51.4393      1.00000
     47     -51.4393      1.00000
     48     -51.4393      1.00000
     49      -8.7680      1.00000
     50      -7.9340      1.00000
     51      -7.9047      1.00000
     52      -7.9047      1.00000
     53      -7.8419      1.00000
     54      -7.8419      1.00000
     55      -7.8123      1.00000
     56      -7.1665      1.00000
     57      -6.9233      1.00000
     58      -6.9233      1.00000
     59      -6.8690      1.00000
     60      -6.8690      1.00000
     61      -6.8270      1.00000
     62      -6.7554      1.00000
     63      -6.7554      1.00000
     64      -6.7438      1.00000
     65      -6.7239      1.00000
     66      -6.7239      1.00000
     67      -6.4970      1.00000
     68      -6.4922      1.00000
     69      -6.4922      1.00000
     70      -6.4678      1.00000
     71      -6.3422      1.00000
     72      -6.3422      1.00000
     73      -6.2214      1.00000
     74      -6.1831      1.00000
     75      -6.1692      1.00000
     76      -6.1692      1.00000
     77      -5.9888      1.00000
     78      -5.9615      1.00000
     79      -5.9615      1.00000
     80      -5.7662      1.00000
     81      -1.5557      1.00000
     82      -0.7382      1.00000
     83      -0.4651      1.00000
     84      -0.2268      1.00000
     85      -0.2268      1.00000
     86       0.0603      1.00000
     87       0.0603      1.00000
     88       0.1241      1.00000
     89       0.1366      1.00000
     90       0.1366      1.00000
     91       0.4522      1.00000
     92       0.4522      1.00000
     93       0.4850      1.00000
     94       0.6065      1.00000
     95       0.6065      1.00000
     96       0.9041      1.00000
     97       0.9452      1.00000
     98       0.9452      1.00000
     99       1.0351      1.00000
    100       1.0351      1.00000
    101       1.0545      1.00000
    102       1.1654      1.00000
    103       1.1688      1.00000
    104       1.1688      1.00000
    105       1.3469      1.00000
    106       1.6394      1.00000
    107       1.6394      1.00000
    108       1.8067      1.00000
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    110       1.8091      1.00000
    111       1.8897      1.00000
    112       1.9369      1.00000
    113       1.9369      1.00000
    114       1.9531      1.00000
    115       1.9531      1.00000
    116       1.9696      1.00000
    117       1.9718      1.00000
    118       2.0057      1.00000
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    120       2.0236      1.00000
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    128       2.2928      1.00000
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    130       2.3554      1.00000
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    132       2.4850      1.00000
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    134       2.5251      1.00000
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    136       2.8801      1.00000
    137       2.8840      1.00000
    138       2.8915      1.00000
    139       2.8915      1.00000
    140       2.9204      1.00000
    141       2.9689      1.00000
    142       2.9733      1.00000
    143       2.9733      1.00000
    144       3.0203      1.00000
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    146       3.0470      1.00000
    147       3.0615      1.00000
    148       3.0615      1.00000
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    150       3.1247      1.00000
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    155       3.3863      1.00000
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    157       3.4635      1.00000
    158       3.6374      1.00000
    159       3.8518      1.00000
    160       3.9614      1.00000
    161       3.9614      1.00000
    162       4.0727      1.00000
    163       4.0727      1.00000
    164       4.1661      1.00000
    165       4.1879      1.00000
    166       4.1879      1.00000
    167       4.2435      1.00000
    168       4.4520      1.00000
    169       4.5410      1.00000
    170       4.5410      1.00000
    171       4.6634      1.00000
    172       4.7079      1.00000
    173       4.7079      1.00000
    174       4.7956      1.00000
    175       4.7956      1.00000
    176       4.8759      1.00000
    177       5.1139      1.00000
    178       5.1139      1.00000
    179       5.1525      1.00000
    180       5.1609      1.00000
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    182       5.2930      1.00000
    183       5.2930      1.00000
    184       5.2979      1.00000
    185       5.3401      1.00000
    186       5.5510      1.00000
    187       5.5859      1.00000
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    189       5.6208      1.00000
    190       5.6217      1.00000
    191       5.6264      1.00000
    192       5.6264      1.00000
    193       5.6287      1.00000
    194       5.6321      1.00000
    195       5.6321      1.00000
    196       5.6478      1.00000
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    198       5.6757      1.00000
    199       5.6757      1.00000
    200       5.6870      1.00000
    201       5.6977      1.00000
    202       5.7110      1.00000
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    204       5.7395      1.00000
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    206       5.7508      1.00000
    207       5.7649      1.00000
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    211       5.9058      1.00000
    212       5.9783      1.00000
    213       5.9822      1.00000
    214       5.9822      1.00000
    215       6.0301      1.00000
    216       6.0857      1.00000
    217       6.0857      1.00000
    218       6.0945      1.00000
    219       6.2359      1.00000
    220       6.2359      1.00000
    221       6.2790      1.00000
    222       6.3371      1.00000
    223       6.3460      1.00000
    224       6.3460      1.00000
    225       6.4048      1.11741
    226       6.5401      1.21397
    227       6.6035      1.17530
    228       6.6035      1.29410
    229       6.6256      0.94487
    230       6.6256      0.76316
    231       6.7663      0.38197
    232       6.7867      0.27393
    233       6.7867      0.22555
    234       6.9487      0.00323
    235       6.9529      0.00180
    236       6.9529      0.00141
    237       7.9698      0.00000
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    239       7.9844      0.00000
    240       7.9871      0.00000
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    242       8.0444      0.00000
    243       8.0444      0.00000
    244       8.0803      0.00000
    245       8.0933      0.00000
    246       8.1453      0.00000
    247       8.1747      0.00000
    248       8.1747      0.00000
    249       8.2024      0.00000
    250       8.2186      0.00000
    251       8.2186      0.00000
    252       8.3548      0.00000
    253       8.3548      0.00000
    254       8.4469      0.00000
    255       8.4471      0.00000
    256       8.4471      0.00000
    257       8.5972      0.00000
    258       9.1057      0.00000
    259       9.2885      0.00000
    260       9.2885      0.00000
    261       9.8290      0.00000
    262      10.7837      0.00000
    263      10.7837      0.00000
    264      10.8701      0.00000
    265      11.0247      0.00000
    266      11.0247      0.00000
    267      11.2043      0.00000
    268      11.2043      0.00000
    269      11.2201      0.00000
    270      11.4347      0.00000
    271      11.5384      0.00000
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    273      11.6335      0.00000
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    275      11.7672      0.00000
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    277      12.0366      0.00000
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    279      12.1858      0.00000
    280      12.2272      0.00000
    281      12.2272      0.00000
    282      12.4077      0.00000
    283      12.5899      0.00000
    284      12.6057      0.00000
    285      12.6057      0.00000
    286      12.6643      0.00000
    287      12.7121      0.00000
    288      12.7121      0.00000
    289      12.9680      0.00000
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    292      12.9834      0.00000
    293      13.0348      0.00000
    294      13.0620      0.00000
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    296      13.0852      0.00000
    297      13.0949      0.00000
    298      13.1884      0.00000
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    300      13.3570      0.00000
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    305      13.6688      0.00000
    306      13.7779      0.00000
    307      13.7903      0.00000
    308      13.7903      0.00000
    309      14.3629      0.00000
    310      14.3629      0.00000
    311      14.3790      0.00000
    312      14.4951      0.00000
    313      14.4951      0.00000
    314      14.7484      0.00000
    315      14.7484      0.00000
    316      14.8393      0.00000
    317      14.8888      0.00000
    318      14.9491      0.00000
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    320      14.9702      0.00000
    321      15.0665      0.00000
    322      15.0665      0.00000
    323      15.1432      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6845      1.00000
      2     -51.6840      1.00000
      3     -51.6839      1.00000
      4     -51.6829      1.00000
      5     -51.6829      1.00000
      6     -51.6823      1.00000
      7     -51.6477      1.00000
      8     -51.6476      1.00000
      9     -51.6475      1.00000
     10     -51.6457      1.00000
     11     -51.6457      1.00000
     12     -51.6455      1.00000
     13     -51.6316      1.00000
     14     -51.6303      1.00000
     15     -51.6299      1.00000
     16     -51.6297      1.00000
     17     -51.6287      1.00000
     18     -51.6287      1.00000
     19     -51.6282      1.00000
     20     -51.6277      1.00000
     21     -51.6276      1.00000
     22     -51.6240      1.00000
     23     -51.6236      1.00000
     24     -51.6236      1.00000
     25     -51.6218      1.00000
     26     -51.6200      1.00000
     27     -51.6200      1.00000
     28     -51.6092      1.00000
     29     -51.6092      1.00000
     30     -51.6078      1.00000
     31     -51.5843      1.00000
     32     -51.5837      1.00000
     33     -51.5837      1.00000
     34     -51.5753      1.00000
     35     -51.5753      1.00000
     36     -51.5680      1.00000
     37     -51.5653      1.00000
     38     -51.5653      1.00000
     39     -51.5649      1.00000
     40     -51.5456      1.00000
     41     -51.5456      1.00000
     42     -51.5456      1.00000
     43     -51.5427      1.00000
     44     -51.5426      1.00000
     45     -51.5426      1.00000
     46     -51.4393      1.00000
     47     -51.4393      1.00000
     48     -51.4393      1.00000
     49      -8.5426      1.00000
     50      -8.4944      1.00000
     51      -7.8853      1.00000
     52      -7.8723      1.00000
     53      -7.8126      1.00000
     54      -7.8031      1.00000
     55      -7.3181      1.00000
     56      -7.2837      1.00000
     57      -7.1514      1.00000
     58      -7.0976      1.00000
     59      -7.0659      1.00000
     60      -6.9291      1.00000
     61      -6.7168      1.00000
     62      -6.7026      1.00000
     63      -6.6850      1.00000
     64      -6.6188      1.00000
     65      -6.6006      1.00000
     66      -6.5948      1.00000
     67      -6.5884      1.00000
     68      -6.4392      1.00000
     69      -6.4277      1.00000
     70      -6.3723      1.00000
     71      -6.3250      1.00000
     72      -6.3246      1.00000
     73      -6.2891      1.00000
     74      -6.2661      1.00000
     75      -6.2481      1.00000
     76      -6.1067      1.00000
     77      -6.0508      1.00000
     78      -5.9841      1.00000
     79      -5.9303      1.00000
     80      -5.8177      1.00000
     81      -1.0418      1.00000
     82      -0.9539      1.00000
     83      -0.5504      1.00000
     84      -0.3573      1.00000
     85      -0.1131      1.00000
     86       0.0258      1.00000
     87       0.0895      1.00000
     88       0.1814      1.00000
     89       0.2132      1.00000
     90       0.2372      1.00000
     91       0.2612      1.00000
     92       0.3212      1.00000
     93       0.3832      1.00000
     94       0.3962      1.00000
     95       0.4763      1.00000
     96       0.6164      1.00000
     97       0.7379      1.00000
     98       0.9636      1.00000
     99       1.0962      1.00000
    100       1.1140      1.00000
    101       1.1182      1.00000
    102       1.1891      1.00000
    103       1.3286      1.00000
    104       1.3645      1.00000
    105       1.3839      1.00000
    106       1.4174      1.00000
    107       1.4882      1.00000
    108       1.5067      1.00000
    109       1.5337      1.00000
    110       1.5909      1.00000
    111       1.7420      1.00000
    112       1.8000      1.00000
    113       1.8093      1.00000
    114       1.8244      1.00000
    115       1.8463      1.00000
    116       1.8593      1.00000
    117       1.8900      1.00000
    118       1.8998      1.00000
    119       1.9115      1.00000
    120       2.1112      1.00000
    121       2.2867      1.00000
    122       2.3188      1.00000
    123       2.3343      1.00000
    124       2.3462      1.00000
    125       2.3628      1.00000
    126       2.4581      1.00000
    127       2.4819      1.00000
    128       2.5226      1.00000
    129       2.5375      1.00000
    130       2.5873      1.00000
    131       2.5888      1.00000
    132       2.5967      1.00000
    133       2.6029      1.00000
    134       2.6563      1.00000
    135       2.6762      1.00000
    136       2.7347      1.00000
    137       2.7425      1.00000
    138       2.7928      1.00000
    139       2.8144      1.00000
    140       2.8509      1.00000
    141       2.9288      1.00000
    142       2.9532      1.00000
    143       2.9747      1.00000
    144       3.0284      1.00000
    145       3.0350      1.00000
    146       3.1040      1.00000
    147       3.1136      1.00000
    148       3.1486      1.00000
    149       3.2136      1.00000
    150       3.2588      1.00000
    151       3.2911      1.00000
    152       3.3395      1.00000
    153       3.3424      1.00000
    154       3.3923      1.00000
    155       3.4598      1.00000
    156       3.4696      1.00000
    157       3.5096      1.00000
    158       3.6471      1.00000
    159       3.8688      1.00000
    160       3.8880      1.00000
    161       3.9967      1.00000
    162       4.0237      1.00000
    163       4.0413      1.00000
    164       4.0571      1.00000
    165       4.0970      1.00000
    166       4.1213      1.00000
    167       4.1573      1.00000
    168       4.1931      1.00000
    169       4.2734      1.00000
    170       4.2908      1.00000
    171       4.3382      1.00000
    172       4.3553      1.00000
    173       4.7786      1.00000
    174       4.7790      1.00000
    175       4.8942      1.00000
    176       4.9235      1.00000
    177       5.0981      1.00000
    178       5.1589      1.00000
    179       5.2960      1.00000
    180       5.3099      1.00000
    181       5.3186      1.00000
    182       5.3616      1.00000
    183       5.3834      1.00000
    184       5.4012      1.00000
    185       5.4102      1.00000
    186       5.4481      1.00000
    187       5.4936      1.00000
    188       5.4987      1.00000
    189       5.5152      1.00000
    190       5.5345      1.00000
    191       5.5664      1.00000
    192       5.5796      1.00000
    193       5.6048      1.00000
    194       5.6118      1.00000
    195       5.6195      1.00000
    196       5.6292      1.00000
    197       5.6392      1.00000
    198       5.6423      1.00000
    199       5.6658      1.00000
    200       5.6729      1.00000
    201       5.6777      1.00000
    202       5.6841      1.00000
    203       5.6917      1.00000
    204       5.7110      1.00000
    205       5.7466      1.00000
    206       5.7620      1.00000
    207       5.7648      1.00000
    208       5.7652      1.00000
    209       5.8040      1.00000
    210       5.8167      1.00000
    211       5.8479      1.00000
    212       5.9123      1.00000
    213       5.9332      1.00000
    214       5.9723      1.00000
    215       5.9947      1.00000
    216       6.0352      1.00000
    217       6.1311      1.00000
    218       6.1600      1.00000
    219       6.1805      1.00000
    220       6.1862      1.00000
    221       6.2150      1.00000
    222       6.3071      1.00000
    223       6.3188      1.00000
    224       6.3348      1.00000
    225       6.5989      1.12827
    226       6.7882      0.88938
    227       6.8053      0.82719
    228       6.9357      0.41346
    229       7.0929      0.07087
    230       7.1538      0.03573
    231       7.1813      0.00578
    232       7.2186     -0.00008
    233       7.2662     -0.00285
    234       7.3145     -0.00024
    235       7.3507     -0.00015
    236       7.4172     -0.00015
    237       7.4344      0.00000
    238       7.5010      0.00000
    239       7.5312      0.00000
    240       7.5670      0.00000
    241       7.6267      0.00000
    242       7.6283      0.00000
    243       7.6639      0.00000
    244       7.7017      0.00000
    245       7.9066      0.00000
    246       7.9106      0.00000
    247       7.9312      0.00000
    248       8.0174      0.00000
    249       8.0637      0.00000
    250       8.1049      0.00000
    251       8.1632      0.00000
    252       8.1684      0.00000
    253       8.2128      0.00000
    254       8.2831      0.00000
    255       8.3038      0.00000
    256       8.3561      0.00000
    257       9.3664      0.00000
    258       9.5800      0.00000
    259      10.0272      0.00000
    260      10.0702      0.00000
    261      10.1797      0.00000
    262      10.3317      0.00000
    263      10.4526      0.00000
    264      10.4850      0.00000
    265      10.5645      0.00000
    266      10.7476      0.00000
    267      11.1049      0.00000
    268      11.1342      0.00000
    269      11.2140      0.00000
    270      11.4850      0.00000
    271      11.5624      0.00000
    272      11.6196      0.00000
    273      11.6433      0.00000
    274      11.8159      0.00000
    275      11.8561      0.00000
    276      11.8777      0.00000
    277      11.9602      0.00000
    278      12.1002      0.00000
    279      12.1553      0.00000
    280      12.2200      0.00000
    281      12.4304      0.00000
    282      12.5511      0.00000
    283      12.6729      0.00000
    284      12.7450      0.00000
    285      12.7534      0.00000
    286      12.8035      0.00000
    287      12.8220      0.00000
    288      12.8805      0.00000
    289      12.8844      0.00000
    290      12.8856      0.00000
    291      12.9111      0.00000
    292      13.0373      0.00000
    293      13.0792      0.00000
    294      13.1369      0.00000
    295      13.1554      0.00000
    296      13.2555      0.00000
    297      13.2781      0.00000
    298      13.3054      0.00000
    299      13.3476      0.00000
    300      13.4516      0.00000
    301      13.4812      0.00000
    302      13.5242      0.00000
    303      13.6223      0.00000
    304      13.6699      0.00000
    305      13.6862      0.00000
    306      13.8431      0.00000
    307      13.8677      0.00000
    308      13.8687      0.00000
    309      13.9408      0.00000
    310      13.9736      0.00000
    311      14.0271      0.00000
    312      14.0395      0.00000
    313      14.1783      0.00000
    314      14.2582      0.00000
    315      14.2736      0.00000
    316      14.3176      0.00000
    317      14.3855      0.00000
    318      14.4476      0.00000
    319      14.5232      0.00000
    320      14.5520      0.00000
    321      14.7330      0.00000
    322      14.7421      0.00000
    323      14.9168      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6845      1.00000
      2     -51.6840      1.00000
      3     -51.6840      1.00000
      4     -51.6829      1.00000
      5     -51.6828      1.00000
      6     -51.6823      1.00000
      7     -51.6478      1.00000
      8     -51.6476      1.00000
      9     -51.6476      1.00000
     10     -51.6457      1.00000
     11     -51.6457      1.00000
     12     -51.6455      1.00000
     13     -51.6316      1.00000
     14     -51.6303      1.00000
     15     -51.6299      1.00000
     16     -51.6297      1.00000
     17     -51.6287      1.00000
     18     -51.6287      1.00000
     19     -51.6282      1.00000
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    305      13.8378      0.00000
    306      14.1015      0.00000
    307      14.2171      0.00000
    308      14.5109      0.00000
    309      14.5109      0.00000
    310      14.6121      0.00000
    311      14.6121      0.00000
    312      14.6356      0.00000
    313      14.6938      0.00000
    314      14.6938      0.00000
    315      14.7940      0.00000
    316      14.7940      0.00000
    317      14.7941      0.00000
    318      14.9146      0.00000
    319      15.0310      0.00000
    320      15.0310      0.00000
    321      15.0794      0.00000
    322      15.1341      0.00000
    323      15.1525      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.503  14.494  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 14.494  24.708  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   1.983   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.000  -0.000   5.731   0.000   0.000  16.469   0.000   0.000
 -0.000  -0.000   0.000   5.731   0.000   0.000  16.469   0.000
 -0.000  -0.000   0.000   0.000   5.731   0.000   0.000  16.469
 pseudopotential strength for first ion, spin component:           2
  8.503  14.494  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 14.494  24.708  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   1.983   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.000  -0.000   5.731   0.000   0.000  16.469   0.000   0.000
 -0.000  -0.000   0.000   5.731   0.000   0.000  16.469   0.000
 -0.000  -0.000   0.000   0.000   5.731   0.000   0.000  16.469
 total augmentation occupancy for first ion, spin component:           1
  3.686  -1.026   0.000   0.000  -0.003   0.000   0.000   0.000
 -1.026   0.341   0.000   0.000   0.002  -0.000  -0.000  -0.000
  0.000   0.000   1.214  -0.002  -0.009  -0.086   0.000   0.000
  0.000   0.000  -0.002   1.214  -0.009   0.000  -0.086   0.000
 -0.003   0.002  -0.009  -0.009   1.230   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        0.388   0.361   0.000   0.748
    2        0.387   0.361   0.000   0.748
    3        0.386   0.360   0.000   0.747
    4        0.387   0.361   0.000   0.748
    5        0.387   0.361   0.000   0.748
    6        0.386   0.361   0.000   0.747
    7        0.418   0.283   0.000   0.700
    8        0.420   6.528   7.377  14.325
    9        0.418   6.518   7.398  14.334
   10        0.419   6.521   7.386  14.326
   11        0.412   6.510   7.431  14.352
   12        0.407   6.485   7.517  14.408
   13        0.418   6.518   7.380  14.317
   14        0.420   6.527   7.438  14.385
   15        0.417   6.518   7.469  14.403
   16        0.418   6.521   7.402  14.341
   17        0.420   6.527   7.453  14.400
   18        0.421   6.528   7.364  14.313
   19        0.406   6.489   7.403  14.298
   20        0.421   6.527   7.402  14.350
   21        0.420   6.527   7.430  14.377
   22        0.418   6.520   7.464  14.402
   23        0.404   6.495   7.351  14.250
   24        1.335   2.369   0.000   3.704
   25        1.327   2.386   0.000   3.714
   26        1.357   2.299   0.000   3.656
   27        1.327   2.381   0.000   3.708
   28        1.338   2.365   0.000   3.702
   29        1.327   2.385   0.000   3.712
   30        1.333   2.383   0.000   3.716
   31        1.359   2.296   0.000   3.655
   32        1.328   2.388   0.000   3.716
   33        1.326   2.387   0.000   3.713
   34        1.327   2.386   0.000   3.714
   35        1.328   2.389   0.000   3.716
   36        1.329   2.377   0.000   3.705
   37        1.351   2.307   0.000   3.658
   38        1.330   2.387   0.000   3.717
   39        1.326   2.383   0.000   3.709
   40        1.329   2.380   0.000   3.709
   41        1.327   2.388   0.000   3.715
   42        1.328   2.386   0.000   3.714
   43        1.353   2.315   0.000   3.668
   44        1.329   2.387   0.000   3.716
   45        1.327   2.386   0.000   3.713
   46        1.329   2.388   0.000   3.717
   47        1.327   2.388   0.000   3.715
   48        1.329   2.389   0.000   3.718
   49        1.327   2.386   0.000   3.714
   50        1.329   2.381   0.000   3.710
   51        1.328   2.385   0.000   3.713
   52        1.348   2.317   0.000   3.665
   53        1.329   2.387   0.000   3.715
   54        1.327   2.389   0.000   3.716
   55        1.327   2.387   0.000   3.714
--------------------------------------------------
tot         52.038 182.612 118.665 353.315
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000   0.000   0.000   0.000
    4        0.000  -0.000   0.000   0.000
    5        0.000  -0.000   0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000  -0.000   0.000   0.000
    9       -0.000   0.000  -0.001  -0.001
   10       -0.000  -0.000  -0.001  -0.001
   11        0.000   0.000   0.001   0.001
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000  -0.000  -0.000  -0.001
   15        0.000  -0.000   0.002   0.002
   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   0.001   0.001
   20       -0.000   0.000   0.000   0.000
   21       -0.000   0.000  -0.000  -0.000
   22        0.000   0.000   0.001   0.001
   23        0.000   0.000   0.001   0.001
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27       -0.000   0.000   0.000  -0.000
   28       -0.000   0.000   0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000   0.000   0.000
   32        0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000  -0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44       -0.000   0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000   0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000   0.002   0.002
 
    CHARGE:  cpu time    0.6772: real time    0.6805
    FORLOC:  cpu time    0.0536: real time    0.0538
    FORNL :  cpu time    3.7453: real time    3.7649
    STRESS:  cpu time   11.2418: real time   11.3009
    FORCOR:  cpu time    0.3261: real time    0.3277
    FORHAR:  cpu time    0.0805: real time    0.0808
    MIXING:  cpu time    0.0099: real time    0.0100
    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   -9876.33665 -9876.33665 -9876.33665   185.56802  -185.56802   185.56802
  Hartree  7600.91602  7600.91602  7600.91602   115.66539  -115.66539   115.66539
  E(xc)   -2320.12217 -2320.12217 -2320.12217     0.10219    -0.10219     0.10219
  Local   -5104.94532 -5104.94532 -5104.94532  -297.08216   297.08216  -297.08216
  n-local  1921.38323  1925.56668  1930.24793     0.57668    -0.39773     0.45942
  augment  1768.68233  1768.68233  1768.68233    -0.59710     0.59710    -0.59710
  Kinetic  4719.39777  4739.03611  4747.14397    -4.73205     5.54086    -4.87413
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.97343    -0.97343    -0.97343    -0.91473     0.91473    -0.91473
  in kB      -1.76130    -1.76130    -1.76130    -1.65509     1.65509    -1.65509
  external pressure =       -1.76 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
 -----------------------------------------------------------------------------------------------
   -.183E+01 -.157E+01 -.157E+01   0.187E+01 0.158E+01 0.158E+01   -.170E-02 0.128E-01 0.128E-01   0.134E-03 0.186E-03 0.186E-03
   0.219E+01 0.180E+01 0.180E+01   -.244E+01 -.198E+01 -.198E+01   0.257E+00 0.220E+00 0.220E+00   -.116E-03 -.140E-03 -.140E-03
   0.157E+01 -.157E+01 0.183E+01   -.158E+01 0.158E+01 -.187E+01   -.128E-01 0.128E-01 0.170E-02   -.186E-03 0.186E-03 -.134E-03
   0.157E+01 0.183E+01 -.157E+01   -.158E+01 -.187E+01 0.158E+01   -.128E-01 0.170E-02 0.128E-01   -.186E-03 -.134E-03 0.186E-03
   -.180E+01 -.219E+01 0.180E+01   0.198E+01 0.244E+01 -.198E+01   -.220E+00 -.257E+00 0.220E+00   0.140E-03 0.116E-03 -.140E-03
   -.180E+01 0.180E+01 -.219E+01   0.198E+01 -.198E+01 0.244E+01   -.220E+00 0.220E+00 -.257E+00   0.140E-03 -.140E-03 0.116E-03
   -.181E+01 0.181E+01 0.181E+01   0.303E+01 -.303E+01 -.303E+01   -.150E+01 0.150E+01 0.150E+01   -.574E-04 0.574E-04 0.574E-04
   0.165E+02 0.241E+02 0.785E+01   -.166E+02 -.224E+02 -.869E+01   0.585E-01 -.175E+01 0.851E+00   0.164E-03 0.106E-02 -.130E-02
   -.370E+02 -.167E+02 0.370E+02   0.371E+02 0.141E+02 -.371E+02   -.150E+00 0.252E+01 0.150E+00   0.146E-02 0.456E-03 -.146E-02
   0.224E+02 -.224E+02 0.678E+01   -.223E+02 0.223E+02 -.407E+01   -.484E-01 0.484E-01 -.265E+01   -.127E-02 0.127E-02 0.278E-03
   -.404E+00 0.404E+00 0.404E+00   0.276E+00 -.276E+00 -.276E+00   0.130E+00 -.130E+00 -.130E+00   -.273E-03 0.273E-03 0.273E-03
   0.216E+02 -.216E+02 -.206E+02   -.217E+02 0.217E+02 0.188E+02   0.947E-02 -.947E-02 0.181E+01   0.470E-04 -.470E-04 0.518E-03
   -.370E+02 0.370E+02 -.167E+02   0.371E+02 -.371E+02 0.141E+02   -.150E+00 0.150E+00 0.252E+01   0.146E-02 -.146E-02 0.456E-03
   -.241E+02 -.165E+02 0.785E+01   0.224E+02 0.166E+02 -.869E+01   0.175E+01 -.585E-01 0.851E+00   -.106E-02 -.164E-03 -.130E-02
   0.167E+02 0.370E+02 0.370E+02   -.141E+02 -.371E+02 -.371E+02   -.252E+01 0.150E+00 0.150E+00   -.456E-03 -.146E-02 -.146E-02
   0.224E+02 0.678E+01 -.224E+02   -.223E+02 -.407E+01 0.223E+02   -.484E-01 -.265E+01 0.484E-01   -.127E-02 0.278E-03 0.127E-02
   -.241E+02 0.785E+01 -.165E+02   0.224E+02 -.869E+01 0.166E+02   0.175E+01 0.851E+00 -.585E-01   -.106E-02 -.130E-02 -.164E-03
   0.165E+02 0.785E+01 0.241E+02   -.166E+02 -.869E+01 -.224E+02   0.585E-01 0.851E+00 -.175E+01   0.164E-03 -.130E-02 0.106E-02
   0.216E+02 -.206E+02 -.216E+02   -.217E+02 0.188E+02 0.217E+02   0.947E-02 0.181E+01 -.947E-02   0.470E-04 0.518E-03 -.470E-04
   -.785E+01 -.165E+02 0.241E+02   0.869E+01 0.166E+02 -.224E+02   -.851E+00 -.585E-01 -.175E+01   0.130E-02 -.164E-03 0.106E-02
   -.785E+01 0.241E+02 -.165E+02   0.869E+01 -.224E+02 0.166E+02   -.851E+00 -.175E+01 -.585E-01   0.130E-02 0.106E-02 -.164E-03
   -.678E+01 -.224E+02 -.224E+02   0.407E+01 0.223E+02 0.223E+02   0.265E+01 0.484E-01 0.484E-01   -.278E-03 0.127E-02 0.127E-02
   0.206E+02 -.216E+02 -.216E+02   -.188E+02 0.217E+02 0.217E+02   -.181E+01 -.947E-02 -.947E-02   -.518E-03 -.470E-04 -.470E-04
   -.198E+03 -.169E+03 0.198E+03   0.200E+03 0.170E+03 -.200E+03   -.160E+01 -.247E+00 0.160E+01   -.889E-04 0.409E-03 0.889E-04
   0.191E+03 -.191E+03 0.197E+03   -.191E+03 0.191E+03 -.197E+03   0.101E+00 -.101E+00 -.272E+00   0.404E-04 -.404E-04 -.144E-02
   0.215E+03 -.215E+03 -.215E+03   -.218E+03 0.218E+03 0.218E+03   0.325E+01 -.325E+01 -.325E+01   -.247E-03 0.247E-03 0.247E-03
   -.197E+03 -.191E+03 -.191E+03   0.197E+03 0.191E+03 0.191E+03   0.272E+00 -.101E+00 -.101E+00   0.144E-02 -.404E-04 -.404E-04
   -.198E+03 0.198E+03 -.169E+03   0.200E+03 -.200E+03 0.170E+03   -.160E+01 0.160E+01 -.247E+00   -.889E-04 0.889E-04 0.409E-03
   0.191E+03 0.197E+03 -.191E+03   -.191E+03 -.197E+03 0.191E+03   0.101E+00 -.272E+00 -.101E+00   0.404E-04 -.144E-02 -.404E-04
   0.169E+03 0.198E+03 0.198E+03   -.170E+03 -.200E+03 -.200E+03   0.247E+00 0.160E+01 0.160E+01   -.409E-03 0.889E-04 0.889E-04
   -.220E+03 0.220E+03 0.220E+03   0.223E+03 -.223E+03 -.223E+03   -.337E+01 0.337E+01 0.337E+01   0.363E-03 -.363E-03 -.363E-03
   -.179E+03 -.176E+03 0.191E+03   0.179E+03 0.176E+03 -.191E+03   -.476E-01 0.671E-01 -.206E+00   0.157E-03 -.455E-03 0.239E-03
   -.185E+03 -.193E+03 -.190E+03   0.185E+03 0.193E+03 0.190E+03   0.246E-01 0.558E-01 0.139E+00   -.464E-03 -.478E-04 0.142E-03
   -.179E+03 0.191E+03 -.176E+03   0.179E+03 -.191E+03 0.176E+03   -.476E-01 -.206E+00 0.671E-01   0.157E-03 0.239E-03 -.455E-03
   -.188E+03 0.192E+03 0.188E+03   0.188E+03 -.192E+03 -.188E+03   -.175E+00 -.710E+00 0.175E+00   -.379E-03 -.573E-03 0.379E-03
   0.195E+03 0.194E+03 0.194E+03   -.195E+03 -.194E+03 -.194E+03   -.211E+00 0.618E-01 0.618E-01   -.146E-02 0.107E-03 0.107E-03
   0.216E+03 0.193E+03 -.216E+03   -.219E+03 -.195E+03 0.219E+03   0.286E+01 0.146E+01 -.286E+01   0.272E-04 -.583E-03 -.272E-04
   0.188E+03 -.182E+03 -.182E+03   -.187E+03 0.182E+03 0.182E+03   -.566E+00 -.893E-01 -.893E-01   -.358E-03 -.457E-03 -.457E-03
   0.190E+03 -.193E+03 0.185E+03   -.190E+03 0.193E+03 -.185E+03   -.139E+00 0.558E-01 -.246E-01   -.142E-03 -.478E-04 0.464E-03
   -.194E+03 -.195E+03 0.194E+03   0.194E+03 0.195E+03 -.194E+03   -.618E-01 0.211E+00 0.618E-01   -.107E-03 0.146E-02 0.107E-03
   -.188E+03 0.188E+03 0.192E+03   0.188E+03 -.188E+03 -.192E+03   -.175E+00 0.175E+00 -.710E+00   -.379E-03 0.379E-03 -.573E-03
   0.176E+03 0.179E+03 0.191E+03   -.176E+03 -.179E+03 -.191E+03   -.671E-01 0.476E-01 -.206E+00   0.455E-03 -.157E-03 0.239E-03
   0.216E+03 -.216E+03 0.193E+03   -.219E+03 0.219E+03 -.195E+03   0.286E+01 -.286E+01 0.146E+01   0.272E-04 -.272E-04 -.583E-03
   0.182E+03 -.188E+03 -.182E+03   -.182E+03 0.187E+03 0.182E+03   0.893E-01 0.566E+00 -.893E-01   0.457E-03 0.358E-03 -.457E-03
   0.190E+03 0.185E+03 -.193E+03   -.190E+03 -.185E+03 0.193E+03   -.139E+00 -.246E-01 0.558E-01   -.142E-03 0.464E-03 -.478E-04
   -.191E+03 0.179E+03 -.176E+03   0.191E+03 -.179E+03 0.176E+03   0.206E+00 0.476E-01 0.671E-01   -.239E-03 -.157E-03 -.455E-03
   -.185E+03 -.190E+03 -.193E+03   0.185E+03 0.190E+03 0.193E+03   0.246E-01 0.139E+00 0.558E-01   -.464E-03 0.142E-03 -.478E-04
   -.191E+03 -.176E+03 0.179E+03   0.191E+03 0.176E+03 -.179E+03   0.206E+00 0.671E-01 0.476E-01   -.239E-03 -.455E-03 -.157E-03
   0.182E+03 -.182E+03 -.188E+03   -.182E+03 0.182E+03 0.187E+03   0.893E-01 -.893E-01 0.566E+00   0.457E-03 -.457E-03 0.358E-03
   -.194E+03 0.194E+03 -.195E+03   0.194E+03 -.194E+03 0.195E+03   -.618E-01 0.618E-01 0.211E+00   -.107E-03 0.107E-03 0.146E-02
   0.176E+03 0.191E+03 0.179E+03   -.176E+03 -.191E+03 -.179E+03   -.671E-01 -.206E+00 0.476E-01   0.455E-03 0.239E-03 -.157E-03
   -.193E+03 -.216E+03 -.216E+03   0.195E+03 0.219E+03 0.219E+03   -.146E+01 -.286E+01 -.286E+01   0.583E-03 -.272E-04 -.272E-04
   -.192E+03 0.188E+03 0.188E+03   0.192E+03 -.188E+03 -.188E+03   0.710E+00 0.175E+00 0.175E+00   0.573E-03 0.379E-03 0.379E-03
   0.193E+03 0.185E+03 -.190E+03   -.193E+03 -.185E+03 0.190E+03   -.558E-01 -.246E-01 0.139E+00   0.478E-04 0.464E-03 0.142E-03
   0.193E+03 -.190E+03 0.185E+03   -.193E+03 0.190E+03 -.185E+03   -.558E-01 0.139E+00 -.246E-01   0.478E-04 0.142E-03 0.464E-03
 -----------------------------------------------------------------------------------------------
   0.585E+00 -.585E+00 -.585E+00   -.625E-12 0.142E-12 -.284E-12   -.582E+00 0.582E+00 0.582E+00   -.361E-03 0.361E-03 0.361E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00097      0.00017      0.00017         0.031890      0.015427      0.015427
      2.38339      7.18604      7.18604         0.000952      0.039379      0.039379
      4.80119      0.00017      4.80039        -0.015427      0.015427     -0.031890
      4.80119      4.80039      0.00017        -0.015427     -0.031890      0.015427
      7.21804      2.41797      7.18604        -0.039379     -0.000952      0.039379
      7.21804      7.18604      2.41797        -0.039379      0.039379     -0.000952
      1.42871      3.37266      3.37266        -0.273026      0.273026      0.273026
      1.21124      1.19825      6.01773        -0.032672     -0.051612      0.003300
      8.38126      8.39172      6.02283        -0.000108      0.000339      0.000108
      3.61508      1.18628      8.42293         0.039001     -0.039001      0.056377
      5.99811      8.40597      8.40597         0.002177     -0.002177     -0.002177
      1.21891      3.58245      8.39718        -0.006374      0.006374     -0.025383
      8.38126      6.02283      8.39172        -0.000108      0.000108      0.000339
      3.60311      3.59012      6.01773         0.051612      0.032672      0.003300
      6.01237      6.02283      6.02283        -0.000339      0.000108      0.000108
      3.61508      8.42293      1.18628         0.039001      0.056377     -0.039001
      3.60311      6.01773      3.59012         0.051612      0.003300      0.032672
      1.21124      6.01773      1.19825        -0.032672      0.003300     -0.051612
      1.21891      8.39718      3.58245        -0.006374     -0.025383      0.006374
      8.38636      3.59012      1.19825        -0.003300      0.032672     -0.051612
      8.38636      1.19825      3.59012        -0.003300     -0.051612      0.032672
      5.98116      1.18628      1.18628        -0.056377     -0.039001     -0.039001
      6.00691      3.58245      3.58245         0.025383      0.006374      0.006374
      1.05133      1.11234      3.75004        -0.142077      0.126773      0.142077
      6.12695      8.27714      6.14204        -0.000480      0.000480     -0.011138
      3.73482      1.06654      1.06654         0.132134     -0.132134     -0.132134
      8.26205      8.27714      8.27714         0.011138      0.000480      0.000480
      1.05133      3.75004      1.11234        -0.142077      0.142077      0.126773
      6.12695      6.14204      8.27714        -0.000480     -0.011138      0.000480
      3.68902      3.75004      3.75004        -0.126773      0.142077      0.142077
      8.24036      6.16373      6.16373         0.005280     -0.005280     -0.005280
      1.06080      5.86204      8.51468        -0.020287     -0.015396      0.012164
      3.47594      8.27974      3.45814         0.002454      0.033392     -0.035668
      1.06080      8.51468      5.86204        -0.020287      0.012164     -0.015396
      3.47605      6.13821      1.32532         0.011682     -0.043436     -0.011682
      3.72494      8.52904      8.52904         0.063545      0.006091      0.006091
      1.36302      6.12923      3.43834         0.030408     -0.469182     -0.030408
      3.71126      5.86184      5.86184         0.051473      0.064509      0.064509
      1.34322      8.27974      1.32543         0.035668      0.033392     -0.002454
      5.87505      1.07642      8.52904        -0.006091     -0.063545      0.006091
      3.47605      1.32532      6.13821         0.011682     -0.011682     -0.043436
      8.54204      3.74056      8.51468         0.015396      0.020287      0.012164
      1.36302      3.43834      6.12923         0.030408     -0.030408     -0.469182
      8.54225      1.09010      5.86184        -0.064509     -0.051473      0.064509
      1.34322      1.32543      8.27974         0.035668     -0.002454      0.033392
      5.88941      3.74056      5.86204        -0.012164      0.020287     -0.015396
      3.47594      3.45814      8.27974         0.002454     -0.035668      0.033392
      5.88941      5.86204      3.74056        -0.012164     -0.015396      0.020287
      8.54225      5.86184      1.09010        -0.064509      0.064509     -0.051473
      5.87505      8.52904      1.07642        -0.006091      0.006091     -0.063545
      8.54204      8.51468      3.74056         0.015396      0.012164      0.020287
      8.27486      3.43834      3.43834         0.469182     -0.030408     -0.030408
      8.26588      1.32532      1.32532         0.043436     -0.011682     -0.011682
      6.12434      1.32543      3.45814        -0.033392     -0.002454     -0.035668
      6.12434      3.45814      1.32543        -0.033392     -0.035668     -0.002454
 -----------------------------------------------------------------------------------
    total drift:                                0.002705     -0.002707     -0.002706


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.80381669 eV

  energy  without entropy=     -299.80381669  energy(sigma->0) =     -299.80381669
 
 d Force = 0.1494031E+00[ 0.783E-01, 0.220E+00]  d Energy = 0.1523650E+00-0.296E-02
 d Force = 0.1894231E+02[ 0.145E+02, 0.234E+02]  d Ewald  = 0.1893769E+02 0.462E-02


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


    POTLOK:  cpu time    0.3011: real time    0.3025


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


  energy of chain is (eV)         0.000000 for this image         0.000000
  tangential force (eV/A)         0.444556
  left and right image   0.410157  0.468345 A
 TANGENT                                        CHAIN-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02203      0.01153      0.01153        -0.009794     -0.005124     -0.005124
     -0.00412      0.00613      0.00613         0.001833     -0.002726     -0.002726
     -0.01153      0.01153     -0.02203         0.005124     -0.005124      0.009794
     -0.01153     -0.02203      0.01153         0.005124      0.009794     -0.005124
     -0.00613      0.00412      0.00613         0.002726     -0.001833     -0.002726
     -0.00613      0.00613      0.00412         0.002726     -0.002726     -0.001833
     -0.54793      0.54793      0.54793         0.243584     -0.243584     -0.243584
     -0.01517     -0.01532     -0.01169         0.006744      0.006809      0.005199
     -0.00246     -0.00412      0.00246         0.001094      0.001830     -0.001094
      0.01139     -0.01139     -0.00471        -0.005065      0.005065      0.002095
      0.00345     -0.00345     -0.00345        -0.001533      0.001533      0.001533
     -0.02430      0.02430      0.01303         0.010804     -0.010804     -0.005790
     -0.00246      0.00246     -0.00412         0.001094     -0.001094      0.001830
      0.01532      0.01517     -0.01169        -0.006809     -0.006744      0.005199
      0.00412      0.00246      0.00246        -0.001830     -0.001094     -0.001094
      0.01139     -0.00471     -0.01139        -0.005065      0.002095      0.005065
      0.01532     -0.01169      0.01517        -0.006809      0.005199     -0.006744
     -0.01517     -0.01169     -0.01532         0.006744      0.005199      0.006809
     -0.02430      0.01303      0.02430         0.010804     -0.005790     -0.010804
      0.01169      0.01517     -0.01532        -0.005199     -0.006744      0.006809
      0.01169     -0.01532      0.01517        -0.005199      0.006809     -0.006744
      0.00471     -0.01139     -0.01139        -0.002095      0.005065      0.005065
     -0.01303      0.02430      0.02430         0.005790     -0.010804     -0.010804
     -0.00987      0.10868      0.00987         0.004389     -0.048315     -0.004389
     -0.00354      0.00354     -0.00450         0.001575     -0.001575      0.002000
      0.02785     -0.02785     -0.02785        -0.012383      0.012383      0.012383
      0.00450      0.00354      0.00354        -0.002000     -0.001575     -0.001575
     -0.00987      0.00987      0.10868         0.004389     -0.004389     -0.048315
     -0.00354     -0.00450      0.00354         0.001575      0.002000     -0.001575
     -0.10868      0.00987      0.00987         0.048315     -0.004389     -0.004389
      0.00364     -0.00364     -0.00364        -0.001618      0.001618      0.001618
     -0.00573      0.00172      0.00878         0.002546     -0.000767     -0.003904
     -0.01217      0.00636     -0.00260         0.005412     -0.002829      0.001157
     -0.00573      0.00878      0.00172         0.002546     -0.003904     -0.000767
     -0.00426     -0.01541      0.00426         0.001896      0.006850     -0.001896
      0.01188     -0.00438     -0.00438        -0.005281      0.001946      0.001946
      0.00493     -0.12286     -0.00493        -0.002193      0.054618      0.002193
      0.01283      0.00921      0.00921        -0.005704     -0.004094     -0.004094
      0.00260      0.00636      0.01217        -0.001157     -0.002829     -0.005412
      0.00438     -0.01188     -0.00438        -0.001946      0.005281      0.001946
     -0.00426      0.00426     -0.01541         0.001896     -0.001896      0.006850
     -0.00172      0.00573      0.00878         0.000767     -0.002546     -0.003904
      0.00493     -0.00493     -0.12286        -0.002193      0.002193      0.054618
     -0.00921     -0.01283      0.00921         0.004094      0.005704     -0.004094
      0.00260      0.01217      0.00636        -0.001157     -0.005412     -0.002829
     -0.00878      0.00573      0.00172         0.003904     -0.002546     -0.000767
     -0.01217     -0.00260      0.00636         0.005412      0.001157     -0.002829
     -0.00878      0.00172      0.00573         0.003904     -0.000767     -0.002546
     -0.00921      0.00921     -0.01283         0.004094     -0.004094      0.005704
      0.00438     -0.00438     -0.01188        -0.001946      0.001946      0.005281
     -0.00172      0.00878      0.00573         0.000767     -0.003904     -0.002546
      0.12286     -0.00493     -0.00493        -0.054618      0.002193      0.002193
      0.01541      0.00426      0.00426        -0.006850     -0.001896     -0.001896
     -0.00636      0.01217     -0.00260         0.002829     -0.005412      0.001157
     -0.00636     -0.00260      0.01217         0.002829      0.001157     -0.005412
 -----------------------------------------------------------------------------------
 CHAIN + TOTAL  (eV/Angst)
 ----------------------------------------------
      0.02210      0.01030      0.01030
      0.00279      0.03665      0.03665
     -0.01030      0.01030     -0.02210
     -0.01030     -0.02210      0.01030
     -0.03665     -0.00279      0.03665
     -0.03665      0.03665     -0.00279
     -0.02944      0.02944      0.02944
     -0.02593     -0.04480      0.00850
      0.00099      0.00217     -0.00099
      0.03394     -0.03394      0.05847
      0.00064     -0.00064     -0.00064
      0.00443     -0.00443     -0.03117
      0.00099     -0.00099      0.00217
      0.04480      0.02593      0.00850
     -0.00217     -0.00099     -0.00099
      0.03394      0.05847     -0.03394
      0.04480      0.00850      0.02593
     -0.02593      0.00850     -0.04480
      0.00443     -0.03117     -0.00443
     -0.00850      0.02593     -0.04480
     -0.00850     -0.04480      0.02593
     -0.05847     -0.03394     -0.03394
      0.03117     -0.00443     -0.00443
     -0.13769      0.07846      0.13769
      0.00109     -0.00109     -0.00914
      0.11975     -0.11975     -0.11975
      0.00914     -0.00109     -0.00109
     -0.13769      0.13769      0.07846
      0.00109     -0.00914     -0.00109
     -0.07846      0.13769      0.13769
      0.00366     -0.00366     -0.00366
     -0.01774     -0.01616      0.00826
      0.00787      0.03056     -0.03451
     -0.01774      0.00826     -0.01616
      0.01358     -0.03659     -0.01358
      0.05826      0.00804      0.00804
      0.02821     -0.41456     -0.02821
      0.04577      0.06041      0.06041
      0.03451      0.03056     -0.00787
     -0.00804     -0.05826      0.00804
      0.01358     -0.01358     -0.03659
      0.01616      0.01774      0.00826
      0.02821     -0.02821     -0.41456
     -0.06041     -0.04577      0.06041
      0.03451     -0.00787      0.03056
     -0.00826      0.01774     -0.01616
      0.00787     -0.03451      0.03056
     -0.00826     -0.01616      0.01774
     -0.06041      0.06041     -0.04577
     -0.00804      0.00804     -0.05826
      0.01616      0.00826      0.01774
      0.41456     -0.02821     -0.02821
      0.03659     -0.01358     -0.01358
     -0.03056     -0.00787     -0.03451
     -0.03056     -0.03451     -0.00787
 ----------------------------------------------
 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   57.3863: real time   57.6050
    FEWALD:  cpu time    0.0015: real time    0.0015

 real space projection operators:
  total allocation   :      16154.88 KBytes
  max/ min on nodes  :       1377.17       1314.88

    ORTHCH:  cpu time    1.9020: real time    1.9136
     LOOP+:  cpu time  397.2318: real time  399.3494


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


    POTLOK:  cpu time    0.3350: real time    0.3406
    SETDIJ:  cpu time    0.0290: real time    0.0291
     EDDAV:  cpu time   22.5819: real time   22.7015
 BZINTS: Fermi energy:  6.967841;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.491213
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7115: real time    0.7149
    MIXING:  cpu time    0.0063: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time   23.6668: real time   23.7955

 eigenvalue-minimisations  :  6592
 total energy-change (2. order) : 0.9783947E-02  (-0.3361071E+00)
 number of electron     452.9999922 magnetization       0.0026455
 augmentation part      131.9889397 magnetization       0.0015830

 Broyden mixing:
  rms(total) = 0.10417E+00    rms(broyden)= 0.10399E+00
  rms(prec ) = 0.11462E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.52364048
  -Hartree energ DENC   =    -22802.81788099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.30723166
  PAW double counting   =     63220.68095388   -66064.37340248
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.07327822
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.79403457 eV

  energy without entropy =     -299.79403457  energy(sigma->0) =     -299.79403457


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




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


    POTLOK:  cpu time    0.3171: real time    0.3188
    SETDIJ:  cpu time    0.0271: real time    0.0272
     EDDAV:  cpu time   20.3817: real time   20.4925
 BZINTS: Fermi energy:  6.966576;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.497056
       DOS:  cpu time    0.0026: real time    0.0026
    CHARGE:  cpu time    0.7156: real time    0.7191
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time   21.4517: real time   21.5679

 eigenvalue-minimisations  :  5872
 total energy-change (2. order) :-0.6655322E-01  (-0.6485768E-01)
 number of electron     452.9999922 magnetization       0.0027294
 augmentation part      132.0116338 magnetization       0.0014388

 Broyden mixing:
  rms(total) = 0.15364E+00    rms(broyden)= 0.15357E+00
  rms(prec ) = 0.22413E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3656
  0.3656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.52364048
  -Hartree energ DENC   =    -22802.37599009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.30092118
  PAW double counting   =     63236.03438369   -66079.67683323
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.62541092
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.86058779 eV

  energy without entropy =     -299.86058779  energy(sigma->0) =     -299.86058779


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




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


    POTLOK:  cpu time    0.3184: real time    0.3204
    SETDIJ:  cpu time    0.0272: real time    0.0273
     EDDAV:  cpu time   21.0271: real time   21.1400
 BZINTS: Fermi energy:  6.966543;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.487935
       DOS:  cpu time    0.0029: real time    0.0030
    CHARGE:  cpu time    0.7120: real time    0.7154
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time   22.0948: real time   22.2134

 eigenvalue-minimisations  :  6112
 total energy-change (2. order) :-0.3707221E-02  (-0.2042143E-01)
 number of electron     452.9999922 magnetization       0.0029212
 augmentation part      131.9850017 magnetization       0.0016311

 Broyden mixing:
  rms(total) = 0.15244E+00    rms(broyden)= 0.15226E+00
  rms(prec ) = 0.22325E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4548
  0.7708  0.1389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.52364048
  -Hartree energ DENC   =    -22802.84002203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.31348488
  PAW double counting   =     63236.40232388   -66080.12600983
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.09641349
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.86429501 eV

  energy without entropy =     -299.86429501  energy(sigma->0) =     -299.86429501


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




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


    POTLOK:  cpu time    0.3210: real time    0.3230
    SETDIJ:  cpu time    0.0271: real time    0.0272
     EDDAV:  cpu time   20.9173: real time   21.0360
 BZINTS: Fermi energy:  6.971423;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.500217
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7126: real time    0.7163
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time   21.9879: real time   22.1123

 eigenvalue-minimisations  :  6096
 total energy-change (2. order) : 0.6316790E-02  (-0.5121648E-02)
 number of electron     452.9999922 magnetization       0.0029764
 augmentation part      131.9853960 magnetization       0.0015417

 Broyden mixing:
  rms(total) = 0.73307E-01    rms(broyden)= 0.73203E-01
  rms(prec ) = 0.10294E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3601
  0.7384  0.2100  0.1320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.52364048
  -Hartree energ DENC   =    -22803.02681809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.32038361
  PAW double counting   =     63234.09399176   -66077.85154677
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.87633031
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.85797822 eV

  energy without entropy =     -299.85797822  energy(sigma->0) =     -299.85797822


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




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


    POTLOK:  cpu time    0.3181: real time    0.3201
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   21.1153: real time   21.2328
 BZINTS: Fermi energy:  6.968153;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.494415
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7114: real time    0.7151
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time   22.1831: real time   22.3064

 eigenvalue-minimisations  :  6160
 total energy-change (2. order) : 0.5276197E-02  (-0.1855816E-02)
 number of electron     452.9999922 magnetization       0.0033584
 augmentation part      131.9876891 magnetization       0.0018442

 Broyden mixing:
  rms(total) = 0.40410E-01    rms(broyden)= 0.40333E-01
  rms(prec ) = 0.52741E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5437
  0.9627  0.9627  0.1445  0.1049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.52364048
  -Hartree energ DENC   =    -22802.93215205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.31760147
  PAW double counting   =     63233.61036759   -66077.35163896
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.97922166
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.85270202 eV

  energy without entropy =     -299.85270202  energy(sigma->0) =     -299.85270202


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




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


    POTLOK:  cpu time    0.3262: real time    0.3281
    SETDIJ:  cpu time    0.0271: real time    0.0272
     EDDAV:  cpu time   22.3137: real time   22.4360
 BZINTS: Fermi energy:  6.966805;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.497441
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7178: real time    0.7217
    MIXING:  cpu time    0.0087: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time   23.3965: real time   23.5247

 eigenvalue-minimisations  :  6576
 total energy-change (2. order) :-0.2166449E-02  (-0.6004015E-03)
 number of electron     452.9999923 magnetization       0.0036368
 augmentation part      132.0075437 magnetization       0.0018769

 Broyden mixing:
  rms(total) = 0.41058E-01    rms(broyden)= 0.41039E-01
  rms(prec ) = 0.56846E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5352
  1.1009  1.1009  0.2271  0.1436  0.1037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.52364048
  -Hartree energ DENC   =    -22802.43902001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.30410055
  PAW double counting   =     63229.89948409   -66073.53686433
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.56491034
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.85486847 eV

  energy without entropy =     -299.85486847  energy(sigma->0) =     -299.85486847


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




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


    POTLOK:  cpu time    0.3208: real time    0.3227
    SETDIJ:  cpu time    0.0274: real time    0.0275
     EDDAV:  cpu time   22.0629: real time   22.1834
 BZINTS: Fermi energy:  6.968092;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.496665
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.7193: real time    0.7230
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time   23.1413: real time   23.2675

 eigenvalue-minimisations  :  6456
 total energy-change (2. order) : 0.1332563E-02  (-0.2767494E-03)
 number of electron     452.9999922 magnetization       0.0043773
 augmentation part      132.0022933 magnetization       0.0025088

 Broyden mixing:
  rms(total) = 0.16299E-01    rms(broyden)= 0.16277E-01
  rms(prec ) = 0.19744E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6987
  1.4868  1.4868  0.7820  0.1037  0.1427  0.1901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.52364048
  -Hartree energ DENC   =    -22802.63764916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.31001799
  PAW double counting   =     63228.71002909   -66072.37050860
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.34776681
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.85353591 eV

  energy without entropy =     -299.85353591  energy(sigma->0) =     -299.85353591


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




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


    POTLOK:  cpu time    0.3005: real time    0.3022
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time   22.5657: real time   22.6909
 BZINTS: Fermi energy:  6.970634;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.496257
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6972: real time    0.7007
    MIXING:  cpu time    0.0080: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time   23.6009: real time   23.7314

 eigenvalue-minimisations  :  6664
 total energy-change (2. order) : 0.3141184E-03  (-0.6215883E-04)
 number of electron     452.9999922 magnetization       0.0048407
 augmentation part      131.9678428 magnetization       0.0026573

 Broyden mixing:
  rms(total) = 0.12164E-01    rms(broyden)= 0.12160E-01
  rms(prec ) = 0.16391E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6897
  2.0037  1.2216  0.8523  0.3136  0.1037  0.1899  0.1428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.52364048
  -Hartree energ DENC   =    -22803.54577029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.33577097
  PAW double counting   =     63227.71946875   -66071.53101547
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.31401733
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.85322179 eV

  energy without entropy =     -299.85322179  energy(sigma->0) =     -299.85322179


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




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


    POTLOK:  cpu time    0.3083: real time    0.3101
    SETDIJ:  cpu time    0.0340: real time    0.0341
     EDDAV:  cpu time   21.3019: real time   21.4230
 BZINTS: Fermi energy:  6.968753;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.496230
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.7017: real time    0.7052
    MIXING:  cpu time    0.0087: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time   22.3575: real time   22.4842

 eigenvalue-minimisations  :  6168
 total energy-change (2. order) :-0.1027336E-03  (-0.5082230E-04)
 number of electron     452.9999922 magnetization       0.0051669
 augmentation part      131.9899907 magnetization       0.0030009

 Broyden mixing:
  rms(total) = 0.87187E-02    rms(broyden)= 0.87091E-02
  rms(prec ) = 0.11311E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6302
  2.0903  1.1635  0.8485  0.3607  0.1915  0.1037  0.1415  0.1418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.52364048
  -Hartree energ DENC   =    -22802.93520984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.31836420
  PAW double counting   =     63226.03503463   -66069.73637517
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.01747993
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.85332452 eV

  energy without entropy =     -299.85332452  energy(sigma->0) =     -299.85332452


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




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


    POTLOK:  cpu time    0.2949: real time    0.2967
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time   20.1498: real time   20.2586
 BZINTS: Fermi energy:  6.968111;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.496281
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6866: real time    0.6897
    MIXING:  cpu time    0.0081: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time   21.1691: real time   21.2829

 eigenvalue-minimisations  :  5744
 total energy-change (2. order) :-0.1676019E-04  (-0.1344431E-04)
 number of electron     452.9999922 magnetization       0.0057104
 augmentation part      131.9988353 magnetization       0.0026493

 Broyden mixing:
  rms(total) = 0.60060E-02    rms(broyden)= 0.60036E-02
  rms(prec ) = 0.72818E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5826
  2.0914  1.1578  0.8392  0.3260  0.1037  0.1428  0.1898  0.1962  0.1962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.52364048
  -Hartree energ DENC   =    -22802.72767375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.31272809
  PAW double counting   =     63225.15497244   -66068.81724927
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.25846038
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.85334128 eV

  energy without entropy =     -299.85334128  energy(sigma->0) =     -299.85334128


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




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


    POTLOK:  cpu time    0.2812: real time    0.2829
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time   15.9678: real time   16.0564
 BZINTS: Fermi energy:  6.968659;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.496460
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7190: real time    0.7230
    MIXING:  cpu time    0.0097: real time    0.0098
    --------------------------------------------
      LOOP:  cpu time   17.0074: real time   17.1018

 eigenvalue-minimisations  :  4208
 total energy-change (2. order) :-0.5649272E-04  (-0.3521764E-05)
 number of electron     452.9999922 magnetization       0.0087856
 augmentation part      131.9931284 magnetization       0.0047131

 Broyden mixing:
  rms(total) = 0.49322E-02    rms(broyden)= 0.49311E-02
  rms(prec ) = 0.57152E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6536
  2.1190  1.1344  0.8386  0.7385  0.7385  0.3359  0.1037  0.1428  0.1990  0.1859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.52364048
  -Hartree energ DENC   =    -22802.89956239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.31781657
  PAW double counting   =     63225.08519431   -66068.77687596
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.06231189
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.85339778 eV

  energy without entropy =     -299.85339778  energy(sigma->0) =     -299.85339778


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




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


    POTLOK:  cpu time    0.3189: real time    0.3210
    SETDIJ:  cpu time    0.0274: real time    0.0275
     EDDAV:  cpu time   15.5739: real time   15.6596
 BZINTS: Fermi energy:  6.968716;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.496662
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6924: real time    0.6958
    MIXING:  cpu time    0.0101: real time    0.0101
    --------------------------------------------
      LOOP:  cpu time   16.6257: real time   16.7170

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) :-0.6767214E-04  (-0.6456111E-05)
 number of electron     452.9999922 magnetization       0.0124716
 augmentation part      131.9928755 magnetization       0.0054747

 Broyden mixing:
  rms(total) = 0.37044E-02    rms(broyden)= 0.36986E-02
  rms(prec ) = 0.38141E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6251
  2.1117  1.1403  0.8413  0.8172  0.8172  0.3398  0.1037  0.1428  0.1920  0.1848
  0.1848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.52364048
  -Hartree energ DENC   =    -22802.90419064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.31811587
  PAW double counting   =     63225.20250339   -66068.89918799
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.05304766
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.85346545 eV

  energy without entropy =     -299.85346545  energy(sigma->0) =     -299.85346545


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




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


    POTLOK:  cpu time    0.3070: real time    0.3094
    SETDIJ:  cpu time    0.0272: real time    0.0273
     EDDAV:  cpu time   12.8979: real time   12.9695
 BZINTS: Fermi energy:  6.968711;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.496689
       DOS:  cpu time    0.0030: real time    0.0031
    CHARGE:  cpu time    0.7014: real time    0.7051
    MIXING:  cpu time    0.0100: real time    0.0101
    --------------------------------------------
      LOOP:  cpu time   13.9465: real time   14.0245

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.1861776E-04  (-0.5078543E-05)
 number of electron     452.9999922 magnetization       0.0098179
 augmentation part      131.9930699 magnetization       0.0004245

 Broyden mixing:
  rms(total) = 0.37291E-02    rms(broyden)= 0.37238E-02
  rms(prec ) = 0.37807E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8373
  2.0069  2.1581  1.2033  1.2033  1.1103  0.8374  0.5651  0.3284  0.1037  0.1428
  0.1870  0.2017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.52364048
  -Hartree energ DENC   =    -22802.89835261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.31805925
  PAW double counting   =     63225.25131229   -66068.94834149
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.05850310
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.85348407 eV

  energy without entropy =     -299.85348407  energy(sigma->0) =     -299.85348407


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




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


    POTLOK:  cpu time    0.3159: real time    0.3179
    SETDIJ:  cpu time    0.0270: real time    0.0271
     EDDAV:  cpu time   11.7664: real time   11.8338
 BZINTS: Fermi energy:  6.968727;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.496759
       DOS:  cpu time    0.0030: real time    0.0031
    CHARGE:  cpu time    0.6933: real time    0.6969
    MIXING:  cpu time    0.0098: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time   12.8154: real time   12.8886

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.2908726E-04  (-0.2187851E-05)
 number of electron     452.9999922 magnetization      -0.0029949
 augmentation part      131.9929473 magnetization      -0.0110037

 Broyden mixing:
  rms(total) = 0.34333E-02    rms(broyden)= 0.34327E-02
  rms(prec ) = 0.35967E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9841
  3.4842  2.2603  1.4647  1.4647  1.0588  0.8452  0.6258  0.6258  0.3286  0.1037
  0.1428  0.1870  0.2017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.52364048
  -Hartree energ DENC   =    -22802.90007503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.31810874
  PAW double counting   =     63225.23382491   -66068.93139995
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.05631341
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.85351315 eV

  energy without entropy =     -299.85351315  energy(sigma->0) =     -299.85351315


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




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


    POTLOK:  cpu time    0.3080: real time    0.3100
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   15.6632: real time   15.7483
 BZINTS: Fermi energy:  6.968735;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.496892
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6795: real time    0.6830
    MIXING:  cpu time    0.0099: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time   16.6910: real time   16.7816

 eigenvalue-minimisations  :  5216
 total energy-change (2. order) :-0.5462313E-04  (-0.4076598E-04)
 number of electron     452.9999922 magnetization      -0.0085809
 augmentation part      131.9930953 magnetization      -0.0099848

 Broyden mixing:
  rms(total) = 0.28443E-02    rms(broyden)= 0.28022E-02
  rms(prec ) = 0.34006E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0410
  4.4056  2.4327  1.5599  1.5599  0.9299  0.9299  0.6220  0.6220  0.5486  0.3285
  0.1037  0.1428  0.1870  0.2017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.52364048
  -Hartree energ DENC   =    -22802.89923438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.31804006
  PAW double counting   =     63224.88164476   -66068.57614986
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.06020995
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.85356778 eV

  energy without entropy =     -299.85356778  energy(sigma->0) =     -299.85356778


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




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


    POTLOK:  cpu time    0.2798: real time    0.2813
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time   12.4735: real time   12.5393
 BZINTS: Fermi energy:  6.968744;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.496876
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6755: real time    0.6786
    MIXING:  cpu time    0.0098: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time   13.4682: real time   13.5387

 eigenvalue-minimisations  :  4072
 total energy-change (2. order) : 0.6407972E-05  (-0.1031816E-04)
 number of electron     452.9999922 magnetization      -0.0084888
 augmentation part      131.9930043 magnetization      -0.0070840

 Broyden mixing:
  rms(total) = 0.21988E-02    rms(broyden)= 0.21745E-02
  rms(prec ) = 0.29094E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1018
  4.5929  2.5941  1.6311  1.6311  1.0906  1.0906  0.8638  0.8638  0.6027  0.6027
  0.3286  0.1037  0.1428  0.1870  0.2017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.52364048
  -Hartree energ DENC   =    -22802.90369525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.31820280
  PAW double counting   =     63224.74468912   -66068.43921600
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.05588361
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.85356137 eV

  energy without entropy =     -299.85356137  energy(sigma->0) =     -299.85356137


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




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


    POTLOK:  cpu time    0.2763: real time    0.2779
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time   10.7477: real time   10.8021
 BZINTS: Fermi energy:  6.968781;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.496716
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6692: real time    0.6721
    MIXING:  cpu time    0.0098: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time   11.7322: real time   11.7913

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) : 0.7764283E-04  (-0.2465858E-05)
 number of electron     452.9999922 magnetization      -0.0077782
 augmentation part      131.9921765 magnetization      -0.0059603

 Broyden mixing:
  rms(total) = 0.86506E-03    rms(broyden)= 0.85186E-03
  rms(prec ) = 0.98382E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1337
  4.6806  2.6323  1.6090  1.6090  1.4702  1.4702  0.8617  0.8617  0.6851  0.6851
  0.6100  0.3286  0.1037  0.1428  0.1870  0.2017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.52364048
  -Hartree energ DENC   =    -22802.92484721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.31892657
  PAW double counting   =     63224.82472534   -66068.52522166
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.02940835
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.85348373 eV

  energy without entropy =     -299.85348373  energy(sigma->0) =     -299.85348373


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




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


    POTLOK:  cpu time    0.2727: real time    0.2741
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    9.3778: real time    9.4240
 BZINTS: Fermi energy:  6.968751;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.496646
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6650: real time    0.6679
    MIXING:  cpu time    0.0095: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time   10.3539: real time   10.4045

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.2998053E-04  (-0.9590027E-06)
 number of electron     452.9999922 magnetization      -0.0077821
 augmentation part      131.9924639 magnetization      -0.0056749

 Broyden mixing:
  rms(total) = 0.40613E-03    rms(broyden)= 0.39702E-03
  rms(prec ) = 0.42510E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1330
  4.7310  2.4489  2.4489  1.4999  1.4999  1.0413  1.0413  0.8203  0.8203  0.7524
  0.6329  0.5595  0.3286  0.1037  0.1428  0.1870  0.2017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.52364048
  -Hartree energ DENC   =    -22802.91741959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.31871464
  PAW double counting   =     63224.90934744   -66068.60868845
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.03774937
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.85345374 eV

  energy without entropy =     -299.85345374  energy(sigma->0) =     -299.85345374


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




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


    POTLOK:  cpu time    0.2714: real time    0.2729
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    9.0626: real time    9.1073
 BZINTS: Fermi energy:  6.968741;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.496651
       DOS:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    9.3625: real time    9.4088

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.4872156E-05  (-0.2344260E-06)
 number of electron     452.9999922 magnetization      -0.0077821
 augmentation part      131.9924639 magnetization      -0.0056749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.52364048
  -Hartree energ DENC   =    -22802.91280492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.31861557
  PAW double counting   =     63224.90587199   -66068.60476664
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.04271620
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.85345862 eV

  energy without entropy =     -299.85345862  energy(sigma->0) =     -299.85345862


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




 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 -74.4594       2 -74.4161       3 -74.4594       4 -74.4594       5 -74.4161
       6 -74.4161       7 -74.4325       8 -66.6258       9 -66.5815      10 -66.5949
      11 -66.5744      12 -66.4700      13 -66.5815      14 -66.6258      15 -66.5815
      16 -66.5949      17 -66.6258      18 -66.6258      19 -66.4700      20 -66.6258
      21 -66.6258      22 -66.5949      23 -66.4700      24 -85.3898      25 -85.6183
      26 -85.0898      27 -85.6183      28 -85.3898      29 -85.6183      30 -85.3898
      31 -85.0995      32 -85.4594      33 -85.5456      34 -85.4594      35 -85.5165
      36 -85.5897      37 -85.2324      38 -85.4742      39 -85.5456      40 -85.5897
      41 -85.5165      42 -85.4594      43 -85.2324      44 -85.4742      45 -85.5456
      46 -85.4594      47 -85.5456      48 -85.4594      49 -85.4742      50 -85.5897
      51 -85.4594      52 -85.2324      53 -85.5165      54 -85.5456      55 -85.5456
 
 
 
 E-fermi :   6.9687     XC(G=0): -10.6639     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6838      1.00000
      2     -51.6832      1.00000
      3     -51.6832      1.00000
      4     -51.6820      1.00000
      5     -51.6820      1.00000
      6     -51.6815      1.00000
      7     -51.6499      1.00000
      8     -51.6497      1.00000
      9     -51.6497      1.00000
     10     -51.6479      1.00000
     11     -51.6479      1.00000
     12     -51.6477      1.00000
     13     -51.6372      1.00000
     14     -51.6366      1.00000
     15     -51.6349      1.00000
     16     -51.6349      1.00000
     17     -51.6330      1.00000
     18     -51.6330      1.00000
     19     -51.6325      1.00000
     20     -51.6325      1.00000
     21     -51.6325      1.00000
     22     -51.6303      1.00000
     23     -51.6299      1.00000
     24     -51.6299      1.00000
     25     -51.6289      1.00000
     26     -51.6289      1.00000
     27     -51.6286      1.00000
     28     -51.6150      1.00000
     29     -51.6150      1.00000
     30     -51.6136      1.00000
     31     -51.5934      1.00000
     32     -51.5929      1.00000
     33     -51.5929      1.00000
     34     -51.5894      1.00000
     35     -51.5894      1.00000
     36     -51.5800      1.00000
     37     -51.5715      1.00000
     38     -51.5711      1.00000
     39     -51.5711      1.00000
     40     -51.5312      1.00000
     41     -51.5312      1.00000
     42     -51.5312      1.00000
     43     -51.5262      1.00000
     44     -51.5262      1.00000
     45     -51.5262      1.00000
     46     -51.4003      1.00000
     47     -51.4003      1.00000
     48     -51.4003      1.00000
     49      -8.7700      1.00000
     50      -7.9393      1.00000
     51      -7.8950      1.00000
     52      -7.8950      1.00000
     53      -7.8393      1.00000
     54      -7.8393      1.00000
     55      -7.8371      1.00000
     56      -7.1718      1.00000
     57      -6.9228      1.00000
     58      -6.9228      1.00000
     59      -6.8726      1.00000
     60      -6.8726      1.00000
     61      -6.8445      1.00000
     62      -6.7613      1.00000
     63      -6.7613      1.00000
     64      -6.7362      1.00000
     65      -6.7181      1.00000
     66      -6.7181      1.00000
     67      -6.4952      1.00000
     68      -6.4952      1.00000
     69      -6.4937      1.00000
     70      -6.4684      1.00000
     71      -6.3477      1.00000
     72      -6.3477      1.00000
     73      -6.2050      1.00000
     74      -6.1803      1.00000
     75      -6.1702      1.00000
     76      -6.1702      1.00000
     77      -6.0069      1.00000
     78      -5.9479      1.00000
     79      -5.9479      1.00000
     80      -5.7835      1.00000
     81      -1.5617      1.00000
     82      -0.7374      1.00000
     83      -0.4572      1.00000
     84      -0.2296      1.00000
     85      -0.2296      1.00000
     86       0.0668      1.00000
     87       0.0668      1.00000
     88       0.1116      1.00000
     89       0.1344      1.00000
     90       0.1344      1.00000
     91       0.4454      1.00000
     92       0.4454      1.00000
     93       0.4749      1.00000
     94       0.6133      1.00000
     95       0.6133      1.00000
     96       0.8924      1.00000
     97       0.9450      1.00000
     98       0.9450      1.00000
     99       1.0392      1.00000
    100       1.0392      1.00000
    101       1.0559      1.00000
    102       1.1591      1.00000
    103       1.1591      1.00000
    104       1.1657      1.00000
    105       1.3374      1.00000
    106       1.6354      1.00000
    107       1.6354      1.00000
    108       1.8003      1.00000
    109       1.8003      1.00000
    110       1.8342      1.00000
    111       1.8871      1.00000
    112       1.9340      1.00000
    113       1.9340      1.00000
    114       1.9507      1.00000
    115       1.9507      1.00000
    116       1.9770      1.00000
    117       1.9780      1.00000
    118       2.0049      1.00000
    119       2.0049      1.00000
    120       2.0349      1.00000
    121       2.0390      1.00000
    122       2.0390      1.00000
    123       2.1139      1.00000
    124       2.1218      1.00000
    125       2.1568      1.00000
    126       2.1568      1.00000
    127       2.2299      1.00000
    128       2.2991      1.00000
    129       2.2991      1.00000
    130       2.3502      1.00000
    131       2.3502      1.00000
    132       2.4833      1.00000
    133       2.4833      1.00000
    134       2.5336      1.00000
    135       2.5336      1.00000
    136       2.8796      1.00000
    137       2.8846      1.00000
    138       2.8846      1.00000
    139       2.8925      1.00000
    140       2.9145      1.00000
    141       2.9618      1.00000
    142       2.9660      1.00000
    143       2.9660      1.00000
    144       3.0246      1.00000
    145       3.0246      1.00000
    146       3.0498      1.00000
    147       3.0848      1.00000
    148       3.0848      1.00000
    149       3.1157      1.00000
    150       3.1157      1.00000
    151       3.2297      1.00000
    152       3.2612      1.00000
    153       3.2685      1.00000
    154       3.2685      1.00000
    155       3.3853      1.00000
    156       3.3853      1.00000
    157       3.4569      1.00000
    158       3.6346      1.00000
    159       3.8317      1.00000
    160       3.9576      1.00000
    161       3.9576      1.00000
    162       4.0850      1.00000
    163       4.0850      1.00000
    164       4.1559      1.00000
    165       4.1892      1.00000
    166       4.1892      1.00000
    167       4.2296      1.00000
    168       4.4574      1.00000
    169       4.5384      1.00000
    170       4.5384      1.00000
    171       4.6817      1.00000
    172       4.6929      1.00000
    173       4.6929      1.00000
    174       4.8067      1.00000
    175       4.8067      1.00000
    176       4.8625      1.00000
    177       5.1124      1.00000
    178       5.1124      1.00000
    179       5.1396      1.00000
    180       5.1576      1.00000
    181       5.1576      1.00000
    182       5.2885      1.00000
    183       5.2885      1.00000
    184       5.3136      1.00000
    185       5.3482      1.00000
    186       5.5444      1.00000
    187       5.5805      1.00000
    188       5.5805      1.00000
    189       5.6155      1.00000
    190       5.6185      1.00000
    191       5.6239      1.00000
    192       5.6239      1.00000
    193       5.6284      1.00000
    194       5.6284      1.00000
    195       5.6403      1.00000
    196       5.6476      1.00000
    197       5.6476      1.00000
    198       5.6755      1.00000
    199       5.6755      1.00000
    200       5.6943      1.00000
    201       5.6985      1.00000
    202       5.7149      1.00000
    203       5.7149      1.00000
    204       5.7491      1.00000
    205       5.7491      1.00000
    206       5.7525      1.00000
    207       5.7679      1.00000
    208       5.8228      1.00000
    209       5.8228      1.00000
    210       5.9002      1.00000
    211       5.9002      1.00000
    212       5.9768      1.00000
    213       5.9829      1.00000
    214       5.9829      1.00000
    215       6.0377      1.00000
    216       6.0807      1.00000
    217       6.0807      1.00000
    218       6.0912      1.00000
    219       6.2369      1.00000
    220       6.2369      1.00000
    221       6.2861      1.00000
    222       6.3444      1.00000
    223       6.3444      1.00000
    224       6.3452      1.00000
    225       6.4022      1.12587
    226       6.5359      1.21681
    227       6.6047      1.18215
    228       6.6047      1.31312
    229       6.6255      0.94305
    230       6.6255      0.75690
    231       6.7672      0.37036
    232       6.7853      0.26646
    233       6.7853      0.22238
    234       6.9544      0.00125
    235       6.9645      0.00009
    236       6.9645      0.00007
    237       7.9570      0.00000
    238       7.9570      0.00000
    239       7.9872      0.00000
    240       7.9872      0.00000
    241       7.9892      0.00000
    242       8.0357      0.00000
    243       8.0357      0.00000
    244       8.0781      0.00000
    245       8.0980      0.00000
    246       8.1436      0.00000
    247       8.1751      0.00000
    248       8.1751      0.00000
    249       8.2027      0.00000
    250       8.2251      0.00000
    251       8.2251      0.00000
    252       8.3570      0.00000
    253       8.3570      0.00000
    254       8.4468      0.00000
    255       8.4468      0.00000
    256       8.4565      0.00000
    257       8.6187      0.00000
    258       9.1002      0.00000
    259       9.2916      0.00000
    260       9.2916      0.00000
    261       9.8304      0.00000
    262      10.7790      0.00000
    263      10.7790      0.00000
    264      10.9007      0.00000
    265      11.0326      0.00000
    266      11.0326      0.00000
    267      11.2044      0.00000
    268      11.2044      0.00000
    269      11.2078      0.00000
    270      11.4491      0.00000
    271      11.5388      0.00000
    272      11.5388      0.00000
    273      11.6424      0.00000
    274      11.6424      0.00000
    275      11.7812      0.00000
    276      11.9910      0.00000
    277      12.0290      0.00000
    278      12.1923      0.00000
    279      12.1923      0.00000
    280      12.2254      0.00000
    281      12.2254      0.00000
    282      12.4020      0.00000
    283      12.5790      0.00000
    284      12.6031      0.00000
    285      12.6031      0.00000
    286      12.6631      0.00000
    287      12.7141      0.00000
    288      12.7141      0.00000
    289      12.9694      0.00000
    290      12.9694      0.00000
    291      12.9791      0.00000
    292      12.9791      0.00000
    293      13.0327      0.00000
    294      13.0909      0.00000
    295      13.0909      0.00000
    296      13.0933      0.00000
    297      13.0989      0.00000
    298      13.1898      0.00000
    299      13.1898      0.00000
    300      13.3522      0.00000
    301      13.3777      0.00000
    302      13.3777      0.00000
    303      13.6514      0.00000
    304      13.6514      0.00000
    305      13.6590      0.00000
    306      13.7775      0.00000
    307      13.7994      0.00000
    308      13.7994      0.00000
    309      14.3803      0.00000
    310      14.3803      0.00000
    311      14.3957      0.00000
    312      14.4823      0.00000
    313      14.4823      0.00000
    314      14.7499      0.00000
    315      14.7499      0.00000
    316      14.8445      0.00000
    317      14.8928      0.00000
    318      14.9479      0.00000
    319      14.9734      0.00000
    320      14.9734      0.00000
    321      15.0728      0.00000
    322      15.0728      0.00000
    323      15.1039      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6838      1.00000
      2     -51.6832      1.00000
      3     -51.6832      1.00000
      4     -51.6820      1.00000
      5     -51.6820      1.00000
      6     -51.6815      1.00000
      7     -51.6499      1.00000
      8     -51.6497      1.00000
      9     -51.6497      1.00000
     10     -51.6479      1.00000
     11     -51.6479      1.00000
     12     -51.6477      1.00000
     13     -51.6372      1.00000
     14     -51.6367      1.00000
     15     -51.6349      1.00000
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    302      13.5163      0.00000
    303      13.5342      0.00000
    304      13.5833      0.00000
    305      13.6808      0.00000
    306      13.7263      0.00000
    307      13.7465      0.00000
    308      13.7570      0.00000
    309      13.8418      0.00000
    310      13.9018      0.00000
    311      14.0194      0.00000
    312      14.0950      0.00000
    313      14.2552      0.00000
    314      14.2900      0.00000
    315      14.3819      0.00000
    316      14.5119      0.00000
    317      14.6091      0.00000
    318      14.6627      0.00000
    319      14.7363      0.00000
    320      14.8827      0.00000
    321      14.8910      0.00000
    322      14.9695      0.00000
    323      15.0940      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6837      1.00000
      2     -51.6833      1.00000
      3     -51.6833      1.00000
      4     -51.6820      1.00000
      5     -51.6820      1.00000
      6     -51.6815      1.00000
      7     -51.6499      1.00000
      8     -51.6497      1.00000
      9     -51.6497      1.00000
     10     -51.6479      1.00000
     11     -51.6479      1.00000
     12     -51.6477      1.00000
     13     -51.6372      1.00000
     14     -51.6367      1.00000
     15     -51.6349      1.00000
     16     -51.6349      1.00000
     17     -51.6330      1.00000
     18     -51.6330      1.00000
     19     -51.6325      1.00000
     20     -51.6325      1.00000
     21     -51.6325      1.00000
     22     -51.6303      1.00000
     23     -51.6299      1.00000
     24     -51.6299      1.00000
     25     -51.6289      1.00000
     26     -51.6289      1.00000
     27     -51.6286      1.00000
     28     -51.6150      1.00000
     29     -51.6150      1.00000
     30     -51.6136      1.00000
     31     -51.5934      1.00000
     32     -51.5929      1.00000
     33     -51.5929      1.00000
     34     -51.5894      1.00000
     35     -51.5894      1.00000
     36     -51.5800      1.00000
     37     -51.5715      1.00000
     38     -51.5711      1.00000
     39     -51.5711      1.00000
     40     -51.5313      1.00000
     41     -51.5312      1.00000
     42     -51.5312      1.00000
     43     -51.5262      1.00000
     44     -51.5262      1.00000
     45     -51.5262      1.00000
     46     -51.4003      1.00000
     47     -51.4003      1.00000
     48     -51.4003      1.00000
     49      -8.2742      1.00000
     50      -8.2673      1.00000
     51      -8.2176      1.00000
     52      -8.2176      1.00000
     53      -7.7775      1.00000
     54      -7.7775      1.00000
     55      -7.6996      1.00000
     56      -7.5984      1.00000
     57      -6.8034      1.00000
     58      -6.8004      1.00000
     59      -6.8004      1.00000
     60      -6.7672      1.00000
     61      -6.6073      1.00000
     62      -6.6073      1.00000
     63      -6.5695      1.00000
     64      -6.5695      1.00000
     65      -6.5532      1.00000
     66      -6.5532      1.00000
     67      -6.5394      1.00000
     68      -6.4698      1.00000
     69      -6.4698      1.00000
     70      -6.4696      1.00000
     71      -6.4137      1.00000
     72      -6.4137      1.00000
     73      -6.3755      1.00000
     74      -6.3532      1.00000
     75      -6.3532      1.00000
     76      -6.0915      1.00000
     77      -6.0668      1.00000
     78      -6.0668      1.00000
     79      -5.9358      1.00000
     80      -5.8954      1.00000
     81      -0.7520      1.00000
     82      -0.6197      1.00000
     83      -0.6197      1.00000
     84      -0.4894      1.00000
     85      -0.3820      1.00000
     86      -0.3820      1.00000
     87      -0.0837      1.00000
     88       0.2633      1.00000
     89       0.3382      1.00000
     90       0.3382      1.00000
     91       0.4856      1.00000
     92       0.4952      1.00000
     93       0.4952      1.00000
     94       0.5338      1.00000
     95       0.5397      1.00000
     96       0.5397      1.00000
     97       0.8016      1.00000
     98       0.9513      1.00000
     99       0.9513      1.00000
    100       0.9925      1.00000
    101       1.0537      1.00000
    102       1.0537      1.00000
    103       1.1141      1.00000
    104       1.1141      1.00000
    105       1.1413      1.00000
    106       1.1413      1.00000
    107       1.3987      1.00000
    108       1.4714      1.00000
    109       1.7261      1.00000
    110       1.7261      1.00000
    111       1.8149      1.00000
    112       1.8209      1.00000
    113       1.8209      1.00000
    114       1.8247      1.00000
    115       1.9259      1.00000
    116       1.9674      1.00000
    117       1.9674      1.00000
    118       1.9844      1.00000
    119       1.9844      1.00000
    120       2.0231      1.00000
    121       2.2834      1.00000
    122       2.3616      1.00000
    123       2.3616      1.00000
    124       2.4097      1.00000
    125       2.4097      1.00000
    126       2.4445      1.00000
    127       2.5216      1.00000
    128       2.5216      1.00000
    129       2.5378      1.00000
    130       2.5430      1.00000
    131       2.5430      1.00000
    132       2.5791      1.00000
    133       2.5903      1.00000
    134       2.5903      1.00000
    135       2.6191      1.00000
    136       2.6191      1.00000
    137       2.6246      1.00000
    138       2.7894      1.00000
    139       2.8016      1.00000
    140       2.8053      1.00000
    141       2.8053      1.00000
    142       2.8365      1.00000
    143       2.8780      1.00000
    144       2.8780      1.00000
    145       2.9143      1.00000
    146       2.9143      1.00000
    147       3.0539      1.00000
    148       3.0539      1.00000
    149       3.0759      1.00000
    150       3.1226      1.00000
    151       3.1313      1.00000
    152       3.1313      1.00000
    153       3.3838      1.00000
    154       3.3838      1.00000
    155       3.4008      1.00000
    156       3.6455      1.00000
    157       3.7419      1.00000
    158       3.7419      1.00000
    159       3.7424      1.00000
    160       3.8229      1.00000
    161       3.8229      1.00000
    162       4.0450      1.00000
    163       4.0450      1.00000
    164       4.2878      1.00000
    165       4.4659      1.00000
    166       4.5183      1.00000
    167       4.5659      1.00000
    168       4.5659      1.00000
    169       4.8406      1.00000
    170       4.8755      1.00000
    171       4.8755      1.00000
    172       4.9320      1.00000
    173       4.9827      1.00000
    174       4.9827      1.00000
    175       4.9939      1.00000
    176       4.9939      1.00000
    177       5.1491      1.00000
    178       5.1666      1.00000
    179       5.1666      1.00000
    180       5.2041      1.00000
    181       5.2041      1.00000
    182       5.2161      1.00000
    183       5.2246      1.00000
    184       5.2246      1.00000
    185       5.3345      1.00000
    186       5.3345      1.00000
    187       5.3772      1.00000
    188       5.4322      1.00000
    189       5.5142      1.00000
    190       5.5142      1.00000
    191       5.5174      1.00000
    192       5.5334      1.00000
    193       5.5752      1.00000
    194       5.5752      1.00000
    195       5.6154      1.00000
    196       5.6178      1.00000
    197       5.6178      1.00000
    198       5.6369      1.00000
    199       5.6369      1.00000
    200       5.6384      1.00000
    201       5.6666      1.00000
    202       5.6666      1.00000
    203       5.6730      1.00000
    204       5.6883      1.00000
    205       5.7682      1.00000
    206       5.7682      1.00000
    207       5.7872      1.00000
    208       5.7872      1.00000
    209       5.7921      1.00000
    210       5.8615      1.00000
    211       5.9035      1.00000
    212       5.9081      1.00000
    213       5.9081      1.00000
    214       5.9296      1.00000
    215       5.9296      1.00000
    216       5.9702      1.00000
    217       5.9702      1.00000
    218       5.9818      1.00000
    219       5.9932      1.00000
    220       5.9932      1.00000
    221       6.0235      1.00000
    222       6.0235      1.00000
    223       6.0424      1.00000
    224       6.1052      1.00000
    225       7.1257      0.31265
    226       7.1257      0.14376
    227       7.1536      0.06880
    228       7.1536      0.01901
    229       7.1610      0.02505
    230       7.2918     -0.01790
    231       7.3234     -0.02248
    232       7.4200     -0.02468
    233       7.4200     -0.01811
    234       7.4688     -0.00026
    235       7.4688     -0.00002
    236       7.5223     -0.00001
    237       7.5223      0.00000
    238       7.5515      0.00000
    239       7.5984      0.00000
    240       7.5984      0.00000
    241       7.6186      0.00000
    242       7.6976      0.00000
    243       7.6976      0.00000
    244       7.7538      0.00000
    245       7.8598      0.00000
    246       7.8598      0.00000
    247       7.8746      0.00000
    248       7.9612      0.00000
    249       8.1286      0.00000
    250       8.1286      0.00000
    251       8.1400      0.00000
    252       8.2319      0.00000
    253       8.2319      0.00000
    254       8.2395      0.00000
    255       8.3122      0.00000
    256       8.3122      0.00000
    257       8.9612      0.00000
    258       9.6235      0.00000
    259       9.6235      0.00000
    260       9.8792      0.00000
    261       9.9623      0.00000
    262      10.2300      0.00000
    263      10.2300      0.00000
    264      10.2774      0.00000
    265      10.3269      0.00000
    266      10.3269      0.00000
    267      10.4549      0.00000
    268      10.8498      0.00000
    269      10.8498      0.00000
    270      10.9472      0.00000
    271      10.9472      0.00000
    272      11.1605      0.00000
    273      11.2897      0.00000
    274      11.2897      0.00000
    275      11.6771      0.00000
    276      11.6771      0.00000
    277      11.6783      0.00000
    278      11.7310      0.00000
    279      11.7901      0.00000
    280      11.9818      0.00000
    281      12.0766      0.00000
    282      12.0766      0.00000
    283      12.0949      0.00000
    284      12.0949      0.00000
    285      12.3861      0.00000
    286      12.4169      0.00000
    287      12.6478      0.00000
    288      12.6478      0.00000
    289      12.8401      0.00000
    290      12.8401      0.00000
    291      12.9874      0.00000
    292      13.2858      0.00000
    293      13.2858      0.00000
    294      13.4443      0.00000
    295      13.4776      0.00000
    296      13.4776      0.00000
    297      13.4811      0.00000
    298      13.5494      0.00000
    299      13.6502      0.00000
    300      13.6752      0.00000
    301      13.6752      0.00000
    302      13.7374      0.00000
    303      13.7374      0.00000
    304      13.8390      0.00000
    305      13.8390      0.00000
    306      14.1083      0.00000
    307      14.2298      0.00000
    308      14.5093      0.00000
    309      14.5093      0.00000
    310      14.6016      0.00000
    311      14.6016      0.00000
    312      14.6370      0.00000
    313      14.6920      0.00000
    314      14.6920      0.00000
    315      14.7928      0.00000
    316      14.7928      0.00000
    317      14.8092      0.00000
    318      14.9034      0.00000
    319      15.0282      0.00000
    320      15.0282      0.00000
    321      15.0597      0.00000
    322      15.1243      0.00000
    323      15.1730      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6834      1.00000
      2     -51.6829      1.00000
      3     -51.6829      1.00000
      4     -51.6817      1.00000
      5     -51.6817      1.00000
      6     -51.6812      1.00000
      7     -51.6492      1.00000
      8     -51.6490      1.00000
      9     -51.6490      1.00000
     10     -51.6472      1.00000
     11     -51.6472      1.00000
     12     -51.6470      1.00000
     13     -51.6369      1.00000
     14     -51.6363      1.00000
     15     -51.6345      1.00000
     16     -51.6345      1.00000
     17     -51.6326      1.00000
     18     -51.6326      1.00000
     19     -51.6322      1.00000
     20     -51.6322      1.00000
     21     -51.6322      1.00000
     22     -51.6294      1.00000
     23     -51.6290      1.00000
     24     -51.6290      1.00000
     25     -51.6280      1.00000
     26     -51.6280      1.00000
     27     -51.6277      1.00000
     28     -51.6145      1.00000
     29     -51.6145      1.00000
     30     -51.6131      1.00000
     31     -51.6074      1.00000
     32     -51.6074      1.00000
     33     -51.5965      1.00000
     34     -51.5922      1.00000
     35     -51.5921      1.00000
     36     -51.5921      1.00000
     37     -51.5710      1.00000
     38     -51.5705      1.00000
     39     -51.5705      1.00000
     40     -51.5314      1.00000
     41     -51.5314      1.00000
     42     -51.5313      1.00000
     43     -51.5266      1.00000
     44     -51.5266      1.00000
     45     -51.5266      1.00000
     46     -51.3956      1.00000
     47     -51.3956      1.00000
     48     -51.3956      1.00000
     49      -8.7700      1.00000
     50      -7.9393      1.00000
     51      -7.8950      1.00000
     52      -7.8950      1.00000
     53      -7.8393      1.00000
     54      -7.8393      1.00000
     55      -7.8372      1.00000
     56      -7.1719      1.00000
     57      -6.9229      1.00000
     58      -6.9229      1.00000
     59      -6.8727      1.00000
     60      -6.8727      1.00000
     61      -6.8443      1.00000
     62      -6.7613      1.00000
     63      -6.7613      1.00000
     64      -6.7363      1.00000
     65      -6.7181      1.00000
     66      -6.7181      1.00000
     67      -6.4951      1.00000
     68      -6.4951      1.00000
     69      -6.4937      1.00000
     70      -6.4684      1.00000
     71      -6.3479      1.00000
     72      -6.3479      1.00000
     73      -6.2048      1.00000
     74      -6.1803      1.00000
     75      -6.1702      1.00000
     76      -6.1702      1.00000
     77      -6.0070      1.00000
     78      -5.9476      1.00000
     79      -5.9476      1.00000
     80      -5.7835      1.00000
     81      -1.5619      1.00000
     82      -0.7375      1.00000
     83      -0.4568      1.00000
     84      -0.2297      1.00000
     85      -0.2297      1.00000
     86       0.0666      1.00000
     87       0.0666      1.00000
     88       0.1115      1.00000
     89       0.1341      1.00000
     90       0.1341      1.00000
     91       0.4455      1.00000
     92       0.4455      1.00000
     93       0.4747      1.00000
     94       0.6132      1.00000
     95       0.6132      1.00000
     96       0.8923      1.00000
     97       0.9450      1.00000
     98       0.9450      1.00000
     99       1.0391      1.00000
    100       1.0391      1.00000
    101       1.0560      1.00000
    102       1.1591      1.00000
    103       1.1591      1.00000
    104       1.1658      1.00000
    105       1.3375      1.00000
    106       1.6356      1.00000
    107       1.6356      1.00000
    108       1.8003      1.00000
    109       1.8003      1.00000
    110       1.8342      1.00000
    111       1.8871      1.00000
    112       1.9323      1.00000
    113       1.9323      1.00000
    114       1.9506      1.00000
    115       1.9506      1.00000
    116       1.9770      1.00000
    117       1.9781      1.00000
    118       2.0049      1.00000
    119       2.0049      1.00000
    120       2.0355      1.00000
    121       2.0389      1.00000
    122       2.0389      1.00000
    123       2.1139      1.00000
    124       2.1219      1.00000
    125       2.1568      1.00000
    126       2.1568      1.00000
    127       2.2299      1.00000
    128       2.2989      1.00000
    129       2.2989      1.00000
    130       2.3499      1.00000
    131       2.3499      1.00000
    132       2.4833      1.00000
    133       2.4833      1.00000
    134       2.5329      1.00000
    135       2.5329      1.00000
    136       2.8797      1.00000
    137       2.8847      1.00000
    138       2.8847      1.00000
    139       2.8928      1.00000
    140       2.9143      1.00000
    141       2.9619      1.00000
    142       2.9636      1.00000
    143       2.9636      1.00000
    144       3.0245      1.00000
    145       3.0245      1.00000
    146       3.0499      1.00000
    147       3.0851      1.00000
    148       3.0851      1.00000
    149       3.1158      1.00000
    150       3.1158      1.00000
    151       3.2292      1.00000
    152       3.2614      1.00000
    153       3.2688      1.00000
    154       3.2688      1.00000
    155       3.3856      1.00000
    156       3.3856      1.00000
    157       3.4570      1.00000
    158       3.6347      1.00000
    159       3.8318      1.00000
    160       3.9578      1.00000
    161       3.9578      1.00000
    162       4.0848      1.00000
    163       4.0848      1.00000
    164       4.1559      1.00000
    165       4.1893      1.00000
    166       4.1893      1.00000
    167       4.2293      1.00000
    168       4.4573      1.00000
    169       4.5383      1.00000
    170       4.5383      1.00000
    171       4.6818      1.00000
    172       4.6931      1.00000
    173       4.6931      1.00000
    174       4.8061      1.00000
    175       4.8061      1.00000
    176       4.8604      1.00000
    177       5.1114      1.00000
    178       5.1114      1.00000
    179       5.1391      1.00000
    180       5.1578      1.00000
    181       5.1578      1.00000
    182       5.2888      1.00000
    183       5.2888      1.00000
    184       5.3137      1.00000
    185       5.3485      1.00000
    186       5.5447      1.00000
    187       5.5809      1.00000
    188       5.5809      1.00000
    189       5.6159      1.00000
    190       5.6189      1.00000
    191       5.6241      1.00000
    192       5.6241      1.00000
    193       5.6257      1.00000
    194       5.6257      1.00000
    195       5.6400      1.00000
    196       5.6479      1.00000
    197       5.6479      1.00000
    198       5.6750      1.00000
    199       5.6750      1.00000
    200       5.6945      1.00000
    201       5.6987      1.00000
    202       5.7150      1.00000
    203       5.7150      1.00000
    204       5.7492      1.00000
    205       5.7492      1.00000
    206       5.7521      1.00000
    207       5.7682      1.00000
    208       5.8227      1.00000
    209       5.8227      1.00000
    210       5.9005      1.00000
    211       5.9005      1.00000
    212       5.9748      1.00000
    213       5.9833      1.00000
    214       5.9833      1.00000
    215       6.0395      1.00000
    216       6.0801      1.00000
    217       6.0801      1.00000
    218       6.0916      1.00000
    219       6.2372      1.00000
    220       6.2372      1.00000
    221       6.2866      1.00000
    222       6.3437      1.00000
    223       6.3437      1.00000
    224       6.3466      1.00000
    225       6.4030      1.12638
    226       6.5363      1.21365
    227       6.6009      1.18308
    228       6.6009      1.31950
    229       6.6239      0.94316
    230       6.6239      0.76250
    231       6.7678      0.36843
    232       6.7852      0.26606
    233       6.7852      0.22261
    234       6.9547      0.00122
    235       6.9648      0.00008
    236       6.9648      0.00006
    237       7.9546      0.00000
    238       7.9546      0.00000
    239       7.9877      0.00000
    240       7.9877      0.00000
    241       7.9886      0.00000
    242       8.0364      0.00000
    243       8.0364      0.00000
    244       8.0783      0.00000
    245       8.0976      0.00000
    246       8.1438      0.00000
    247       8.1733      0.00000
    248       8.1733      0.00000
    249       8.2029      0.00000
    250       8.2253      0.00000
    251       8.2253      0.00000
    252       8.3567      0.00000
    253       8.3567      0.00000
    254       8.4468      0.00000
    255       8.4468      0.00000
    256       8.4567      0.00000
    257       8.6173      0.00000
    258       9.0999      0.00000
    259       9.2918      0.00000
    260       9.2918      0.00000
    261       9.8303      0.00000
    262      10.7789      0.00000
    263      10.7789      0.00000
    264      10.9007      0.00000
    265      11.0325      0.00000
    266      11.0325      0.00000
    267      11.2043      0.00000
    268      11.2043      0.00000
    269      11.2075      0.00000
    270      11.4488      0.00000
    271      11.5370      0.00000
    272      11.5370      0.00000
    273      11.6422      0.00000
    274      11.6422      0.00000
    275      11.7813      0.00000
    276      11.9913      0.00000
    277      12.0290      0.00000
    278      12.1926      0.00000
    279      12.1926      0.00000
    280      12.2250      0.00000
    281      12.2250      0.00000
    282      12.4018      0.00000
    283      12.5788      0.00000
    284      12.6030      0.00000
    285      12.6030      0.00000
    286      12.6628      0.00000
    287      12.7141      0.00000
    288      12.7141      0.00000
    289      12.9691      0.00000
    290      12.9691      0.00000
    291      12.9785      0.00000
    292      12.9785      0.00000
    293      13.0324      0.00000
    294      13.0908      0.00000
    295      13.0908      0.00000
    296      13.0932      0.00000
    297      13.0986      0.00000
    298      13.1895      0.00000
    299      13.1895      0.00000
    300      13.3522      0.00000
    301      13.3774      0.00000
    302      13.3774      0.00000
    303      13.6513      0.00000
    304      13.6513      0.00000
    305      13.6588      0.00000
    306      13.7774      0.00000
    307      13.7995      0.00000
    308      13.7995      0.00000
    309      14.3805      0.00000
    310      14.3805      0.00000
    311      14.3959      0.00000
    312      14.4822      0.00000
    313      14.4822      0.00000
    314      14.7498      0.00000
    315      14.7498      0.00000
    316      14.8443      0.00000
    317      14.8925      0.00000
    318      14.9477      0.00000
    319      14.9730      0.00000
    320      14.9730      0.00000
    321      15.0730      0.00000
    322      15.0730      0.00000
    323      15.1039      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6834      1.00000
      2     -51.6829      1.00000
      3     -51.6829      1.00000
      4     -51.6817      1.00000
      5     -51.6817      1.00000
      6     -51.6812      1.00000
      7     -51.6492      1.00000
      8     -51.6490      1.00000
      9     -51.6489      1.00000
     10     -51.6472      1.00000
     11     -51.6472      1.00000
     12     -51.6470      1.00000
     13     -51.6368      1.00000
     14     -51.6363      1.00000
     15     -51.6345      1.00000
     16     -51.6345      1.00000
     17     -51.6327      1.00000
     18     -51.6327      1.00000
     19     -51.6322      1.00000
     20     -51.6322      1.00000
     21     -51.6322      1.00000
     22     -51.6292      1.00000
     23     -51.6290      1.00000
     24     -51.6289      1.00000
     25     -51.6281      1.00000
     26     -51.6280      1.00000
     27     -51.6277      1.00000
     28     -51.6145      1.00000
     29     -51.6145      1.00000
     30     -51.6131      1.00000
     31     -51.6073      1.00000
     32     -51.6073      1.00000
     33     -51.5965      1.00000
     34     -51.5922      1.00000
     35     -51.5921      1.00000
     36     -51.5921      1.00000
     37     -51.5710      1.00000
     38     -51.5705      1.00000
     39     -51.5705      1.00000
     40     -51.5314      1.00000
     41     -51.5314      1.00000
     42     -51.5313      1.00000
     43     -51.5266      1.00000
     44     -51.5266      1.00000
     45     -51.5266      1.00000
     46     -51.3956      1.00000
     47     -51.3956      1.00000
     48     -51.3956      1.00000
     49      -8.5484      1.00000
     50      -8.4917      1.00000
     51      -7.8764      1.00000
     52      -7.8605      1.00000
     53      -7.8372      1.00000
     54      -7.8024      1.00000
     55      -7.3185      1.00000
     56      -7.2889      1.00000
     57      -7.1483      1.00000
     58      -7.0988      1.00000
     59      -7.0790      1.00000
     60      -6.9249      1.00000
     61      -6.7192      1.00000
     62      -6.7103      1.00000
     63      -6.6842      1.00000
     64      -6.6202      1.00000
     65      -6.6003      1.00000
     66      -6.5969      1.00000
     67      -6.5881      1.00000
     68      -6.4478      1.00000
     69      -6.4236      1.00000
     70      -6.3784      1.00000
     71      -6.3243      1.00000
     72      -6.3206      1.00000
     73      -6.2918      1.00000
     74      -6.2684      1.00000
     75      -6.2504      1.00000
     76      -6.0965      1.00000
     77      -6.0352      1.00000
     78      -5.9678      1.00000
     79      -5.9434      1.00000
     80      -5.8372      1.00000
     81      -1.0462      1.00000
     82      -0.9587      1.00000
     83      -0.5513      1.00000
     84      -0.3547      1.00000
     85      -0.1111      1.00000
     86       0.0326      1.00000
     87       0.0814      1.00000
     88       0.1773      1.00000
     89       0.2108      1.00000
     90       0.2374      1.00000
     91       0.2625      1.00000
     92       0.3126      1.00000
     93       0.3831      1.00000
     94       0.3876      1.00000
     95       0.4769      1.00000
     96       0.6243      1.00000
     97       0.7286      1.00000
     98       0.9589      1.00000
     99       1.0951      1.00000
    100       1.1126      1.00000
    101       1.1229      1.00000
    102       1.1871      1.00000
    103       1.3300      1.00000
    104       1.3653      1.00000
    105       1.3821      1.00000
    106       1.4239      1.00000
    107       1.4823      1.00000
    108       1.5031      1.00000
    109       1.5412      1.00000
    110       1.5901      1.00000
    111       1.7396      1.00000
    112       1.8049      1.00000
    113       1.8130      1.00000
    114       1.8250      1.00000
    115       1.8485      1.00000
    116       1.8574      1.00000
    117       1.8792      1.00000
    118       1.9039      1.00000
    119       1.9142      1.00000
    120       2.1022      1.00000
    121       2.2929      1.00000
    122       2.3121      1.00000
    123       2.3310      1.00000
    124       2.3470      1.00000
    125       2.3568      1.00000
    126       2.4612      1.00000
    127       2.4866      1.00000
    128       2.5245      1.00000
    129       2.5337      1.00000
    130       2.5863      1.00000
    131       2.5912      1.00000
    132       2.5958      1.00000
    133       2.6050      1.00000
    134       2.6558      1.00000
    135       2.6668      1.00000
    136       2.7242      1.00000
    137       2.7466      1.00000
    138       2.7880      1.00000
    139       2.8125      1.00000
    140       2.8534      1.00000
    141       2.9246      1.00000
    142       2.9499      1.00000
    143       2.9810      1.00000
    144       3.0284      1.00000
    145       3.0342      1.00000
    146       3.1024      1.00000
    147       3.1127      1.00000
    148       3.1476      1.00000
    149       3.2158      1.00000
    150       3.2647      1.00000
    151       3.2805      1.00000
    152       3.3374      1.00000
    153       3.3425      1.00000
    154       3.3958      1.00000
    155       3.4674      1.00000
    156       3.4724      1.00000
    157       3.4973      1.00000
    158       3.6472      1.00000
    159       3.8654      1.00000
    160       3.8892      1.00000
    161       3.9828      1.00000
    162       4.0132      1.00000
    163       4.0476      1.00000
    164       4.0785      1.00000
    165       4.0917      1.00000
    166       4.1230      1.00000
    167       4.1616      1.00000
    168       4.1956      1.00000
    169       4.2722      1.00000
    170       4.2859      1.00000
    171       4.3364      1.00000
    172       4.3476      1.00000
    173       4.7762      1.00000
    174       4.7896      1.00000
    175       4.8934      1.00000
    176       4.9192      1.00000
    177       5.0941      1.00000
    178       5.1503      1.00000
    179       5.2968      1.00000
    180       5.3019      1.00000
    181       5.3225      1.00000
    182       5.3665      1.00000
    183       5.3746      1.00000
    184       5.3982      1.00000
    185       5.4043      1.00000
    186       5.4501      1.00000
    187       5.4922      1.00000
    188       5.4991      1.00000
    189       5.5216      1.00000
    190       5.5326      1.00000
    191       5.5629      1.00000
    192       5.5725      1.00000
    193       5.6034      1.00000
    194       5.6078      1.00000
    195       5.6219      1.00000
    196       5.6259      1.00000
    197       5.6314      1.00000
    198       5.6380      1.00000
    199       5.6638      1.00000
    200       5.6824      1.00000
    201       5.6846      1.00000
    202       5.6852      1.00000
    203       5.6874      1.00000
    204       5.7155      1.00000
    205       5.7528      1.00000
    206       5.7617      1.00000
    207       5.7642      1.00000
    208       5.7664      1.00000
    209       5.7980      1.00000
    210       5.8174      1.00000
    211       5.8559      1.00000
    212       5.9156      1.00000
    213       5.9372      1.00000
    214       5.9683      1.00000
    215       5.9981      1.00000
    216       6.0282      1.00000
    217       6.1363      1.00000
    218       6.1587      1.00000
    219       6.1760      1.00000
    220       6.1807      1.00000
    221       6.2140      1.00000
    222       6.3097      1.00000
    223       6.3181      1.00000
    224       6.3378      1.00000
    225       6.6122      1.12341
    226       6.7838      0.89471
    227       6.8054      0.84374
    228       6.9356      0.41088
    229       7.0943      0.06776
    230       7.1492      0.03657
    231       7.1795      0.00540
    232       7.2211     -0.00059
    233       7.2631     -0.00270
    234       7.3115     -0.00010
    235       7.3483     -0.00001
    236       7.4205     -0.00001
    237       7.4341      0.00000
    238       7.4991      0.00000
    239       7.5323      0.00000
    240       7.5739      0.00000
    241       7.6286      0.00000
    242       7.6333      0.00000
    243       7.6627      0.00000
    244       7.7026      0.00000
    245       7.9055      0.00000
    246       7.9083      0.00000
    247       7.9323      0.00000
    248       8.0177      0.00000
    249       8.0601      0.00000
    250       8.0969      0.00000
    251       8.1644      0.00000
    252       8.1669      0.00000
    253       8.2132      0.00000
    254       8.2875      0.00000
    255       8.3138      0.00000
    256       8.3569      0.00000
    257       9.4130      0.00000
    258       9.5745      0.00000
    259      10.0230      0.00000
    260      10.0639      0.00000
    261      10.1775      0.00000
    262      10.3343      0.00000
    263      10.4549      0.00000
    264      10.4861      0.00000
    265      10.5639      0.00000
    266      10.7518      0.00000
    267      11.1105      0.00000
    268      11.1353      0.00000
    269      11.2136      0.00000
    270      11.4969      0.00000
    271      11.5598      0.00000
    272      11.6187      0.00000
    273      11.6408      0.00000
    274      11.8202      0.00000
    275      11.8551      0.00000
    276      11.9011      0.00000
    277      11.9593      0.00000
    278      12.1051      0.00000
    279      12.1595      0.00000
    280      12.2150      0.00000
    281      12.4246      0.00000
    282      12.5700      0.00000
    283      12.6721      0.00000
    284      12.7499      0.00000
    285      12.7508      0.00000
    286      12.8021      0.00000
    287      12.8205      0.00000
    288      12.8704      0.00000
    289      12.8761      0.00000
    290      12.8864      0.00000
    291      12.8979      0.00000
    292      13.0421      0.00000
    293      13.0799      0.00000
    294      13.1438      0.00000
    295      13.1593      0.00000
    296      13.2550      0.00000
    297      13.2918      0.00000
    298      13.3155      0.00000
    299      13.3411      0.00000
    300      13.4515      0.00000
    301      13.4761      0.00000
    302      13.5340      0.00000
    303      13.6166      0.00000
    304      13.6716      0.00000
    305      13.6825      0.00000
    306      13.8489      0.00000
    307      13.8632      0.00000
    308      13.8737      0.00000
    309      13.9428      0.00000
    310      13.9669      0.00000
    311      14.0273      0.00000
    312      14.0432      0.00000
    313      14.1719      0.00000
    314      14.2580      0.00000
    315      14.2744      0.00000
    316      14.3226      0.00000
    317      14.3896      0.00000
    318      14.4327      0.00000
    319      14.5298      0.00000
    320      14.5635      0.00000
    321      14.7434      0.00000
    322      14.7457      0.00000
    323      14.9244      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6834      1.00000
      2     -51.6829      1.00000
      3     -51.6829      1.00000
      4     -51.6817      1.00000
      5     -51.6817      1.00000
      6     -51.6812      1.00000
      7     -51.6492      1.00000
      8     -51.6490      1.00000
      9     -51.6489      1.00000
     10     -51.6472      1.00000
     11     -51.6472      1.00000
     12     -51.6470      1.00000
     13     -51.6368      1.00000
     14     -51.6363      1.00000
     15     -51.6345      1.00000
     16     -51.6345      1.00000
     17     -51.6327      1.00000
     18     -51.6327      1.00000
     19     -51.6322      1.00000
     20     -51.6322      1.00000
     21     -51.6322      1.00000
     22     -51.6292      1.00000
     23     -51.6290      1.00000
     24     -51.6289      1.00000
     25     -51.6281      1.00000
     26     -51.6280      1.00000
     27     -51.6277      1.00000
     28     -51.6145      1.00000
     29     -51.6145      1.00000
     30     -51.6131      1.00000
     31     -51.6074      1.00000
     32     -51.6074      1.00000
     33     -51.5965      1.00000
     34     -51.5922      1.00000
     35     -51.5921      1.00000
     36     -51.5921      1.00000
     37     -51.5711      1.00000
     38     -51.5705      1.00000
     39     -51.5705      1.00000
     40     -51.5314      1.00000
     41     -51.5314      1.00000
     42     -51.5313      1.00000
     43     -51.5266      1.00000
     44     -51.5266      1.00000
     45     -51.5266      1.00000
     46     -51.3956      1.00000
     47     -51.3956      1.00000
     48     -51.3956      1.00000
     49      -8.3704      1.00000
     50      -8.2966      1.00000
     51      -8.2864      1.00000
     52      -8.2663      1.00000
     53      -7.5325      1.00000
     54      -7.5215      1.00000
     55      -7.4766      1.00000
     56      -7.4718      1.00000
     57      -7.0932      1.00000
     58      -7.0891      1.00000
     59      -7.0398      1.00000
     60      -6.9274      1.00000
     61      -6.6293      1.00000
     62      -6.6274      1.00000
     63      -6.6042      1.00000
     64      -6.6032      1.00000
     65      -6.5648      1.00000
     66      -6.5638      1.00000
     67      -6.5143      1.00000
     68      -6.4745      1.00000
     69      -6.4736      1.00000
     70      -6.4067      1.00000
     71      -6.3923      1.00000
     72      -6.3527      1.00000
     73      -6.3514      1.00000
     74      -6.2643      1.00000
     75      -6.2486      1.00000
     76      -6.0607      1.00000
     77      -6.0541      1.00000
     78      -6.0374      1.00000
     79      -5.9060      1.00000
     80      -5.8734      1.00000
     81      -0.8071      1.00000
     82      -0.7125      1.00000
     83      -0.6741      1.00000
     84      -0.4780      1.00000
     85      -0.3032      1.00000
     86      -0.2818      1.00000
     87      -0.2254      1.00000
     88       0.1996      1.00000
     89       0.3126      1.00000
     90       0.3468      1.00000
     91       0.3762      1.00000
     92       0.5247      1.00000
     93       0.6269      1.00000
     94       0.6898      1.00000
     95       0.7009      1.00000
     96       0.7250      1.00000
     97       0.8136      1.00000
     98       0.8857      1.00000
     99       0.9464      1.00000
    100       0.9489      1.00000
    101       1.0864      1.00000
    102       1.1243      1.00000
    103       1.1510      1.00000
    104       1.1752      1.00000
    105       1.2094      1.00000
    106       1.2277      1.00000
    107       1.2351      1.00000
    108       1.2633      1.00000
    109       1.3164      1.00000
    110       1.3842      1.00000
    111       1.5127      1.00000
    112       1.5973      1.00000
    113       1.8806      1.00000
    114       1.9186      1.00000
    115       1.9760      1.00000
    116       1.9864      1.00000
    117       2.0313      1.00000
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    119       2.1250      1.00000
    120       2.1752      1.00000
    121       2.2920      1.00000
    122       2.3110      1.00000
    123       2.3679      1.00000
    124       2.4423      1.00000
    125       2.4964      1.00000
    126       2.5250      1.00000
    127       2.5699      1.00000
    128       2.6064      1.00000
    129       2.6417      1.00000
    130       2.6825      1.00000
    131       2.6899      1.00000
    132       2.7072      1.00000
    133       2.7082      1.00000
    134       2.7273      1.00000
    135       2.7281      1.00000
    136       2.7300      1.00000
    137       2.7672      1.00000
    138       2.7676      1.00000
    139       2.7968      1.00000
    140       2.8139      1.00000
    141       2.8555      1.00000
    142       2.8631      1.00000
    143       2.8772      1.00000
    144       2.9154      1.00000
    145       2.9398      1.00000
    146       3.0111      1.00000
    147       3.0444      1.00000
    148       3.0686      1.00000
    149       3.1550      1.00000
    150       3.1636      1.00000
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    152       3.3010      1.00000
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    154       3.3790      1.00000
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    156       3.5531      1.00000
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    158       3.8250      1.00000
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    160       3.9373      1.00000
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    163       4.0774      1.00000
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    173       4.8435      1.00000
    174       4.8910      1.00000
    175       4.9288      1.00000
    176       4.9543      1.00000
    177       5.1864      1.00000
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    182       5.3232      1.00000
    183       5.3779      1.00000
    184       5.4106      1.00000
    185       5.4195      1.00000
    186       5.4467      1.00000
    187       5.4673      1.00000
    188       5.4748      1.00000
    189       5.5558      1.00000
    190       5.5629      1.00000
    191       5.5825      1.00000
    192       5.5925      1.00000
    193       5.5938      1.00000
    194       5.6126      1.00000
    195       5.6337      1.00000
    196       5.6367      1.00000
    197       5.6385      1.00000
    198       5.6567      1.00000
    199       5.6577      1.00000
    200       5.6637      1.00000
    201       5.6644      1.00000
    202       5.6770      1.00000
    203       5.6951      1.00000
    204       5.7059      1.00000
    205       5.7215      1.00000
    206       5.7241      1.00000
    207       5.7252      1.00000
    208       5.7447      1.00000
    209       5.8191      1.00000
    210       5.8508      1.00000
    211       5.8812      1.00000
    212       5.9029      1.00000
    213       5.9035      1.00000
    214       5.9278      1.00000
    215       5.9497      1.00000
    216       5.9573      1.00000
    217       5.9711      1.00000
    218       5.9915      1.00000
    219       6.0126      1.00000
    220       6.0259      1.00000
    221       6.2053      1.00000
    222       6.2236      1.00000
    223       6.3033      1.00000
    224       6.3311      1.00000
    225       7.0432      0.58830
    226       7.1666      0.12061
    227       7.1711      0.07741
    228       7.1870     -0.04049
    229       7.2545     -0.02324
    230       7.2777     -0.01419
    231       7.3164     -0.01951
    232       7.3350     -0.01338
    233       7.3835     -0.01262
    234       7.4123     -0.00017
    235       7.4538     -0.00001
    236       7.4842     -0.00001
    237       7.5501      0.00000
    238       7.5989      0.00000
    239       7.6136      0.00000
    240       7.6161      0.00000
    241       7.6394      0.00000
    242       7.6698      0.00000
    243       7.6955      0.00000
    244       7.6978      0.00000
    245       7.7085      0.00000
    246       7.7412      0.00000
    247       7.7436      0.00000
    248       7.8047      0.00000
    249       7.8286      0.00000
    250       7.8524      0.00000
    251       7.8666      0.00000
    252       7.9293      0.00000
    253       8.0675      0.00000
    254       8.1670      0.00000
    255       8.1789      0.00000
    256       8.2397      0.00000
    257       9.5799      0.00000
    258       9.9770      0.00000
    259      10.0598      0.00000
    260      10.0808      0.00000
    261      10.3347      0.00000
    262      10.3915      0.00000
    263      10.5083      0.00000
    264      10.5242      0.00000
    265      10.6791      0.00000
    266      10.6983      0.00000
    267      10.7254      0.00000
    268      10.8641      0.00000
    269      10.9489      0.00000
    270      10.9671      0.00000
    271      11.1118      0.00000
    272      11.1524      0.00000
    273      11.4045      0.00000
    274      11.6873      0.00000
    275      11.7029      0.00000
    276      11.8067      0.00000
    277      11.9348      0.00000
    278      12.0118      0.00000
    279      12.0570      0.00000
    280      12.1944      0.00000
    281      12.2883      0.00000
    282      12.3896      0.00000
    283      12.5877      0.00000
    284      12.5936      0.00000
    285      12.7003      0.00000
    286      12.7986      0.00000
    287      12.8210      0.00000
    288      12.8467      0.00000
    289      12.8724      0.00000
    290      12.9492      0.00000
    291      12.9968      0.00000
    292      13.0910      0.00000
    293      13.2104      0.00000
    294      13.2297      0.00000
    295      13.2406      0.00000
    296      13.3277      0.00000
    297      13.3289      0.00000
    298      13.3760      0.00000
    299      13.3797      0.00000
    300      13.4302      0.00000
    301      13.4469      0.00000
    302      13.5163      0.00000
    303      13.5340      0.00000
    304      13.5831      0.00000
    305      13.6807      0.00000
    306      13.7263      0.00000
    307      13.7465      0.00000
    308      13.7569      0.00000
    309      13.8416      0.00000
    310      13.9018      0.00000
    311      14.0193      0.00000
    312      14.0950      0.00000
    313      14.2553      0.00000
    314      14.2899      0.00000
    315      14.3817      0.00000
    316      14.5120      0.00000
    317      14.6090      0.00000
    318      14.6627      0.00000
    319      14.7362      0.00000
    320      14.8826      0.00000
    321      14.8910      0.00000
    322      14.9694      0.00000
    323      15.0944      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6834      1.00000
      2     -51.6829      1.00000
      3     -51.6829      1.00000
      4     -51.6817      1.00000
      5     -51.6817      1.00000
      6     -51.6812      1.00000
      7     -51.6492      1.00000
      8     -51.6490      1.00000
      9     -51.6490      1.00000
     10     -51.6472      1.00000
     11     -51.6472      1.00000
     12     -51.6470      1.00000
     13     -51.6368      1.00000
     14     -51.6363      1.00000
     15     -51.6345      1.00000
     16     -51.6345      1.00000
     17     -51.6326      1.00000
     18     -51.6326      1.00000
     19     -51.6322      1.00000
     20     -51.6322      1.00000
     21     -51.6322      1.00000
     22     -51.6294      1.00000
     23     -51.6290      1.00000
     24     -51.6290      1.00000
     25     -51.6280      1.00000
     26     -51.6280      1.00000
     27     -51.6277      1.00000
     28     -51.6145      1.00000
     29     -51.6145      1.00000
     30     -51.6131      1.00000
     31     -51.6074      1.00000
     32     -51.6074      1.00000
     33     -51.5965      1.00000
     34     -51.5922      1.00000
     35     -51.5921      1.00000
     36     -51.5921      1.00000
     37     -51.5711      1.00000
     38     -51.5705      1.00000
     39     -51.5705      1.00000
     40     -51.5314      1.00000
     41     -51.5314      1.00000
     42     -51.5314      1.00000
     43     -51.5266      1.00000
     44     -51.5266      1.00000
     45     -51.5266      1.00000
     46     -51.3956      1.00000
     47     -51.3956      1.00000
     48     -51.3956      1.00000
     49      -8.2743      1.00000
     50      -8.2674      1.00000
     51      -8.2175      1.00000
     52      -8.2175      1.00000
     53      -7.7776      1.00000
     54      -7.7776      1.00000
     55      -7.6995      1.00000
     56      -7.5984      1.00000
     57      -6.8034      1.00000
     58      -6.8005      1.00000
     59      -6.8005      1.00000
     60      -6.7672      1.00000
     61      -6.6076      1.00000
     62      -6.6076      1.00000
     63      -6.5697      1.00000
     64      -6.5697      1.00000
     65      -6.5533      1.00000
     66      -6.5533      1.00000
     67      -6.5395      1.00000
     68      -6.4699      1.00000
     69      -6.4699      1.00000
     70      -6.4694      1.00000
     71      -6.4138      1.00000
     72      -6.4138      1.00000
     73      -6.3756      1.00000
     74      -6.3530      1.00000
     75      -6.3530      1.00000
     76      -6.0913      1.00000
     77      -6.0666      1.00000
     78      -6.0666      1.00000
     79      -5.9358      1.00000
     80      -5.8955      1.00000
     81      -0.7521      1.00000
     82      -0.6198      1.00000
     83      -0.6198      1.00000
     84      -0.4898      1.00000
     85      -0.3822      1.00000
     86      -0.3822      1.00000
     87      -0.0835      1.00000
     88       0.2633      1.00000
     89       0.3383      1.00000
     90       0.3383      1.00000
     91       0.4856      1.00000
     92       0.4952      1.00000
     93       0.4952      1.00000
     94       0.5338      1.00000
     95       0.5396      1.00000
     96       0.5396      1.00000
     97       0.8018      1.00000
     98       0.9511      1.00000
     99       0.9511      1.00000
    100       0.9925      1.00000
    101       1.0536      1.00000
    102       1.0536      1.00000
    103       1.1139      1.00000
    104       1.1139      1.00000
    105       1.1410      1.00000
    106       1.1410      1.00000
    107       1.3987      1.00000
    108       1.4713      1.00000
    109       1.7260      1.00000
    110       1.7260      1.00000
    111       1.8149      1.00000
    112       1.8205      1.00000
    113       1.8205      1.00000
    114       1.8247      1.00000
    115       1.9257      1.00000
    116       1.9675      1.00000
    117       1.9675      1.00000
    118       1.9845      1.00000
    119       1.9845      1.00000
    120       2.0232      1.00000
    121       2.2836      1.00000
    122       2.3607      1.00000
    123       2.3607      1.00000
    124       2.4095      1.00000
    125       2.4095      1.00000
    126       2.4445      1.00000
    127       2.5211      1.00000
    128       2.5211      1.00000
    129       2.5378      1.00000
    130       2.5431      1.00000
    131       2.5431      1.00000
    132       2.5792      1.00000
    133       2.5903      1.00000
    134       2.5903      1.00000
    135       2.6177      1.00000
    136       2.6177      1.00000
    137       2.6248      1.00000
    138       2.7893      1.00000
    139       2.8028      1.00000
    140       2.8040      1.00000
    141       2.8040      1.00000
    142       2.8366      1.00000
    143       2.8783      1.00000
    144       2.8783      1.00000
    145       2.9145      1.00000
    146       2.9145      1.00000
    147       3.0540      1.00000
    148       3.0540      1.00000
    149       3.0759      1.00000
    150       3.1234      1.00000
    151       3.1308      1.00000
    152       3.1308      1.00000
    153       3.3838      1.00000
    154       3.3838      1.00000
    155       3.4010      1.00000
    156       3.6456      1.00000
    157       3.7420      1.00000
    158       3.7420      1.00000
    159       3.7424      1.00000
    160       3.8221      1.00000
    161       3.8221      1.00000
    162       4.0451      1.00000
    163       4.0451      1.00000
    164       4.2876      1.00000
    165       4.4658      1.00000
    166       4.5183      1.00000
    167       4.5660      1.00000
    168       4.5660      1.00000
    169       4.8406      1.00000
    170       4.8756      1.00000
    171       4.8756      1.00000
    172       4.9322      1.00000
    173       4.9820      1.00000
    174       4.9820      1.00000
    175       4.9940      1.00000
    176       4.9940      1.00000
    177       5.1489      1.00000
    178       5.1653      1.00000
    179       5.1653      1.00000
    180       5.2043      1.00000
    181       5.2043      1.00000
    182       5.2143      1.00000
    183       5.2250      1.00000
    184       5.2250      1.00000
    185       5.3347      1.00000
    186       5.3347      1.00000
    187       5.3741      1.00000
    188       5.4321      1.00000
    189       5.5144      1.00000
    190       5.5144      1.00000
    191       5.5178      1.00000
    192       5.5337      1.00000
    193       5.5755      1.00000
    194       5.5755      1.00000
    195       5.6157      1.00000
    196       5.6179      1.00000
    197       5.6179      1.00000
    198       5.6370      1.00000
    199       5.6371      1.00000
    200       5.6371      1.00000
    201       5.6642      1.00000
    202       5.6642      1.00000
    203       5.6733      1.00000
    204       5.6888      1.00000
    205       5.7683      1.00000
    206       5.7683      1.00000
    207       5.7869      1.00000
    208       5.7869      1.00000
    209       5.7924      1.00000
    210       5.8617      1.00000
    211       5.9038      1.00000
    212       5.9078      1.00000
    213       5.9078      1.00000
    214       5.9297      1.00000
    215       5.9297      1.00000
    216       5.9693      1.00000
    217       5.9693      1.00000
    218       5.9820      1.00000
    219       5.9934      1.00000
    220       5.9934      1.00000
    221       6.0236      1.00000
    222       6.0236      1.00000
    223       6.0428      1.00000
    224       6.1054      1.00000
    225       7.1221      0.31825
    226       7.1221      0.15256
    227       7.1571      0.06564
    228       7.1571      0.01654
    229       7.1620      0.02497
    230       7.2935     -0.01843
    231       7.3229     -0.02233
    232       7.4203     -0.02465
    233       7.4203     -0.01815
    234       7.4677     -0.00025
    235       7.4677     -0.00002
    236       7.5180     -0.00001
    237       7.5180      0.00000
    238       7.5517      0.00000
    239       7.5985      0.00000
    240       7.5985      0.00000
    241       7.6191      0.00000
    242       7.6979      0.00000
    243       7.6979      0.00000
    244       7.7541      0.00000
    245       7.8587      0.00000
    246       7.8587      0.00000
    247       7.8743      0.00000
    248       7.9614      0.00000
    249       8.1265      0.00000
    250       8.1265      0.00000
    251       8.1402      0.00000
    252       8.2321      0.00000
    253       8.2321      0.00000
    254       8.2408      0.00000
    255       8.3124      0.00000
    256       8.3124      0.00000
    257       8.9616      0.00000
    258       9.6236      0.00000
    259       9.6236      0.00000
    260       9.8777      0.00000
    261       9.9614      0.00000
    262      10.2299      0.00000
    263      10.2299      0.00000
    264      10.2777      0.00000
    265      10.3249      0.00000
    266      10.3249      0.00000
    267      10.4544      0.00000
    268      10.8498      0.00000
    269      10.8498      0.00000
    270      10.9467      0.00000
    271      10.9467      0.00000
    272      11.1603      0.00000
    273      11.2898      0.00000
    274      11.2898      0.00000
    275      11.6770      0.00000
    276      11.6770      0.00000
    277      11.6778      0.00000
    278      11.7307      0.00000
    279      11.7902      0.00000
    280      11.9814      0.00000
    281      12.0766      0.00000
    282      12.0766      0.00000
    283      12.0948      0.00000
    284      12.0948      0.00000
    285      12.3860      0.00000
    286      12.4168      0.00000
    287      12.6472      0.00000
    288      12.6472      0.00000
    289      12.8401      0.00000
    290      12.8401      0.00000
    291      12.9872      0.00000
    292      13.2860      0.00000
    293      13.2860      0.00000
    294      13.4444      0.00000
    295      13.4778      0.00000
    296      13.4778      0.00000
    297      13.4808      0.00000
    298      13.5491      0.00000
    299      13.6501      0.00000
    300      13.6751      0.00000
    301      13.6751      0.00000
    302      13.7375      0.00000
    303      13.7375      0.00000
    304      13.8388      0.00000
    305      13.8388      0.00000
    306      14.1082      0.00000
    307      14.2299      0.00000
    308      14.5092      0.00000
    309      14.5092      0.00000
    310      14.6015      0.00000
    311      14.6015      0.00000
    312      14.6369      0.00000
    313      14.6918      0.00000
    314      14.6918      0.00000
    315      14.7926      0.00000
    316      14.7926      0.00000
    317      14.8090      0.00000
    318      14.9031      0.00000
    319      15.0280      0.00000
    320      15.0280      0.00000
    321      15.0595      0.00000
    322      15.1242      0.00000
    323      15.1732      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
  3.691  -1.028   0.003   0.003  -0.001  -0.000  -0.000   0.000
 -1.028   0.341  -0.000  -0.000   0.002   0.000   0.000  -0.000
  0.003  -0.000   1.215  -0.003  -0.011  -0.086   0.000   0.001
  0.003  -0.000  -0.003   1.215  -0.011   0.000  -0.086   0.001
 -0.001   0.002  -0.011  -0.011   1.233   0.001   0.001  -0.088
 -0.000   0.000  -0.086   0.000   0.001   0.007  -0.000  -0.000
 -0.000   0.000   0.000  -0.086   0.001  -0.000   0.007  -0.000
  0.000  -0.000   0.001   0.001  -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   0.361   0.000   0.748
    2        0.387   0.360   0.000   0.747
    3        0.386   0.361   0.000   0.747
    4        0.386   0.361   0.000   0.748
    5        0.387   0.361   0.000   0.748
    6        0.386   0.360   0.000   0.747
    7        0.413   0.288   0.000   0.701
    8        0.421   6.529   7.374  14.324
    9        0.418   6.520   7.401  14.339
   10        0.420   6.523   7.382  14.325
   11        0.413   6.512   7.431  14.356
   12        0.404   6.478   7.491  14.372
   13        0.418   6.520   7.374  14.313
   14        0.420   6.528   7.437  14.385
   15        0.417   6.519   7.473  14.410
   16        0.420   6.523   7.406  14.349
   17        0.420   6.528   7.455  14.403
   18        0.421   6.529   7.363  14.313
   19        0.403   6.482   7.412  14.296
   20        0.421   6.528   7.405  14.354
   21        0.420   6.529   7.434  14.383
   22        0.419   6.522   7.471  14.412
   23        0.401   6.488   7.357  14.246
   24        1.336   2.369   0.000   3.705
   25        1.328   2.387   0.000   3.714
   26        1.357   2.302   0.000   3.659
   27        1.327   2.380   0.000   3.707
   28        1.337   2.364   0.000   3.702
   29        1.327   2.385   0.000   3.712
   30        1.333   2.383   0.000   3.716
   31        1.359   2.296   0.000   3.656
   32        1.327   2.387   0.000   3.714
   33        1.326   2.388   0.000   3.714
   34        1.327   2.386   0.000   3.714
   35        1.328   2.388   0.000   3.716
   36        1.329   2.377   0.000   3.706
   37        1.351   2.308   0.000   3.659
   38        1.330   2.387   0.000   3.717
   39        1.326   2.384   0.000   3.710
   40        1.329   2.381   0.000   3.709
   41        1.327   2.388   0.000   3.715
   42        1.327   2.386   0.000   3.713
   43        1.352   2.313   0.000   3.665
   44        1.329   2.387   0.000   3.715
   45        1.326   2.386   0.000   3.712
   46        1.329   2.389   0.000   3.718
   47        1.327   2.388   0.000   3.715
   48        1.329   2.389   0.000   3.718
   49        1.327   2.386   0.000   3.714
   50        1.329   2.382   0.000   3.712
   51        1.328   2.386   0.000   3.713
   52        1.348   2.318   0.000   3.666
   53        1.329   2.386   0.000   3.715
   54        1.327   2.390   0.000   3.717
   55        1.327   2.389   0.000   3.716
--------------------------------------------------
tot         52.028 182.627 118.665 353.321
 


 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   0.001
    8        0.000  -0.000   0.000   0.000
    9        0.000  -0.000  -0.002  -0.002
   10        0.000   0.000   0.001   0.001
   11       -0.000  -0.000  -0.014  -0.014
   12        0.000   0.000  -0.002  -0.002
   13        0.000   0.000   0.001   0.001
   14       -0.000  -0.000   0.000   0.000
   15       -0.000  -0.000   0.002   0.002
   16        0.000   0.000  -0.002  -0.002
   17        0.000  -0.000   0.001   0.001
   18        0.000  -0.000   0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.001   0.001
   21        0.000   0.000   0.001   0.001
   22       -0.000  -0.000   0.002   0.002
   23       -0.000   0.000   0.005   0.005
   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  -0.004
 
    CHARGE:  cpu time    0.6622: real time    0.6649
    FORLOC:  cpu time    0.0528: real time    0.0530
    FORNL :  cpu time    3.5645: real time    3.5815
    STRESS:  cpu time   10.7146: real time   10.7650
    FORCOR:  cpu time    0.3129: real time    0.3141
    FORHAR:  cpu time    0.0779: real time    0.0782
    MIXING:  cpu time    0.0107: real time    0.0108
    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   -9876.22985 -9876.22985 -9876.22985   211.89652  -211.89652   211.89652
  Hartree  7600.97191  7600.97191  7600.97191   133.82174  -133.82174   133.82174
  E(xc)   -2320.17126 -2320.17126 -2320.17126     0.11620    -0.11620     0.11620
  Local   -5105.18106 -5105.18106 -5105.18106  -341.08342   341.08342  -341.08342
  n-local  1921.36909  1925.48354  1929.93542     0.68264    -0.44803     0.50598
  augment  1768.72421  1768.72421  1768.72421    -0.77765     0.77765    -0.77765
  Kinetic  4719.58872  4739.28494  4747.39534    -5.18408     6.07975    -5.42664
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.95992    -0.95992    -0.95992    -1.04454     1.04454    -1.04454
  in kB      -1.73684    -1.73684    -1.73684    -1.88996     1.88996    -1.88996
  external pressure =       -1.74 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
 -----------------------------------------------------------------------------------------------
   -.183E+01 -.162E+01 -.162E+01   0.188E+01 0.166E+01 0.166E+01   -.132E-01 -.340E-01 -.340E-01   -.173E-03 -.156E-03 -.156E-03
   0.248E+01 0.194E+01 0.194E+01   -.272E+01 -.214E+01 -.214E+01   0.231E+00 0.233E+00 0.233E+00   0.155E-03 0.153E-03 0.153E-03
   0.162E+01 -.162E+01 0.183E+01   -.166E+01 0.166E+01 -.188E+01   0.340E-01 -.340E-01 0.132E-01   0.156E-03 -.156E-03 0.173E-03
   0.162E+01 0.183E+01 -.162E+01   -.166E+01 -.188E+01 0.166E+01   0.340E-01 0.132E-01 -.340E-01   0.156E-03 0.173E-03 -.156E-03
   -.194E+01 -.248E+01 0.194E+01   0.214E+01 0.272E+01 -.214E+01   -.233E+00 -.231E+00 0.233E+00   -.153E-03 -.155E-03 0.153E-03
   -.194E+01 0.194E+01 -.248E+01   0.214E+01 -.214E+01 0.272E+01   -.233E+00 0.233E+00 -.231E+00   -.153E-03 0.153E-03 -.155E-03
   -.286E+01 0.286E+01 0.286E+01   0.402E+01 -.402E+01 -.402E+01   -.149E+01 0.149E+01 0.149E+01   0.475E-04 -.475E-04 -.475E-04
   0.139E+02 0.236E+02 0.187E+01   -.139E+02 -.219E+02 -.269E+01   0.387E-01 -.173E+01 0.826E+00   0.254E-03 -.931E-03 0.933E-03
   -.371E+02 -.149E+02 0.371E+02   0.373E+02 0.124E+02 -.373E+02   -.163E+00 0.253E+01 0.163E+00   -.150E-02 -.171E-03 0.150E-02
   0.276E+02 -.276E+02 0.131E+02   -.275E+02 0.275E+02 -.105E+02   0.972E-03 -.972E-03 -.267E+01   0.131E-02 -.131E-02 0.146E-03
   -.266E+01 0.266E+01 0.266E+01   0.257E+01 -.257E+01 -.257E+01   0.119E+00 -.119E+00 -.119E+00   0.456E-04 -.456E-04 -.456E-04
   0.202E+02 -.202E+02 -.157E+02   -.202E+02 0.202E+02 0.140E+02   -.238E-01 0.238E-01 0.166E+01   0.120E-03 -.120E-03 0.212E-03
   -.371E+02 0.371E+02 -.149E+02   0.373E+02 -.373E+02 0.124E+02   -.163E+00 0.163E+00 0.253E+01   -.150E-02 0.150E-02 -.171E-03
   -.236E+02 -.139E+02 0.187E+01   0.219E+02 0.139E+02 -.269E+01   0.173E+01 -.387E-01 0.826E+00   0.931E-03 -.254E-03 0.933E-03
   0.149E+02 0.371E+02 0.371E+02   -.124E+02 -.373E+02 -.373E+02   -.253E+01 0.163E+00 0.163E+00   0.171E-03 0.150E-02 0.150E-02
   0.276E+02 0.131E+02 -.276E+02   -.275E+02 -.105E+02 0.275E+02   0.972E-03 -.267E+01 -.972E-03   0.131E-02 0.146E-03 -.131E-02
   -.236E+02 0.187E+01 -.139E+02   0.219E+02 -.269E+01 0.139E+02   0.173E+01 0.826E+00 -.387E-01   0.931E-03 0.933E-03 -.254E-03
   0.139E+02 0.187E+01 0.236E+02   -.139E+02 -.269E+01 -.219E+02   0.387E-01 0.826E+00 -.173E+01   0.254E-03 0.933E-03 -.931E-03
   0.202E+02 -.157E+02 -.202E+02   -.202E+02 0.140E+02 0.202E+02   -.238E-01 0.166E+01 0.238E-01   0.120E-03 0.212E-03 -.120E-03
   -.187E+01 -.139E+02 0.236E+02   0.269E+01 0.139E+02 -.219E+02   -.826E+00 -.387E-01 -.173E+01   -.933E-03 -.254E-03 -.931E-03
   -.187E+01 0.236E+02 -.139E+02   0.269E+01 -.219E+02 0.139E+02   -.826E+00 -.173E+01 -.387E-01   -.933E-03 -.931E-03 -.254E-03
   -.131E+02 -.276E+02 -.276E+02   0.105E+02 0.275E+02 0.275E+02   0.267E+01 -.972E-03 -.972E-03   -.146E-03 -.131E-02 -.131E-02
   0.157E+02 -.202E+02 -.202E+02   -.140E+02 0.202E+02 0.202E+02   -.166E+01 0.238E-01 0.238E-01   -.212E-03 -.120E-03 -.120E-03
   -.200E+03 -.167E+03 0.200E+03   0.201E+03 0.167E+03 -.201E+03   -.152E+01 -.324E+00 0.152E+01   0.262E-03 -.524E-03 -.262E-03
   0.191E+03 -.191E+03 0.198E+03   -.191E+03 0.191E+03 -.197E+03   0.974E-01 -.974E-01 -.239E+00   -.702E-04 0.702E-04 0.175E-02
   0.217E+03 -.217E+03 -.217E+03   -.220E+03 0.220E+03 0.220E+03   0.320E+01 -.320E+01 -.320E+01   0.457E-03 -.457E-03 -.457E-03
   -.198E+03 -.191E+03 -.191E+03   0.197E+03 0.191E+03 0.191E+03   0.239E+00 -.974E-01 -.974E-01   -.175E-02 0.702E-04 0.702E-04
   -.200E+03 0.200E+03 -.167E+03   0.201E+03 -.201E+03 0.167E+03   -.152E+01 0.152E+01 -.324E+00   0.262E-03 -.262E-03 -.524E-03
   0.191E+03 0.198E+03 -.191E+03   -.191E+03 -.197E+03 0.191E+03   0.974E-01 -.239E+00 -.974E-01   -.702E-04 0.175E-02 0.702E-04
   0.167E+03 0.200E+03 0.200E+03   -.167E+03 -.201E+03 -.201E+03   0.324E+00 0.152E+01 0.152E+01   0.524E-03 -.262E-03 -.262E-03
   -.220E+03 0.220E+03 0.220E+03   0.223E+03 -.223E+03 -.223E+03   -.337E+01 0.337E+01 0.337E+01   -.410E-03 0.410E-03 0.410E-03
   -.180E+03 -.175E+03 0.192E+03   0.180E+03 0.175E+03 -.192E+03   -.460E-01 0.913E-01 -.231E+00   -.105E-03 0.486E-03 -.399E-03
   -.184E+03 -.192E+03 -.190E+03   0.184E+03 0.192E+03 0.190E+03   0.264E-01 0.927E-01 0.110E+00   0.419E-03 0.377E-03 -.252E-03
   -.180E+03 0.192E+03 -.175E+03   0.180E+03 -.192E+03 0.175E+03   -.460E-01 -.231E+00 0.913E-01   -.105E-03 -.399E-03 0.486E-03
   -.187E+03 0.191E+03 0.187E+03   0.187E+03 -.191E+03 -.187E+03   -.203E+00 -.700E+00 0.203E+00   0.624E-03 0.503E-03 -.624E-03
   0.196E+03 0.195E+03 0.195E+03   -.196E+03 -.196E+03 -.196E+03   -.217E+00 0.616E-01 0.616E-01   0.168E-02 -.402E-04 -.402E-04
   0.216E+03 0.187E+03 -.216E+03   -.219E+03 -.189E+03 0.219E+03   0.281E+01 0.152E+01 -.281E+01   -.249E-03 0.574E-03 0.249E-03
   0.189E+03 -.182E+03 -.182E+03   -.188E+03 0.182E+03 0.182E+03   -.586E+00 -.101E+00 -.101E+00   0.404E-03 0.706E-03 0.706E-03
   0.190E+03 -.192E+03 0.184E+03   -.190E+03 0.192E+03 -.184E+03   -.110E+00 0.927E-01 -.264E-01   0.252E-03 0.377E-03 -.419E-03
   -.195E+03 -.196E+03 0.195E+03   0.196E+03 0.196E+03 -.196E+03   -.616E-01 0.217E+00 0.616E-01   0.402E-04 -.168E-02 -.402E-04
   -.187E+03 0.187E+03 0.191E+03   0.187E+03 -.187E+03 -.191E+03   -.203E+00 0.203E+00 -.700E+00   0.624E-03 -.624E-03 0.503E-03
   0.175E+03 0.180E+03 0.192E+03   -.175E+03 -.180E+03 -.192E+03   -.913E-01 0.460E-01 -.231E+00   -.486E-03 0.105E-03 -.399E-03
   0.216E+03 -.216E+03 0.187E+03   -.219E+03 0.219E+03 -.189E+03   0.281E+01 -.281E+01 0.152E+01   -.249E-03 0.249E-03 0.574E-03
   0.182E+03 -.189E+03 -.182E+03   -.182E+03 0.188E+03 0.182E+03   0.101E+00 0.586E+00 -.101E+00   -.706E-03 -.404E-03 0.706E-03
   0.190E+03 0.184E+03 -.192E+03   -.190E+03 -.184E+03 0.192E+03   -.110E+00 -.264E-01 0.927E-01   0.252E-03 -.419E-03 0.377E-03
   -.192E+03 0.180E+03 -.175E+03   0.192E+03 -.180E+03 0.175E+03   0.231E+00 0.460E-01 0.913E-01   0.399E-03 0.105E-03 0.486E-03
   -.184E+03 -.190E+03 -.192E+03   0.184E+03 0.190E+03 0.192E+03   0.264E-01 0.110E+00 0.927E-01   0.419E-03 -.252E-03 0.377E-03
   -.192E+03 -.175E+03 0.180E+03   0.192E+03 0.175E+03 -.180E+03   0.231E+00 0.913E-01 0.460E-01   0.399E-03 0.486E-03 0.105E-03
   0.182E+03 -.182E+03 -.189E+03   -.182E+03 0.182E+03 0.188E+03   0.101E+00 -.101E+00 0.586E+00   -.706E-03 0.706E-03 -.404E-03
   -.195E+03 0.195E+03 -.196E+03   0.196E+03 -.196E+03 0.196E+03   -.616E-01 0.616E-01 0.217E+00   0.402E-04 -.402E-04 -.168E-02
   0.175E+03 0.192E+03 0.180E+03   -.175E+03 -.192E+03 -.180E+03   -.913E-01 -.231E+00 0.460E-01   -.486E-03 -.399E-03 0.105E-03
   -.187E+03 -.216E+03 -.216E+03   0.189E+03 0.219E+03 0.219E+03   -.152E+01 -.281E+01 -.281E+01   -.574E-03 0.249E-03 0.249E-03
   -.191E+03 0.187E+03 0.187E+03   0.191E+03 -.187E+03 -.187E+03   0.700E+00 0.203E+00 0.203E+00   -.503E-03 -.624E-03 -.624E-03
   0.192E+03 0.184E+03 -.190E+03   -.192E+03 -.184E+03 0.190E+03   -.927E-01 -.264E-01 0.110E+00   -.377E-03 -.419E-03 -.252E-03
   0.192E+03 -.190E+03 0.184E+03   -.192E+03 0.190E+03 -.184E+03   -.927E-01 0.110E+00 -.264E-01   -.377E-03 -.252E-03 -.419E-03
 -----------------------------------------------------------------------------------------------
   0.496E+00 -.496E+00 -.496E+00   0.171E-12 -.398E-12 -.284E-13   -.491E+00 0.491E+00 0.491E+00   0.839E-04 -.839E-04 -.839E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00239      0.00083      0.00083         0.032146      0.009912      0.009912
      2.38357      7.18839      7.18839        -0.016291      0.033984      0.033984
      4.80053      0.00083      4.79898        -0.009912      0.009912     -0.032146
      4.80053      4.79898      0.00083        -0.009912     -0.032146      0.009912
      7.21570      2.41779      7.18839        -0.033984      0.016291      0.033984
      7.21570      7.18839      2.41779        -0.033984      0.033984      0.016291
      1.42682      3.37454      3.37454        -0.330272      0.330272      0.330272
      1.20958      1.19538      6.01827        -0.024229     -0.035523      0.005974
      8.38132      8.39186      6.02276        -0.011749     -0.012334      0.011749
      3.61725      1.18411      8.42668         0.029483     -0.029483     -0.017693
      5.99816      8.40593      8.40593         0.023895     -0.023895     -0.023895
      1.21920      3.58217      8.39518        -0.018530      0.018530     -0.048853
      8.38132      6.02276      8.39186        -0.011749      0.011749     -0.012334
      3.60598      3.59178      6.01827         0.035523      0.024229      0.005974
      6.01223      6.02276      6.02276         0.012334      0.011749      0.011749
      3.61725      8.42668      1.18411         0.029483     -0.017693     -0.029483
      3.60598      6.01827      3.59178         0.035523      0.005974      0.024229
      1.20958      6.01827      1.19538        -0.024229      0.005974     -0.035523
      1.21920      8.39518      3.58217        -0.018530     -0.048853      0.018530
      8.38581      3.59178      1.19538        -0.005974      0.024229     -0.035523
      8.38581      1.19538      3.59178        -0.005974     -0.035523      0.024229
      5.97741      1.18411      1.18411         0.017693     -0.029483     -0.029483
      6.00890      3.58217      3.58217         0.048853      0.018530      0.018530
      1.04251      1.11736      3.75885        -0.081443      0.036456      0.081443
      6.12702      8.27707      6.14146        -0.000259      0.000259     -0.015261
      3.74248      1.05888      1.05888         0.057125     -0.057125     -0.057125
      8.26263      8.27707      8.27707         0.015261      0.000259      0.000259
      1.04251      3.75885      1.11736        -0.081443      0.081443      0.036456
      6.12702      6.14146      8.27707        -0.000259     -0.015261      0.000259
      3.68400      3.75885      3.75885        -0.036456      0.081443      0.081443
      8.24060      6.16349      6.16349         0.011969     -0.011969     -0.011969
      1.05967      5.86101      8.51521        -0.005211     -0.010070     -0.009383
      3.47644      8.28170      3.45593        -0.014733      0.011044     -0.023553
      1.05967      8.51521      5.86101        -0.005211     -0.009383     -0.010070
      3.47692      6.13587      1.32445         0.001024     -0.026084     -0.001024
      3.72867      8.52955      8.52955         0.038022     -0.008844     -0.008844
      1.36483      6.10269      3.43653         0.026009     -0.319640     -0.026009
      3.71419      5.86570      5.86570         0.033698      0.053673      0.053673
      1.34543      8.28170      1.32492         0.023553      0.011044      0.014733
      5.87454      1.07269      8.52955         0.008844     -0.038022     -0.008844
      3.47692      1.32445      6.13587         0.001024     -0.001024     -0.026084
      8.54308      3.74169      8.51521         0.010070      0.005211     -0.009383
      1.36483      3.43653      6.10269         0.026009     -0.026009     -0.319640
      8.53838      1.08717      5.86570        -0.053673     -0.033698      0.053673
      1.34543      1.32492      8.28170         0.023553      0.014733      0.011044
      5.88888      3.74169      5.86101         0.009383      0.005211     -0.010070
      3.47644      3.45593      8.28170        -0.014733     -0.023553      0.011044
      5.88888      5.86101      3.74169         0.009383     -0.010070      0.005211
      8.53838      5.86570      1.08717        -0.053673      0.053673     -0.033698
      5.87454      8.52955      1.07269         0.008844     -0.008844     -0.038022
      8.54308      8.51521      3.74169         0.010070     -0.009383      0.005211
      8.30140      3.43653      3.43653         0.319640     -0.026009     -0.026009
      8.26822      1.32445      1.32445         0.026084     -0.001024     -0.001024
      6.12239      1.32492      3.45593        -0.011044      0.014733     -0.023553
      6.12239      3.45593      1.32492        -0.011044     -0.023553      0.014733
 -----------------------------------------------------------------------------------
    total drift:                                0.004867     -0.004868     -0.004867


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.85345862 eV

  energy  without entropy=     -299.85345862  energy(sigma->0) =     -299.85345862
 
 d Force = 0.4875620E-01[ 0.384E-01, 0.592E-01]  d Energy = 0.4964193E-01-0.886E-03
 d Force =-0.3193397E+00[-0.712E+00, 0.732E-01]  d Ewald  =-0.3200608E+00 0.721E-03


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


    POTLOK:  cpu time    0.2872: real time    0.2883


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


  energy of chain is (eV)         0.000000 for this image         0.000000
  tangential force (eV/A)         0.576899
  left and right image   0.420014  0.442249 A
 TANGENT                                        CHAIN-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02225      0.01212      0.01212        -0.012838     -0.006991     -0.006991
     -0.00377      0.00402      0.00402         0.002176     -0.002317     -0.002317
     -0.01212      0.01212     -0.02225         0.006991     -0.006991      0.012838
     -0.01212     -0.02225      0.01212         0.006991      0.012838     -0.006991
     -0.00402      0.00377      0.00402         0.002317     -0.002176     -0.002317
     -0.00402      0.00402      0.00377         0.002317     -0.002317     -0.002176
     -0.54801      0.54801      0.54801         0.316145     -0.316145     -0.316145
     -0.01339     -0.01128     -0.01456         0.007726      0.006510      0.008399
     -0.00315     -0.00479      0.00315         0.001815      0.002761     -0.001815
      0.01085     -0.01085     -0.00880        -0.006259      0.006259      0.005075
      0.00383     -0.00383     -0.00383        -0.002210      0.002210      0.002210
     -0.02634      0.02634      0.01999         0.015194     -0.015194     -0.011531
     -0.00315      0.00315     -0.00479         0.001815     -0.001815      0.002761
      0.01128      0.01339     -0.01456        -0.006510     -0.007726      0.008399
      0.00479      0.00315      0.00315        -0.002761     -0.001815     -0.001815
      0.01085     -0.00880     -0.01085        -0.006259      0.005075      0.006259
      0.01128     -0.01456      0.01339        -0.006510      0.008399     -0.007726
     -0.01339     -0.01456     -0.01128         0.007726      0.008399      0.006510
     -0.02634      0.01999      0.02634         0.015194     -0.011531     -0.015194
      0.01456      0.01339     -0.01128        -0.008399     -0.007726      0.006510
      0.01456     -0.01128      0.01339        -0.008399      0.006510     -0.007726
      0.00880     -0.01085     -0.01085        -0.005075      0.006259      0.006259
     -0.01999      0.02634      0.02634         0.011531     -0.015194     -0.015194
      0.00185      0.12189     -0.00185        -0.001066     -0.070318      0.001066
     -0.00403      0.00403     -0.00460         0.002323     -0.002323      0.002652
      0.02424     -0.02424     -0.02424        -0.013986      0.013986      0.013986
      0.00460      0.00403      0.00403        -0.002652     -0.002323     -0.002323
      0.00185     -0.00185      0.12189        -0.001066      0.001066     -0.070318
     -0.00403     -0.00460      0.00403         0.002323      0.002652     -0.002323
     -0.12189     -0.00185     -0.00185         0.070318      0.001066      0.001066
      0.00394     -0.00394     -0.00394        -0.002274      0.002274      0.002274
     -0.00605      0.00099      0.01095         0.003491     -0.000569     -0.006320
     -0.01522      0.00415      0.00066         0.008779     -0.002395     -0.000379
     -0.00605      0.01095      0.00099         0.003491     -0.006320     -0.000569
     -0.00583     -0.01520      0.00583         0.003362      0.008772     -0.003362
      0.00918     -0.00535     -0.00535        -0.005295      0.003085      0.003085
      0.00369     -0.10955     -0.00369        -0.002131      0.063197      0.002131
      0.01172      0.00512      0.00512        -0.006763     -0.002954     -0.002954
     -0.00066      0.00415      0.01522         0.000379     -0.002395     -0.008779
      0.00535     -0.00918     -0.00535        -0.003085      0.005295      0.003085
     -0.00583      0.00583     -0.01520         0.003362     -0.003362      0.008772
     -0.00099      0.00605      0.01095         0.000569     -0.003491     -0.006320
      0.00369     -0.00369     -0.10955        -0.002131      0.002131      0.063197
     -0.00512     -0.01172      0.00512         0.002954      0.006763     -0.002954
     -0.00066      0.01522      0.00415         0.000379     -0.008779     -0.002395
     -0.01095      0.00605      0.00099         0.006320     -0.003491     -0.000569
     -0.01522      0.00066      0.00415         0.008779     -0.000379     -0.002395
     -0.01095      0.00099      0.00605         0.006320     -0.000569     -0.003491
     -0.00512      0.00512     -0.01172         0.002954     -0.002954      0.006763
      0.00535     -0.00535     -0.00918        -0.003085      0.003085      0.005295
     -0.00099      0.01095      0.00605         0.000569     -0.006320     -0.003491
      0.10955     -0.00369     -0.00369        -0.063197      0.002131      0.002131
      0.01520      0.00583      0.00583        -0.008772     -0.003362     -0.003362
     -0.00415      0.01522      0.00066         0.002395     -0.008779     -0.000379
     -0.00415      0.00066      0.01522         0.002395     -0.000379     -0.008779
 -----------------------------------------------------------------------------------
 CHAIN + TOTAL  (eV/Angst)
 ----------------------------------------------
      0.01931      0.00292      0.00292
     -0.01412      0.03167      0.03167
     -0.00292      0.00292     -0.01931
     -0.00292     -0.01931      0.00292
     -0.03167      0.01412      0.03167
     -0.03167      0.03167      0.01412
     -0.01413      0.01413      0.01413
     -0.01650     -0.02901      0.01437
     -0.00993     -0.00957      0.00993
      0.02322     -0.02322     -0.01262
      0.02168     -0.02168     -0.02168
     -0.00334      0.00334     -0.06038
     -0.00993      0.00993     -0.00957
      0.02901      0.01650      0.01437
      0.00957      0.00993      0.00993
      0.02322     -0.01262     -0.02322
      0.02901      0.01437      0.01650
     -0.01650      0.01437     -0.02901
     -0.00334     -0.06038      0.00334
     -0.01437      0.01650     -0.02901
     -0.01437     -0.02901      0.01650
      0.01262     -0.02322     -0.02322
      0.06038      0.00334      0.00334
     -0.08251     -0.03386      0.08251
      0.00206     -0.00206     -0.01261
      0.04314     -0.04314     -0.04314
      0.01261     -0.00206     -0.00206
     -0.08251      0.08251     -0.03386
      0.00206     -0.01261     -0.00206
      0.03386      0.08251      0.08251
      0.00970     -0.00970     -0.00970
     -0.00172     -0.01064     -0.01570
     -0.00595      0.00865     -0.02393
     -0.00172     -0.01570     -0.01064
      0.00439     -0.01731     -0.00439
      0.03273     -0.00576     -0.00576
      0.02388     -0.25644     -0.02388
      0.02694      0.05072      0.05072
      0.02393      0.00865      0.00595
      0.00576     -0.03273     -0.00576
      0.00439     -0.00439     -0.01731
      0.01064      0.00172     -0.01570
      0.02388     -0.02388     -0.25644
     -0.05072     -0.02694      0.05072
      0.02393      0.00595      0.00865
      0.01570      0.00172     -0.01064
     -0.00595     -0.02393      0.00865
      0.01570     -0.01064      0.00172
     -0.05072      0.05072     -0.02694
      0.00576     -0.00576     -0.03273
      0.01064     -0.01570      0.00172
      0.25644     -0.02388     -0.02388
      0.01731     -0.00439     -0.00439
     -0.00865      0.00595     -0.02393
     -0.00865     -0.02393      0.00595
 ----------------------------------------------
 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    0.0811: real time    0.0837
    FEWALD:  cpu time    0.0014: real time    0.0014

 real space projection operators:
  total allocation   :      16162.33 KBytes
  max/ min on nodes  :       1377.30       1316.28

    ORTHCH:  cpu time    1.9002: real time    1.9119
     LOOP+:  cpu time  364.7673: real time  366.7477


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


    POTLOK:  cpu time    0.3241: real time    0.3294
    SETDIJ:  cpu time    0.0277: real time    0.0278
     EDDAV:  cpu time   24.0064: real time   24.1328
 BZINTS: Fermi energy:  6.964469;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.484921
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7084: real time    0.7118
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time   25.0765: real time   25.2118

 eigenvalue-minimisations  :  7076
 total energy-change (2. order) : 0.5459453E-01  (-0.3902410E+00)
 number of electron     452.9999944 magnetization      -0.0057000
 augmentation part      131.9919696 magnetization      -0.0051980

 Broyden mixing:
  rms(total) = 0.10877E+00    rms(broyden)= 0.10849E+00
  rms(prec ) = 0.11908E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.29012048
  -Hartree energ DENC   =    -22802.95477925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.34812803
  PAW double counting   =     63224.91692345   -66068.61554790
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.20944513
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.79885921 eV

  energy without entropy =     -299.79885921  energy(sigma->0) =     -299.79885921


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




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


    POTLOK:  cpu time    0.3177: real time    0.3206
    SETDIJ:  cpu time    0.0274: real time    0.0275
     EDDAV:  cpu time   20.1711: real time   20.2806
 BZINTS: Fermi energy:  6.964505;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.494768
       DOS:  cpu time    0.0030: real time    0.0031
    CHARGE:  cpu time    0.7110: real time    0.7146
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time   21.2371: real time   21.3532

 eigenvalue-minimisations  :  5800
 total energy-change (2. order) :-0.9623246E-01  (-0.9313583E-01)
 number of electron     452.9999944 magnetization      -0.0061584
 augmentation part      132.0116425 magnetization      -0.0023798

 Broyden mixing:
  rms(total) = 0.14499E+00    rms(broyden)= 0.14492E+00
  rms(prec ) = 0.21110E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4025
  0.4025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.29012048
  -Hartree energ DENC   =    -22802.53196308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.34116053
  PAW double counting   =     63244.46214401   -66088.10743728
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.77485743
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.89509167 eV

  energy without entropy =     -299.89509167  energy(sigma->0) =     -299.89509167


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




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


    POTLOK:  cpu time    0.3202: real time    0.3228
    SETDIJ:  cpu time    0.0270: real time    0.0272
     EDDAV:  cpu time   21.2331: real time   21.3779
 BZINTS: Fermi energy:  6.960214;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.472456
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7132: real time    0.7176
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time   22.3041: real time   22.4562

 eigenvalue-minimisations  :  6168
 total energy-change (2. order) : 0.2544707E-02  (-0.1929496E-01)
 number of electron     452.9999944 magnetization      -0.0064785
 augmentation part      131.9924181 magnetization      -0.0042044

 Broyden mixing:
  rms(total) = 0.16726E+00    rms(broyden)= 0.16709E+00
  rms(prec ) = 0.24358E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4452
  0.7508  0.1395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.29012048
  -Hartree energ DENC   =    -22802.97731106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.35290508
  PAW double counting   =     63244.19019667   -66087.91810745
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.25609178
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.89254697 eV

  energy without entropy =     -299.89254697  energy(sigma->0) =     -299.89254697


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




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


    POTLOK:  cpu time    0.3212: real time    0.3234
    SETDIJ:  cpu time    0.0275: real time    0.0276
     EDDAV:  cpu time   20.5704: real time   20.6847
 BZINTS: Fermi energy:  6.969523;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.494426
       DOS:  cpu time    0.0030: real time    0.0031
    CHARGE:  cpu time    0.7150: real time    0.7188
    MIXING:  cpu time    0.0090: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time   21.6461: real time   21.7664

 eigenvalue-minimisations  :  5920
 total energy-change (2. order) :-0.1005615E-02  (-0.6207085E-02)
 number of electron     452.9999944 magnetization      -0.0067612
 augmentation part      131.9869806 magnetization      -0.0027564

 Broyden mixing:
  rms(total) = 0.10591E+00    rms(broyden)= 0.10576E+00
  rms(prec ) = 0.15125E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3517
  0.7448  0.1910  0.1195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.29012048
  -Hartree energ DENC   =    -22803.25282862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.36243429
  PAW double counting   =     63241.40686073   -66085.18523779
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.94064277
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.89355258 eV

  energy without entropy =     -299.89355258  energy(sigma->0) =     -299.89355258


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




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


    POTLOK:  cpu time    0.3201: real time    0.3223
    SETDIJ:  cpu time    0.0270: real time    0.0272
     EDDAV:  cpu time   20.6300: real time   20.7444
 BZINTS: Fermi energy:  6.965238;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.488109
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7132: real time    0.7169
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time   21.7005: real time   21.8210

 eigenvalue-minimisations  :  5952
 total energy-change (2. order) : 0.8841192E-02  (-0.2641052E-02)
 number of electron     452.9999944 magnetization      -0.0081592
 augmentation part      131.9900651 magnetization      -0.0035612

 Broyden mixing:
  rms(total) = 0.38962E-01    rms(broyden)= 0.38844E-01
  rms(prec ) = 0.49626E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4777
  0.8268  0.8268  0.1483  0.1089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.29012048
  -Hartree energ DENC   =    -22803.16130859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.35974689
  PAW double counting   =     63240.59561343   -66084.35930394
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.03532075
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.88471139 eV

  energy without entropy =     -299.88471139  energy(sigma->0) =     -299.88471139


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




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


    POTLOK:  cpu time    0.3182: real time    0.3202
    SETDIJ:  cpu time    0.0270: real time    0.0271
     EDDAV:  cpu time   21.6937: real time   21.8145
 BZINTS: Fermi energy:  6.963520;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.488983
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.7095: real time    0.7131
    MIXING:  cpu time    0.0089: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time   22.7601: real time   22.8868

 eigenvalue-minimisations  :  6376
 total energy-change (2. order) :-0.1462798E-02  (-0.5286040E-03)
 number of electron     452.9999944 magnetization      -0.0102954
 augmentation part      132.0051099 magnetization      -0.0046204

 Broyden mixing:
  rms(total) = 0.45715E-01    rms(broyden)= 0.45699E-01
  rms(prec ) = 0.62660E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5191
  1.0676  1.0676  0.2054  0.1465  0.1082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.29012048
  -Hartree energ DENC   =    -22802.75900571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.34837434
  PAW double counting   =     63237.57261415   -66081.25213147
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.51188707
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.88617419 eV

  energy without entropy =     -299.88617419  energy(sigma->0) =     -299.88617419


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




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


    POTLOK:  cpu time    0.3117: real time    0.3137
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   22.7249: real time   22.8510
 BZINTS: Fermi energy:  6.964254;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.487831
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7140: real time    0.7176
    MIXING:  cpu time    0.0089: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time   23.7900: real time   23.9218

 eigenvalue-minimisations  :  6696
 total energy-change (2. order) : 0.1736111E-02  (-0.2768402E-03)
 number of electron     452.9999944 magnetization      -0.0146445
 augmentation part      132.0066107 magnetization      -0.0073737

 Broyden mixing:
  rms(total) = 0.16433E-01    rms(broyden)= 0.16412E-01
  rms(prec ) = 0.18969E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6415
  1.3512  1.3512  0.7016  0.1079  0.1450  0.1920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.29012048
  -Hartree energ DENC   =    -22802.77315785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.34900108
  PAW double counting   =     63234.96296791   -66078.62502707
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.51408373
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.88443808 eV

  energy without entropy =     -299.88443808  energy(sigma->0) =     -299.88443808


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




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


    POTLOK:  cpu time    0.3187: real time    0.3206
    SETDIJ:  cpu time    0.0272: real time    0.0273
     EDDAV:  cpu time   23.1220: real time   23.2509
 BZINTS: Fermi energy:  6.967012;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.487585
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.7108: real time    0.7148
    MIXING:  cpu time    0.0082: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time   24.1901: real time   24.3250

 eigenvalue-minimisations  :  6832
 total energy-change (2. order) : 0.1461739E-03  (-0.1017928E-03)
 number of electron     452.9999944 magnetization      -0.0176144
 augmentation part      131.9717327 magnetization      -0.0076197

 Broyden mixing:
  rms(total) = 0.14527E-01    rms(broyden)= 0.14518E-01
  rms(prec ) = 0.19111E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6126
  1.4137  1.4137  0.6977  0.3198  0.1078  0.1903  0.1449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.29012048
  -Hartree energ DENC   =    -22803.72079217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.37577910
  PAW double counting   =     63233.78606230   -66077.60021549
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.44098721
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.88429190 eV

  energy without entropy =     -299.88429190  energy(sigma->0) =     -299.88429190


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




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


    POTLOK:  cpu time    0.2912: real time    0.2929
    SETDIJ:  cpu time    0.0269: real time    0.0271
     EDDAV:  cpu time   21.3520: real time   21.4714
 BZINTS: Fermi energy:  6.965413;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.487781
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7028: real time    0.7065
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time   22.3843: real time   22.5093

 eigenvalue-minimisations  :  6184
 total energy-change (2. order) :-0.1720185E-03  (-0.5995185E-04)
 number of electron     452.9999944 magnetization      -0.0209987
 augmentation part      131.9911310 magnetization      -0.0089147

 Broyden mixing:
  rms(total) = 0.98240E-02    rms(broyden)= 0.98164E-02
  rms(prec ) = 0.12130E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5750
  1.4184  1.4184  0.5591  0.5591  0.1079  0.1447  0.1963  0.1963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.29012048
  -Hartree energ DENC   =    -22803.19648349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.36079006
  PAW double counting   =     63232.12016854   -66075.83663143
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.04816917
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.88446392 eV

  energy without entropy =     -299.88446392  energy(sigma->0) =     -299.88446392


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




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


    POTLOK:  cpu time    0.2970: real time    0.2987
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time   20.0630: real time   20.1716
 BZINTS: Fermi energy:  6.964367;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.487742
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7093: real time    0.7128
    MIXING:  cpu time    0.0094: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time   21.1081: real time   21.2222

 eigenvalue-minimisations  :  5712
 total energy-change (2. order) : 0.4092212E-04  (-0.2564820E-04)
 number of electron     452.9999944 magnetization      -0.0255832
 augmentation part      132.0046017 magnetization      -0.0111057

 Broyden mixing:
  rms(total) = 0.86786E-02    rms(broyden)= 0.86730E-02
  rms(prec ) = 0.97481E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5191
  1.4199  1.4199  0.5643  0.5643  0.1079  0.1448  0.1981  0.1981  0.0551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.29012048
  -Hartree energ DENC   =    -22802.86448903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.35164522
  PAW double counting   =     63230.87599934   -66074.53076270
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.43267742
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.88442300 eV

  energy without entropy =     -299.88442300  energy(sigma->0) =     -299.88442300


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




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


    POTLOK:  cpu time    0.2973: real time    0.2989
    SETDIJ:  cpu time    0.0260: real time    0.0260
     EDDAV:  cpu time   18.3825: real time   18.4815
 BZINTS: Fermi energy:  6.965147;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.487727
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7155: real time    0.7193
    MIXING:  cpu time    0.0106: real time    0.0107
    --------------------------------------------
      LOOP:  cpu time   19.4350: real time   19.5395

 eigenvalue-minimisations  :  5208
 total energy-change (2. order) : 0.8328893E-04  (-0.1514317E-04)
 number of electron     452.9999944 magnetization      -0.0217445
 augmentation part      131.9957392 magnetization      -0.0039801

 Broyden mixing:
  rms(total) = 0.84335E-02    rms(broyden)= 0.84278E-02
  rms(prec ) = 0.87403E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7711
  2.0914  1.4794  1.4794  0.8436  0.8436  0.3266  0.1079  0.1449  0.1902  0.2046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.29012048
  -Hartree energ DENC   =    -22803.12241417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.35926246
  PAW double counting   =     63230.67355327   -66074.37204214
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.13856072
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.88433971 eV

  energy without entropy =     -299.88433971  energy(sigma->0) =     -299.88433971


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




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


    POTLOK:  cpu time    0.3164: real time    0.3184
    SETDIJ:  cpu time    0.0278: real time    0.0279
     EDDAV:  cpu time   14.1732: real time   14.2489
 BZINTS: Fermi energy:  6.965166;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.487817
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7124: real time    0.7161
    MIXING:  cpu time    0.0102: real time    0.0102
    --------------------------------------------
      LOOP:  cpu time   15.2430: real time   15.3246

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) :-0.4388399E-04  (-0.5714825E-05)
 number of electron     452.9999944 magnetization       0.0055467
 augmentation part      131.9956894 magnetization       0.0205116

 Broyden mixing:
  rms(total) = 0.81586E-02    rms(broyden)= 0.81576E-02
  rms(prec ) = 0.86415E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9913
  4.0490  2.0814  1.0186  1.0186  1.0709  0.6925  0.3278  0.1079  0.1449  0.1904
  0.2028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.29012048
  -Hartree energ DENC   =    -22803.12877330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.35938674
  PAW double counting   =     63230.41749059   -66074.11500910
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.13334011
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.88438359 eV

  energy without entropy =     -299.88438359  energy(sigma->0) =     -299.88438359


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




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


    POTLOK:  cpu time    0.3119: real time    0.3138
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   18.5204: real time   18.6214
 BZINTS: Fermi energy:  6.965198;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.488001
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6936: real time    0.6971
    MIXING:  cpu time    0.0100: real time    0.0100
    --------------------------------------------
      LOOP:  cpu time   19.5662: real time   19.6728

 eigenvalue-minimisations  :  5368
 total energy-change (2. order) :-0.7767857E-04  (-0.1957093E-03)
 number of electron     452.9999944 magnetization       0.0158052
 augmentation part      131.9954040 magnetization       0.0130747

 Broyden mixing:
  rms(total) = 0.51378E-02    rms(broyden)= 0.50044E-02
  rms(prec ) = 0.54052E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0049
  4.1803  2.2734  1.1994  1.1994  0.9909  0.6216  0.6216  0.3260  0.1079  0.1449
  0.1904  0.2030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.29012048
  -Hartree energ DENC   =    -22803.13700625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.35999589
  PAW double counting   =     63229.20293759   -66072.90091881
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.12533128
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.88446127 eV

  energy without entropy =     -299.88446127  energy(sigma->0) =     -299.88446127


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




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


    POTLOK:  cpu time    0.3153: real time    0.3174
    SETDIJ:  cpu time    0.0269: real time    0.0270
     EDDAV:  cpu time   17.7320: real time   17.8257
 BZINTS: Fermi energy:  6.965296;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.488096
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6730: real time    0.6758
    MIXING:  cpu time    0.0099: real time    0.0100
    --------------------------------------------
      LOOP:  cpu time   18.7602: real time   18.8591

 eigenvalue-minimisations  :  5816
 total energy-change (2. order) :-0.8288246E-04  (-0.3069543E-04)
 number of electron     452.9999944 magnetization       0.0109617
 augmentation part      131.9937306 magnetization       0.0027426

 Broyden mixing:
  rms(total) = 0.51341E-02    rms(broyden)= 0.50928E-02
  rms(prec ) = 0.57143E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9396
  3.9226  2.2320  1.2744  1.2744  1.0040  0.5884  0.4730  0.4730  0.3272  0.1079
  0.1449  0.1904  0.2029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.29012048
  -Hartree energ DENC   =    -22803.15957776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.36066206
  PAW double counting   =     63229.19323251   -66072.89887784
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.09584469
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.88454415 eV

  energy without entropy =     -299.88454415  energy(sigma->0) =     -299.88454415


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




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


    POTLOK:  cpu time    0.2910: real time    0.2928
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time   13.5819: real time   13.6618
 BZINTS: Fermi energy:  6.965280;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.488194
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6607: real time    0.6638
    MIXING:  cpu time    0.0096: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time   14.5724: real time   14.6576

 eigenvalue-minimisations  :  4640
 total energy-change (2. order) :-0.4149380E-04  (-0.1217546E-04)
 number of electron     452.9999944 magnetization       0.0119589
 augmentation part      131.9938530 magnetization       0.0063234

 Broyden mixing:
  rms(total) = 0.41668E-02    rms(broyden)= 0.41633E-02
  rms(prec ) = 0.47129E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9104
  3.8801  2.2072  1.2899  1.2899  1.0096  0.5806  0.5806  0.4679  0.4679  0.3260
  0.1079  0.1449  0.1904  0.2030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.29012048
  -Hartree energ DENC   =    -22803.15141171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.36027758
  PAW double counting   =     63229.50145730   -66073.20714708
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.10362331
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.88458565 eV

  energy without entropy =     -299.88458565  energy(sigma->0) =     -299.88458565


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




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


    POTLOK:  cpu time    0.2722: real time    0.2737
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time   10.0517: real time   10.1072
 BZINTS: Fermi energy:  6.965265;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.488345
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6548: real time    0.6579
    MIXING:  cpu time    0.0095: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time   11.0172: real time   11.0775

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) :-0.6791063E-04  (-0.4010302E-05)
 number of electron     452.9999944 magnetization       0.0119935
 augmentation part      131.9941313 magnetization       0.0046017

 Broyden mixing:
  rms(total) = 0.44879E-02    rms(broyden)= 0.44832E-02
  rms(prec ) = 0.51441E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9359
  3.9393  2.2285  1.2998  1.2998  0.7841  1.0029  0.6490  0.6490  0.6375  0.5756
  0.3263  0.1079  0.1449  0.1904  0.2030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.29012048
  -Hartree energ DENC   =    -22803.14051346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.36004850
  PAW double counting   =     63229.31043236   -66073.01528669
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.11519584
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.88465356 eV

  energy without entropy =     -299.88465356  energy(sigma->0) =     -299.88465356


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




--------------------------------------- Iteration      4(  17)  ---------------------------------------


    POTLOK:  cpu time    0.2644: real time    0.2658
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    9.0231: real time    9.0726
 BZINTS: Fermi energy:  6.965264;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.488356
       DOS:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    9.3161: real time    9.3671

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) :-0.4751913E-05  (-0.5189034E-06)
 number of electron     452.9999944 magnetization       0.0119935
 augmentation part      131.9941313 magnetization       0.0046017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.29012048
  -Hartree energ DENC   =    -22803.14019421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.36005035
  PAW double counting   =     63229.28919637   -66072.99401428
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.11555812
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.88465831 eV

  energy without entropy =     -299.88465831  energy(sigma->0) =     -299.88465831


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




 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 -74.4618       2 -74.4147       3 -74.4618       4 -74.4618       5 -74.4147
       6 -74.4147       7 -74.4167       8 -66.6260       9 -66.5843      10 -66.6021
      11 -66.5858      12 -66.4533      13 -66.5843      14 -66.6260      15 -66.5843
      16 -66.6021      17 -66.6260      18 -66.6260      19 -66.4533      20 -66.6260
      21 -66.6260      22 -66.6021      23 -66.4533      24 -85.3983      25 -85.6224
      26 -85.1073      27 -85.6224      28 -85.3983      29 -85.6224      30 -85.3983
      31 -85.0971      32 -85.4600      33 -85.5386      34 -85.4600      35 -85.5156
      36 -85.5998      37 -85.2178      38 -85.4728      39 -85.5386      40 -85.5998
      41 -85.5156      42 -85.4600      43 -85.2178      44 -85.4728      45 -85.5386
      46 -85.4600      47 -85.5386      48 -85.4600      49 -85.4728      50 -85.5998
      51 -85.4600      52 -85.2178      53 -85.5156      54 -85.5386      55 -85.5386
 
 
 
 E-fermi :   6.9653     XC(G=0): -10.6630     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6839      1.00000
      2     -51.6834      1.00000
      3     -51.6834      1.00000
      4     -51.6821      1.00000
      5     -51.6821      1.00000
      6     -51.6816      1.00000
      7     -51.6519      1.00000
      8     -51.6517      1.00000
      9     -51.6517      1.00000
     10     -51.6499      1.00000
     11     -51.6499      1.00000
     12     -51.6498      1.00000
     13     -51.6460      1.00000
     14     -51.6426      1.00000
     15     -51.6426      1.00000
     16     -51.6397      1.00000
     17     -51.6397      1.00000
     18     -51.6387      1.00000
     19     -51.6376      1.00000
     20     -51.6339      1.00000
     21     -51.6339      1.00000
     22     -51.6303      1.00000
     23     -51.6298      1.00000
     24     -51.6298      1.00000
     25     -51.6289      1.00000
     26     -51.6289      1.00000
     27     -51.6286      1.00000
     28     -51.6180      1.00000
     29     -51.6180      1.00000
     30     -51.6166      1.00000
     31     -51.6041      1.00000
     32     -51.6041      1.00000
     33     -51.6000      1.00000
     34     -51.5990      1.00000
     35     -51.5990      1.00000
     36     -51.5928      1.00000
     37     -51.5754      1.00000
     38     -51.5749      1.00000
     39     -51.5749      1.00000
     40     -51.5214      1.00000
     41     -51.5214      1.00000
     42     -51.5214      1.00000
     43     -51.5145      1.00000
     44     -51.5145      1.00000
     45     -51.5145      1.00000
     46     -51.3746      1.00000
     47     -51.3746      1.00000
     48     -51.3745      1.00000
     49      -8.7722      1.00000
     50      -7.9465      1.00000
     51      -7.8939      1.00000
     52      -7.8939      1.00000
     53      -7.8514      1.00000
     54      -7.8333      1.00000
     55      -7.8333      1.00000
     56      -7.1755      1.00000
     57      -6.9237      1.00000
     58      -6.9237      1.00000
     59      -6.8768      1.00000
     60      -6.8768      1.00000
     61      -6.8561      1.00000
     62      -6.7667      1.00000
     63      -6.7667      1.00000
     64      -6.7300      1.00000
     65      -6.7138      1.00000
     66      -6.7138      1.00000
     67      -6.4971      1.00000
     68      -6.4971      1.00000
     69      -6.4924      1.00000
     70      -6.4665      1.00000
     71      -6.3518      1.00000
     72      -6.3518      1.00000
     73      -6.1943      1.00000
     74      -6.1783      1.00000
     75      -6.1704      1.00000
     76      -6.1704      1.00000
     77      -6.0170      1.00000
     78      -5.9385      1.00000
     79      -5.9385      1.00000
     80      -5.7907      1.00000
     81      -1.5676      1.00000
     82      -0.7372      1.00000
     83      -0.4506      1.00000
     84      -0.2317      1.00000
     85      -0.2317      1.00000
     86       0.0707      1.00000
     87       0.0707      1.00000
     88       0.1006      1.00000
     89       0.1329      1.00000
     90       0.1329      1.00000
     91       0.4386      1.00000
     92       0.4386      1.00000
     93       0.4665      1.00000
     94       0.6181      1.00000
     95       0.6181      1.00000
     96       0.8855      1.00000
     97       0.9445      1.00000
     98       0.9445      1.00000
     99       1.0401      1.00000
    100       1.0401      1.00000
    101       1.0564      1.00000
    102       1.1520      1.00000
    103       1.1520      1.00000
    104       1.1685      1.00000
    105       1.3282      1.00000
    106       1.6313      1.00000
    107       1.6313      1.00000
    108       1.7933      1.00000
    109       1.7933      1.00000
    110       1.8516      1.00000
    111       1.8841      1.00000
    112       1.9282      1.00000
    113       1.9282      1.00000
    114       1.9484      1.00000
    115       1.9484      1.00000
    116       1.9786      1.00000
    117       1.9841      1.00000
    118       2.0053      1.00000
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    120       2.0401      1.00000
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    124       2.1338      1.00000
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    128       2.3036      1.00000
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    130       2.3462      1.00000
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    132       2.4835      1.00000
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    134       2.5398      1.00000
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    136       2.8794      1.00000
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    139       2.9064      1.00000
    140       2.9071      1.00000
    141       2.9561      1.00000
    142       2.9580      1.00000
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    144       3.0242      1.00000
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    146       3.0503      1.00000
    147       3.1053      1.00000
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    149       3.1142      1.00000
    150       3.1142      1.00000
    151       3.2334      1.00000
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    155       3.3855      1.00000
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    157       3.4465      1.00000
    158       3.6315      1.00000
    159       3.8113      1.00000
    160       3.9550      1.00000
    161       3.9550      1.00000
    162       4.0947      1.00000
    163       4.0947      1.00000
    164       4.1487      1.00000
    165       4.1920      1.00000
    166       4.1920      1.00000
    167       4.2219      1.00000
    168       4.4621      1.00000
    169       4.5372      1.00000
    170       4.5372      1.00000
    171       4.6778      1.00000
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    174       4.8171      1.00000
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    176       4.8480      1.00000
    177       5.1119      1.00000
    178       5.1119      1.00000
    179       5.1267      1.00000
    180       5.1565      1.00000
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    182       5.2847      1.00000
    183       5.2847      1.00000
    184       5.3248      1.00000
    185       5.3556      1.00000
    186       5.5393      1.00000
    187       5.5768      1.00000
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    189       5.6103      1.00000
    190       5.6155      1.00000
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    192       5.6206      1.00000
    193       5.6241      1.00000
    194       5.6241      1.00000
    195       5.6469      1.00000
    196       5.6469      1.00000
    197       5.6469      1.00000
    198       5.6761      1.00000
    199       5.6761      1.00000
    200       5.6932      1.00000
    201       5.7004      1.00000
    202       5.7184      1.00000
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    206       5.7641      1.00000
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    208       5.8219      1.00000
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    210       5.8956      1.00000
    211       5.8956      1.00000
    212       5.9760      1.00000
    213       5.9824      1.00000
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    215       6.0387      1.00000
    216       6.0760      1.00000
    217       6.0760      1.00000
    218       6.0909      1.00000
    219       6.2381      1.00000
    220       6.2381      1.00000
    221       6.2906      1.00000
    222       6.3439      1.00000
    223       6.3439      1.00000
    224       6.3521      1.00000
    225       6.3987      1.13206
    226       6.5343      1.21902
    227       6.6038      1.19197
    228       6.6038      1.32922
    229       6.6240      0.93385
    230       6.6240      0.74972
    231       6.7666      0.35789
    232       6.7839      0.26023
    233       6.7839      0.21684
    234       6.9596      0.00019
    235       6.9764      0.00000
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    237       7.9412      0.00000
    238       7.9412      0.00000
    239       7.9870      0.00000
    240       7.9870      0.00000
    241       7.9936      0.00000
    242       8.0288      0.00000
    243       8.0288      0.00000
    244       8.0741      0.00000
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    246       8.1451      0.00000
    247       8.1748      0.00000
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    249       8.2030      0.00000
    250       8.2311      0.00000
    251       8.2311      0.00000
    252       8.3594      0.00000
    253       8.3594      0.00000
    254       8.4451      0.00000
    255       8.4451      0.00000
    256       8.4658      0.00000
    257       8.6313      0.00000
    258       9.0957      0.00000
    259       9.2969      0.00000
    260       9.2969      0.00000
    261       9.8340      0.00000
    262      10.7747      0.00000
    263      10.7747      0.00000
    264      10.9220      0.00000
    265      11.0418      0.00000
    266      11.0418      0.00000
    267      11.1927      0.00000
    268      11.2051      0.00000
    269      11.2051      0.00000
    270      11.4568      0.00000
    271      11.5387      0.00000
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    275      11.7950      0.00000
    276      11.9927      0.00000
    277      12.0223      0.00000
    278      12.1876      0.00000
    279      12.1876      0.00000
    280      12.2306      0.00000
    281      12.2306      0.00000
    282      12.3997      0.00000
    283      12.5663      0.00000
    284      12.6004      0.00000
    285      12.6004      0.00000
    286      12.6621      0.00000
    287      12.7156      0.00000
    288      12.7156      0.00000
    289      12.9671      0.00000
    290      12.9671      0.00000
    291      12.9770      0.00000
    292      12.9770      0.00000
    293      13.0324      0.00000
    294      13.0984      0.00000
    295      13.0986      0.00000
    296      13.0986      0.00000
    297      13.1204      0.00000
    298      13.1911      0.00000
    299      13.1911      0.00000
    300      13.3498      0.00000
    301      13.3779      0.00000
    302      13.3779      0.00000
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    304      13.6513      0.00000
    305      13.6513      0.00000
    306      13.7743      0.00000
    307      13.8043      0.00000
    308      13.8043      0.00000
    309      14.3959      0.00000
    310      14.3959      0.00000
    311      14.4151      0.00000
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    313      14.4697      0.00000
    314      14.7517      0.00000
    315      14.7517      0.00000
    316      14.8471      0.00000
    317      14.8939      0.00000
    318      14.9536      0.00000
    319      14.9733      0.00000
    320      14.9733      0.00000
    321      15.0686      0.00000
    322      15.0773      0.00000
    323      15.0773      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6839      1.00000
      2     -51.6834      1.00000
      3     -51.6834      1.00000
      4     -51.6821      1.00000
      5     -51.6821      1.00000
      6     -51.6816      1.00000
      7     -51.6519      1.00000
      8     -51.6517      1.00000
      9     -51.6517      1.00000
     10     -51.6500      1.00000
     11     -51.6499      1.00000
     12     -51.6498      1.00000
     13     -51.6460      1.00000
     14     -51.6426      1.00000
     15     -51.6426      1.00000
     16     -51.6397      1.00000
     17     -51.6397      1.00000
     18     -51.6387      1.00000
     19     -51.6376      1.00000
     20     -51.6339      1.00000
     21     -51.6339      1.00000
     22     -51.6302      1.00000
     23     -51.6299      1.00000
     24     -51.6298      1.00000
     25     -51.6290      1.00000
     26     -51.6289      1.00000
     27     -51.6286      1.00000
     28     -51.6180      1.00000
     29     -51.6180      1.00000
     30     -51.6166      1.00000
     31     -51.6041      1.00000
     32     -51.6041      1.00000
     33     -51.6000      1.00000
     34     -51.5990      1.00000
     35     -51.5990      1.00000
     36     -51.5928      1.00000
     37     -51.5754      1.00000
     38     -51.5749      1.00000
     39     -51.5749      1.00000
     40     -51.5214      1.00000
     41     -51.5214      1.00000
     42     -51.5214      1.00000
     43     -51.5145      1.00000
     44     -51.5145      1.00000
     45     -51.5145      1.00000
     46     -51.3746      1.00000
     47     -51.3746      1.00000
     48     -51.3745      1.00000
     49      -8.5532      1.00000
     50      -8.4909      1.00000
     51      -7.8718      1.00000
     52      -7.8583      1.00000
     53      -7.8535      1.00000
     54      -7.7974      1.00000
     55      -7.3196      1.00000
     56      -7.2916      1.00000
     57      -7.1468      1.00000
     58      -7.1002      1.00000
     59      -7.0895      1.00000
     60      -6.9224      1.00000
     61      -6.7215      1.00000
     62      -6.7156      1.00000
     63      -6.6851      1.00000
     64      -6.6215      1.00000
     65      -6.5997      1.00000
     66      -6.5985      1.00000
     67      -6.5880      1.00000
     68      -6.4537      1.00000
     69      -6.4225      1.00000
     70      -6.3815      1.00000
     71      -6.3233      1.00000
     72      -6.3177      1.00000
     73      -6.2934      1.00000
     74      -6.2694      1.00000
     75      -6.2510      1.00000
     76      -6.0904      1.00000
     77      -6.0250      1.00000
     78      -5.9570      1.00000
     79      -5.9516      1.00000
     80      -5.8441      1.00000
     81      -1.0504      1.00000
     82      -0.9637      1.00000
     83      -0.5521      1.00000
     84      -0.3531      1.00000
     85      -0.1095      1.00000
     86       0.0369      1.00000
     87       0.0750      1.00000
     88       0.1735      1.00000
     89       0.2082      1.00000
     90       0.2372      1.00000
     91       0.2635      1.00000
     92       0.3061      1.00000
     93       0.3816      1.00000
     94       0.3846      1.00000
     95       0.4746      1.00000
     96       0.6297      1.00000
     97       0.7232      1.00000
     98       0.9557      1.00000
     99       1.0929      1.00000
    100       1.1101      1.00000
    101       1.1264      1.00000
    102       1.1852      1.00000
    103       1.3287      1.00000
    104       1.3651      1.00000
    105       1.3811      1.00000
    106       1.4296      1.00000
    107       1.4757      1.00000
    108       1.5005      1.00000
    109       1.5462      1.00000
    110       1.5896      1.00000
    111       1.7362      1.00000
    112       1.8024      1.00000
    113       1.8203      1.00000
    114       1.8246      1.00000
    115       1.8507      1.00000
    116       1.8581      1.00000
    117       1.8752      1.00000
    118       1.9031      1.00000
    119       1.9228      1.00000
    120       2.0944      1.00000
    121       2.2965      1.00000
    122       2.3081      1.00000
    123       2.3281      1.00000
    124       2.3488      1.00000
    125       2.3539      1.00000
    126       2.4637      1.00000
    127       2.4897      1.00000
    128       2.5243      1.00000
    129       2.5314      1.00000
    130       2.5842      1.00000
    131       2.5929      1.00000
    132       2.5961      1.00000
    133       2.6094      1.00000
    134       2.6553      1.00000
    135       2.6611      1.00000
    136       2.7185      1.00000
    137       2.7519      1.00000
    138       2.7835      1.00000
    139       2.8117      1.00000
    140       2.8565      1.00000
    141       2.9203      1.00000
    142       2.9482      1.00000
    143       2.9853      1.00000
    144       3.0299      1.00000
    145       3.0348      1.00000
    146       3.0969      1.00000
    147       3.1141      1.00000
    148       3.1479      1.00000
    149       3.2141      1.00000
    150       3.2716      1.00000
    151       3.2753      1.00000
    152       3.3366      1.00000
    153       3.3436      1.00000
    154       3.4019      1.00000
    155       3.4630      1.00000
    156       3.4808      1.00000
    157       3.4866      1.00000
    158       3.6468      1.00000
    159       3.8609      1.00000
    160       3.8923      1.00000
    161       3.9666      1.00000
    162       4.0085      1.00000
    163       4.0498      1.00000
    164       4.0847      1.00000
    165       4.0983      1.00000
    166       4.1267      1.00000
    167       4.1682      1.00000
    168       4.2010      1.00000
    169       4.2704      1.00000
    170       4.2823      1.00000
    171       4.3355      1.00000
    172       4.3471      1.00000
    173       4.7754      1.00000
    174       4.7995      1.00000
    175       4.8915      1.00000
    176       4.9156      1.00000
    177       5.0912      1.00000
    178       5.1467      1.00000
    179       5.2964      1.00000
    180       5.2970      1.00000
    181       5.3244      1.00000
    182       5.3704      1.00000
    183       5.3706      1.00000
    184       5.3952      1.00000
    185       5.3981      1.00000
    186       5.4510      1.00000
    187       5.4893      1.00000
    188       5.4989      1.00000
    189       5.5283      1.00000
    190       5.5299      1.00000
    191       5.5607      1.00000
    192       5.5701      1.00000
    193       5.5993      1.00000
    194       5.6040      1.00000
    195       5.6224      1.00000
    196       5.6257      1.00000
    197       5.6308      1.00000
    198       5.6342      1.00000
    199       5.6642      1.00000
    200       5.6814      1.00000
    201       5.6817      1.00000
    202       5.6906      1.00000
    203       5.6910      1.00000
    204       5.7206      1.00000
    205       5.7582      1.00000
    206       5.7617      1.00000
    207       5.7668      1.00000
    208       5.7705      1.00000
    209       5.7952      1.00000
    210       5.8184      1.00000
    211       5.8594      1.00000
    212       5.9195      1.00000
    213       5.9382      1.00000
    214       5.9651      1.00000
    215       6.0012      1.00000
    216       6.0212      1.00000
    217       6.1403      1.00000
    218       6.1604      1.00000
    219       6.1747      1.00000
    220       6.1766      1.00000
    221       6.2139      1.00000
    222       6.3108      1.00000
    223       6.3164      1.00000
    224       6.3406      1.00000
    225       6.6162      1.11884
    226       6.7866      0.91704
    227       6.8060      0.84370
    228       6.9340      0.40136
    229       7.0928      0.06533
    230       7.1482      0.03485
    231       7.1781      0.00502
    232       7.2175     -0.00052
    233       7.2621     -0.00289
    234       7.3151     -0.00002
    235       7.3487      0.00000
    236       7.4237      0.00000
    237       7.4343      0.00000
    238       7.4975      0.00000
    239       7.5342      0.00000
    240       7.5785      0.00000
    241       7.6299      0.00000
    242       7.6379      0.00000
    243       7.6647      0.00000
    244       7.7029      0.00000
    245       7.8976      0.00000
    246       7.9098      0.00000
    247       7.9324      0.00000
    248       8.0179      0.00000
    249       8.0618      0.00000
    250       8.0882      0.00000
    251       8.1662      0.00000
    252       8.1704      0.00000
    253       8.2130      0.00000
    254       8.2916      0.00000
    255       8.3216      0.00000
    256       8.3570      0.00000
    257       9.4486      0.00000
    258       9.5702      0.00000
    259      10.0229      0.00000
    260      10.0577      0.00000
    261      10.1781      0.00000
    262      10.3392      0.00000
    263      10.4580      0.00000
    264      10.4894      0.00000
    265      10.5678      0.00000
    266      10.7568      0.00000
    267      11.1116      0.00000
    268      11.1369      0.00000
    269      11.2166      0.00000
    270      11.5104      0.00000
    271      11.5544      0.00000
    272      11.6202      0.00000
    273      11.6415      0.00000
    274      11.8211      0.00000
    275      11.8583      0.00000
    276      11.9121      0.00000
    277      11.9508      0.00000
    278      12.1114      0.00000
    279      12.1621      0.00000
    280      12.2122      0.00000
    281      12.4180      0.00000
    282      12.5812      0.00000
    283      12.6712      0.00000
    284      12.7493      0.00000
    285      12.7538      0.00000
    286      12.8015      0.00000
    287      12.8184      0.00000
    288      12.8588      0.00000
    289      12.8652      0.00000
    290      12.8832      0.00000
    291      12.8985      0.00000
    292      13.0456      0.00000
    293      13.0818      0.00000
    294      13.1471      0.00000
    295      13.1655      0.00000
    296      13.2559      0.00000
    297      13.3051      0.00000
    298      13.3276      0.00000
    299      13.3349      0.00000
    300      13.4496      0.00000
    301      13.4679      0.00000
    302      13.5442      0.00000
    303      13.6131      0.00000
    304      13.6720      0.00000
    305      13.6797      0.00000
    306      13.8501      0.00000
    307      13.8585      0.00000
    308      13.8809      0.00000
    309      13.9441      0.00000
    310      13.9610      0.00000
    311      14.0329      0.00000
    312      14.0471      0.00000
    313      14.1646      0.00000
    314      14.2558      0.00000
    315      14.2767      0.00000
    316      14.3287      0.00000
    317      14.3913      0.00000
    318      14.4217      0.00000
    319      14.5352      0.00000
    320      14.5753      0.00000
    321      14.7451      0.00000
    322      14.7573      0.00000
    323      14.9335      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6839      1.00000
      2     -51.6834      1.00000
      3     -51.6834      1.00000
      4     -51.6821      1.00000
      5     -51.6821      1.00000
      6     -51.6816      1.00000
      7     -51.6519      1.00000
      8     -51.6517      1.00000
      9     -51.6517      1.00000
     10     -51.6500      1.00000
     11     -51.6500      1.00000
     12     -51.6498      1.00000
     13     -51.6460      1.00000
     14     -51.6426      1.00000
     15     -51.6426      1.00000
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    302      13.7421      0.00000
    303      13.7421      0.00000
    304      13.8385      0.00000
    305      13.8385      0.00000
    306      14.1157      0.00000
    307      14.2391      0.00000
    308      14.5064      0.00000
    309      14.5064      0.00000
    310      14.5929      0.00000
    311      14.5929      0.00000
    312      14.6394      0.00000
    313      14.6883      0.00000
    314      14.6883      0.00000
    315      14.7895      0.00000
    316      14.7895      0.00000
    317      14.8226      0.00000
    318      14.8908      0.00000
    319      15.0204      0.00000
    320      15.0204      0.00000
    321      15.0452      0.00000
    322      15.1179      0.00000
    323      15.1924      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6833      1.00000
      2     -51.6827      1.00000
      3     -51.6827      1.00000
      4     -51.6814      1.00000
      5     -51.6814      1.00000
      6     -51.6809      1.00000
      7     -51.6504      1.00000
      8     -51.6502      1.00000
      9     -51.6502      1.00000
     10     -51.6485      1.00000
     11     -51.6485      1.00000
     12     -51.6482      1.00000
     13     -51.6460      1.00000
     14     -51.6428      1.00000
     15     -51.6428      1.00000
     16     -51.6402      1.00000
     17     -51.6402      1.00000
     18     -51.6393      1.00000
     19     -51.6378      1.00000
     20     -51.6341      1.00000
     21     -51.6341      1.00000
     22     -51.6284      1.00000
     23     -51.6280      1.00000
     24     -51.6280      1.00000
     25     -51.6271      1.00000
     26     -51.6271      1.00000
     27     -51.6267      1.00000
     28     -51.6187      1.00000
     29     -51.6187      1.00000
     30     -51.6173      1.00000
     31     -51.6173      1.00000
     32     -51.6173      1.00000
     33     -51.6046      1.00000
     34     -51.5994      1.00000
     35     -51.5993      1.00000
     36     -51.5993      1.00000
     37     -51.5758      1.00000
     38     -51.5752      1.00000
     39     -51.5752      1.00000
     40     -51.5187      1.00000
     41     -51.5187      1.00000
     42     -51.5186      1.00000
     43     -51.5123      1.00000
     44     -51.5123      1.00000
     45     -51.5123      1.00000
     46     -51.3638      1.00000
     47     -51.3638      1.00000
     48     -51.3638      1.00000
     49      -8.7721      1.00000
     50      -7.9462      1.00000
     51      -7.8938      1.00000
     52      -7.8938      1.00000
     53      -7.8512      1.00000
     54      -7.8333      1.00000
     55      -7.8333      1.00000
     56      -7.1755      1.00000
     57      -6.9237      1.00000
     58      -6.9237      1.00000
     59      -6.8768      1.00000
     60      -6.8768      1.00000
     61      -6.8557      1.00000
     62      -6.7666      1.00000
     63      -6.7666      1.00000
     64      -6.7300      1.00000
     65      -6.7138      1.00000
     66      -6.7138      1.00000
     67      -6.4969      1.00000
     68      -6.4969      1.00000
     69      -6.4923      1.00000
     70      -6.4664      1.00000
     71      -6.3518      1.00000
     72      -6.3518      1.00000
     73      -6.1940      1.00000
     74      -6.1783      1.00000
     75      -6.1703      1.00000
     76      -6.1703      1.00000
     77      -6.0169      1.00000
     78      -5.9381      1.00000
     79      -5.9381      1.00000
     80      -5.7906      1.00000
     81      -1.5675      1.00000
     82      -0.7372      1.00000
     83      -0.4499      1.00000
     84      -0.2316      1.00000
     85      -0.2316      1.00000
     86       0.0707      1.00000
     87       0.0707      1.00000
     88       0.1011      1.00000
     89       0.1328      1.00000
     90       0.1328      1.00000
     91       0.4388      1.00000
     92       0.4388      1.00000
     93       0.4667      1.00000
     94       0.6182      1.00000
     95       0.6182      1.00000
     96       0.8860      1.00000
     97       0.9446      1.00000
     98       0.9446      1.00000
     99       1.0401      1.00000
    100       1.0401      1.00000
    101       1.0564      1.00000
    102       1.1521      1.00000
    103       1.1521      1.00000
    104       1.1688      1.00000
    105       1.3283      1.00000
    106       1.6318      1.00000
    107       1.6318      1.00000
    108       1.7935      1.00000
    109       1.7935      1.00000
    110       1.8517      1.00000
    111       1.8842      1.00000
    112       1.9273      1.00000
    113       1.9273      1.00000
    114       1.9483      1.00000
    115       1.9483      1.00000
    116       1.9786      1.00000
    117       1.9845      1.00000
    118       2.0054      1.00000
    119       2.0054      1.00000
    120       2.0402      1.00000
    121       2.0402      1.00000
    122       2.0470      1.00000
    123       2.1173      1.00000
    124       2.1339      1.00000
    125       2.1521      1.00000
    126       2.1521      1.00000
    127       2.2208      1.00000
    128       2.3037      1.00000
    129       2.3037      1.00000
    130       2.3464      1.00000
    131       2.3464      1.00000
    132       2.4836      1.00000
    133       2.4836      1.00000
    134       2.5394      1.00000
    135       2.5394      1.00000
    136       2.8796      1.00000
    137       2.8796      1.00000
    138       2.8799      1.00000
    139       2.9068      1.00000
    140       2.9069      1.00000
    141       2.9564      1.00000
    142       2.9566      1.00000
    143       2.9566      1.00000
    144       3.0239      1.00000
    145       3.0239      1.00000
    146       3.0506      1.00000
    147       3.1066      1.00000
    148       3.1066      1.00000
    149       3.1149      1.00000
    150       3.1149      1.00000
    151       3.2334      1.00000
    152       3.2494      1.00000
    153       3.2750      1.00000
    154       3.2750      1.00000
    155       3.3864      1.00000
    156       3.3864      1.00000
    157       3.4466      1.00000
    158       3.6316      1.00000
    159       3.8114      1.00000
    160       3.9554      1.00000
    161       3.9554      1.00000
    162       4.0948      1.00000
    163       4.0948      1.00000
    164       4.1488      1.00000
    165       4.1922      1.00000
    166       4.1922      1.00000
    167       4.2221      1.00000
    168       4.4621      1.00000
    169       4.5372      1.00000
    170       4.5372      1.00000
    171       4.6783      1.00000
    172       4.6783      1.00000
    173       4.6963      1.00000
    174       4.8171      1.00000
    175       4.8171      1.00000
    176       4.8468      1.00000
    177       5.1117      1.00000
    178       5.1117      1.00000
    179       5.1269      1.00000
    180       5.1566      1.00000
    181       5.1566      1.00000
    182       5.2853      1.00000
    183       5.2853      1.00000
    184       5.3256      1.00000
    185       5.3561      1.00000
    186       5.5398      1.00000
    187       5.5772      1.00000
    188       5.5772      1.00000
    189       5.6108      1.00000
    190       5.6158      1.00000
    191       5.6201      1.00000
    192       5.6201      1.00000
    193       5.6230      1.00000
    194       5.6230      1.00000
    195       5.6473      1.00000
    196       5.6475      1.00000
    197       5.6475      1.00000
    198       5.6768      1.00000
    199       5.6768      1.00000
    200       5.6938      1.00000
    201       5.7011      1.00000
    202       5.7186      1.00000
    203       5.7186      1.00000
    204       5.7616      1.00000
    205       5.7616      1.00000
    206       5.7644      1.00000
    207       5.7706      1.00000
    208       5.8220      1.00000
    209       5.8220      1.00000
    210       5.8959      1.00000
    211       5.8959      1.00000
    212       5.9758      1.00000
    213       5.9830      1.00000
    214       5.9830      1.00000
    215       6.0434      1.00000
    216       6.0767      1.00000
    217       6.0767      1.00000
    218       6.0912      1.00000
    219       6.2384      1.00000
    220       6.2384      1.00000
    221       6.2922      1.00000
    222       6.3442      1.00000
    223       6.3442      1.00000
    224       6.3552      1.00000
    225       6.4000      1.13525
    226       6.5345      1.21640
    227       6.6018      1.19188
    228       6.6018      1.33309
    229       6.6228      0.92812
    230       6.6228      0.75265
    231       6.7679      0.35395
    232       6.7847      0.25546
    233       6.7847      0.21424
    234       6.9602      0.00015
    235       6.9769      0.00000
    236       6.9769      0.00000
    237       7.9427      0.00000
    238       7.9427      0.00000
    239       7.9880      0.00000
    240       7.9880      0.00000
    241       7.9935      0.00000
    242       8.0293      0.00000
    243       8.0293      0.00000
    244       8.0748      0.00000
    245       8.1046      0.00000
    246       8.1454      0.00000
    247       8.1743      0.00000
    248       8.1743      0.00000
    249       8.2036      0.00000
    250       8.2314      0.00000
    251       8.2314      0.00000
    252       8.3597      0.00000
    253       8.3597      0.00000
    254       8.4455      0.00000
    255       8.4455      0.00000
    256       8.4661      0.00000
    257       8.6309      0.00000
    258       9.0954      0.00000
    259       9.2974      0.00000
    260       9.2974      0.00000
    261       9.8340      0.00000
    262      10.7748      0.00000
    263      10.7748      0.00000
    264      10.9233      0.00000
    265      11.0419      0.00000
    266      11.0419      0.00000
    267      11.1926      0.00000
    268      11.2053      0.00000
    269      11.2053      0.00000
    270      11.4566      0.00000
    271      11.5377      0.00000
    272      11.5377      0.00000
    273      11.6507      0.00000
    274      11.6507      0.00000
    275      11.7957      0.00000
    276      11.9933      0.00000
    277      12.0226      0.00000
    278      12.1882      0.00000
    279      12.1882      0.00000
    280      12.2310      0.00000
    281      12.2310      0.00000
    282      12.4000      0.00000
    283      12.5664      0.00000
    284      12.6008      0.00000
    285      12.6008      0.00000
    286      12.6619      0.00000
    287      12.7160      0.00000
    288      12.7160      0.00000
    289      12.9672      0.00000
    290      12.9672      0.00000
    291      12.9765      0.00000
    292      12.9765      0.00000
    293      13.0324      0.00000
    294      13.0984      0.00000
    295      13.0987      0.00000
    296      13.0987      0.00000
    297      13.1204      0.00000
    298      13.1912      0.00000
    299      13.1912      0.00000
    300      13.3500      0.00000
    301      13.3778      0.00000
    302      13.3778      0.00000
    303      13.6490      0.00000
    304      13.6513      0.00000
    305      13.6513      0.00000
    306      13.7747      0.00000
    307      13.8045      0.00000
    308      13.8045      0.00000
    309      14.3965      0.00000
    310      14.3965      0.00000
    311      14.4154      0.00000
    312      14.4698      0.00000
    313      14.4698      0.00000
    314      14.7516      0.00000
    315      14.7516      0.00000
    316      14.8470      0.00000
    317      14.8937      0.00000
    318      14.9534      0.00000
    319      14.9732      0.00000
    320      14.9732      0.00000
    321      15.0688      0.00000
    322      15.0778      0.00000
    323      15.0778      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6832      1.00000
      2     -51.6828      1.00000
      3     -51.6827      1.00000
      4     -51.6814      1.00000
      5     -51.6814      1.00000
      6     -51.6809      1.00000
      7     -51.6504      1.00000
      8     -51.6502      1.00000
      9     -51.6502      1.00000
     10     -51.6485      1.00000
     11     -51.6485      1.00000
     12     -51.6483      1.00000
     13     -51.6460      1.00000
     14     -51.6428      1.00000
     15     -51.6428      1.00000
     16     -51.6402      1.00000
     17     -51.6402      1.00000
     18     -51.6393      1.00000
     19     -51.6378      1.00000
     20     -51.6341      1.00000
     21     -51.6341      1.00000
     22     -51.6284      1.00000
     23     -51.6280      1.00000
     24     -51.6280      1.00000
     25     -51.6271      1.00000
     26     -51.6271      1.00000
     27     -51.6267      1.00000
     28     -51.6187      1.00000
     29     -51.6187      1.00000
     30     -51.6173      1.00000
     31     -51.6173      1.00000
     32     -51.6173      1.00000
     33     -51.6046      1.00000
     34     -51.5995      1.00000
     35     -51.5993      1.00000
     36     -51.5993      1.00000
     37     -51.5758      1.00000
     38     -51.5752      1.00000
     39     -51.5752      1.00000
     40     -51.5187      1.00000
     41     -51.5187      1.00000
     42     -51.5186      1.00000
     43     -51.5123      1.00000
     44     -51.5123      1.00000
     45     -51.5123      1.00000
     46     -51.3638      1.00000
     47     -51.3638      1.00000
     48     -51.3638      1.00000
     49      -8.5531      1.00000
     50      -8.4908      1.00000
     51      -7.8716      1.00000
     52      -7.8582      1.00000
     53      -7.8533      1.00000
     54      -7.7974      1.00000
     55      -7.3196      1.00000
     56      -7.2916      1.00000
     57      -7.1468      1.00000
     58      -7.1001      1.00000
     59      -7.0892      1.00000
     60      -6.9224      1.00000
     61      -6.7214      1.00000
     62      -6.7155      1.00000
     63      -6.6850      1.00000
     64      -6.6215      1.00000
     65      -6.5996      1.00000
     66      -6.5983      1.00000
     67      -6.5879      1.00000
     68      -6.4536      1.00000
     69      -6.4225      1.00000
     70      -6.3815      1.00000
     71      -6.3231      1.00000
     72      -6.3176      1.00000
     73      -6.2932      1.00000
     74      -6.2694      1.00000
     75      -6.2508      1.00000
     76      -6.0901      1.00000
     77      -6.0247      1.00000
     78      -5.9565      1.00000
     79      -5.9515      1.00000
     80      -5.8440      1.00000
     81      -1.0504      1.00000
     82      -0.9634      1.00000
     83      -0.5519      1.00000
     84      -0.3531      1.00000
     85      -0.1088      1.00000
     86       0.0368      1.00000
     87       0.0749      1.00000
     88       0.1737      1.00000
     89       0.2083      1.00000
     90       0.2373      1.00000
     91       0.2636      1.00000
     92       0.3061      1.00000
     93       0.3818      1.00000
     94       0.3847      1.00000
     95       0.4748      1.00000
     96       0.6298      1.00000
     97       0.7232      1.00000
     98       0.9558      1.00000
     99       1.0932      1.00000
    100       1.1105      1.00000
    101       1.1269      1.00000
    102       1.1854      1.00000
    103       1.3287      1.00000
    104       1.3649      1.00000
    105       1.3816      1.00000
    106       1.4295      1.00000
    107       1.4758      1.00000
    108       1.5006      1.00000
    109       1.5464      1.00000
    110       1.5897      1.00000
    111       1.7366      1.00000
    112       1.8023      1.00000
    113       1.8204      1.00000
    114       1.8249      1.00000
    115       1.8505      1.00000
    116       1.8583      1.00000
    117       1.8751      1.00000
    118       1.9034      1.00000
    119       1.9227      1.00000
    120       2.0944      1.00000
    121       2.2967      1.00000
    122       2.3083      1.00000
    123       2.3282      1.00000
    124       2.3491      1.00000
    125       2.3534      1.00000
    126       2.4636      1.00000
    127       2.4897      1.00000
    128       2.5246      1.00000
    129       2.5321      1.00000
    130       2.5841      1.00000
    131       2.5925      1.00000
    132       2.5968      1.00000
    133       2.6096      1.00000
    134       2.6555      1.00000
    135       2.6601      1.00000
    136       2.7187      1.00000
    137       2.7521      1.00000
    138       2.7838      1.00000
    139       2.8120      1.00000
    140       2.8570      1.00000
    141       2.9203      1.00000
    142       2.9477      1.00000
    143       2.9862      1.00000
    144       3.0298      1.00000
    145       3.0352      1.00000
    146       3.0970      1.00000
    147       3.1150      1.00000
    148       3.1483      1.00000
    149       3.2146      1.00000
    150       3.2717      1.00000
    151       3.2756      1.00000
    152       3.3368      1.00000
    153       3.3437      1.00000
    154       3.4011      1.00000
    155       3.4636      1.00000
    156       3.4810      1.00000
    157       3.4888      1.00000
    158       3.6473      1.00000
    159       3.8611      1.00000
    160       3.8924      1.00000
    161       3.9668      1.00000
    162       4.0087      1.00000
    163       4.0501      1.00000
    164       4.0849      1.00000
    165       4.0988      1.00000
    166       4.1270      1.00000
    167       4.1688      1.00000
    168       4.2008      1.00000
    169       4.2703      1.00000
    170       4.2823      1.00000
    171       4.3356      1.00000
    172       4.3472      1.00000
    173       4.7752      1.00000
    174       4.7998      1.00000
    175       4.8922      1.00000
    176       4.9162      1.00000
    177       5.0915      1.00000
    178       5.1452      1.00000
    179       5.2958      1.00000
    180       5.2974      1.00000
    181       5.3249      1.00000
    182       5.3694      1.00000
    183       5.3714      1.00000
    184       5.3953      1.00000
    185       5.3988      1.00000
    186       5.4517      1.00000
    187       5.4897      1.00000
    188       5.4993      1.00000
    189       5.5292      1.00000
    190       5.5305      1.00000
    191       5.5607      1.00000
    192       5.5696      1.00000
    193       5.5996      1.00000
    194       5.6040      1.00000
    195       5.6226      1.00000
    196       5.6272      1.00000
    197       5.6295      1.00000
    198       5.6348      1.00000
    199       5.6637      1.00000
    200       5.6812      1.00000
    201       5.6814      1.00000
    202       5.6916      1.00000
    203       5.6921      1.00000
    204       5.7219      1.00000
    205       5.7594      1.00000
    206       5.7619      1.00000
    207       5.7661      1.00000
    208       5.7707      1.00000
    209       5.7955      1.00000
    210       5.8191      1.00000
    211       5.8602      1.00000
    212       5.9208      1.00000
    213       5.9391      1.00000
    214       5.9654      1.00000
    215       6.0022      1.00000
    216       6.0215      1.00000
    217       6.1415      1.00000
    218       6.1608      1.00000
    219       6.1741      1.00000
    220       6.1769      1.00000
    221       6.2136      1.00000
    222       6.3123      1.00000
    223       6.3167      1.00000
    224       6.3410      1.00000
    225       6.6221      1.11644
    226       6.7836      0.91197
    227       6.8060      0.84419
    228       6.9355      0.39579
    229       7.0941      0.06472
    230       7.1470      0.03561
    231       7.1784      0.00487
    232       7.2209     -0.00087
    233       7.2627     -0.00287
    234       7.3122     -0.00001
    235       7.3490      0.00000
    236       7.4237      0.00000
    237       7.4351      0.00000
    238       7.4977      0.00000
    239       7.5344      0.00000
    240       7.5798      0.00000
    241       7.6307      0.00000
    242       7.6389      0.00000
    243       7.6636      0.00000
    244       7.7033      0.00000
    245       7.9005      0.00000
    246       7.9100      0.00000
    247       7.9330      0.00000
    248       8.0180      0.00000
    249       8.0595      0.00000
    250       8.0918      0.00000
    251       8.1667      0.00000
    252       8.1686      0.00000
    253       8.2134      0.00000
    254       8.2920      0.00000
    255       8.3220      0.00000
    256       8.3576      0.00000
    257       9.4497      0.00000
    258       9.5696      0.00000
    259      10.0227      0.00000
    260      10.0574      0.00000
    261      10.1781      0.00000
    262      10.3397      0.00000
    263      10.4583      0.00000
    264      10.4899      0.00000
    265      10.5676      0.00000
    266      10.7569      0.00000
    267      11.1120      0.00000
    268      11.1368      0.00000
    269      11.2167      0.00000
    270      11.5105      0.00000
    271      11.5547      0.00000
    272      11.6191      0.00000
    273      11.6418      0.00000
    274      11.8215      0.00000
    275      11.8587      0.00000
    276      11.9133      0.00000
    277      11.9507      0.00000
    278      12.1117      0.00000
    279      12.1616      0.00000
    280      12.2123      0.00000
    281      12.4180      0.00000
    282      12.5819      0.00000
    283      12.6712      0.00000
    284      12.7494      0.00000
    285      12.7542      0.00000
    286      12.8015      0.00000
    287      12.8186      0.00000
    288      12.8591      0.00000
    289      12.8654      0.00000
    290      12.8833      0.00000
    291      12.8987      0.00000
    292      13.0458      0.00000
    293      13.0818      0.00000
    294      13.1470      0.00000
    295      13.1656      0.00000
    296      13.2560      0.00000
    297      13.3051      0.00000
    298      13.3276      0.00000
    299      13.3350      0.00000
    300      13.4497      0.00000
    301      13.4681      0.00000
    302      13.5442      0.00000
    303      13.6131      0.00000
    304      13.6722      0.00000
    305      13.6798      0.00000
    306      13.8505      0.00000
    307      13.8588      0.00000
    308      13.8809      0.00000
    309      13.9441      0.00000
    310      13.9610      0.00000
    311      14.0332      0.00000
    312      14.0471      0.00000
    313      14.1650      0.00000
    314      14.2558      0.00000
    315      14.2768      0.00000
    316      14.3288      0.00000
    317      14.3914      0.00000
    318      14.4221      0.00000
    319      14.5353      0.00000
    320      14.5757      0.00000
    321      14.7452      0.00000
    322      14.7575      0.00000
    323      14.9335      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6832      1.00000
      2     -51.6828      1.00000
      3     -51.6828      1.00000
      4     -51.6814      1.00000
      5     -51.6814      1.00000
      6     -51.6809      1.00000
      7     -51.6504      1.00000
      8     -51.6502      1.00000
      9     -51.6502      1.00000
     10     -51.6485      1.00000
     11     -51.6485      1.00000
     12     -51.6483      1.00000
     13     -51.6460      1.00000
     14     -51.6428      1.00000
     15     -51.6428      1.00000
     16     -51.6402      1.00000
     17     -51.6402      1.00000
     18     -51.6393      1.00000
     19     -51.6378      1.00000
     20     -51.6341      1.00000
     21     -51.6341      1.00000
     22     -51.6284      1.00000
     23     -51.6280      1.00000
     24     -51.6280      1.00000
     25     -51.6271      1.00000
     26     -51.6271      1.00000
     27     -51.6267      1.00000
     28     -51.6187      1.00000
     29     -51.6187      1.00000
     30     -51.6173      1.00000
     31     -51.6173      1.00000
     32     -51.6173      1.00000
     33     -51.6046      1.00000
     34     -51.5995      1.00000
     35     -51.5993      1.00000
     36     -51.5993      1.00000
     37     -51.5758      1.00000
     38     -51.5752      1.00000
     39     -51.5752      1.00000
     40     -51.5187      1.00000
     41     -51.5187      1.00000
     42     -51.5186      1.00000
     43     -51.5123      1.00000
     44     -51.5123      1.00000
     45     -51.5123      1.00000
     46     -51.3638      1.00000
     47     -51.3638      1.00000
     48     -51.3638      1.00000
     49      -8.3799      1.00000
     50      -8.2919      1.00000
     51      -8.2869      1.00000
     52      -8.2667      1.00000
     53      -7.5365      1.00000
     54      -7.5203      1.00000
     55      -7.4807      1.00000
     56      -7.4711      1.00000
     57      -7.0934      1.00000
     58      -7.0905      1.00000
     59      -7.0418      1.00000
     60      -6.9317      1.00000
     61      -6.6326      1.00000
     62      -6.6318      1.00000
     63      -6.6094      1.00000
     64      -6.6059      1.00000
     65      -6.5658      1.00000
     66      -6.5618      1.00000
     67      -6.5114      1.00000
     68      -6.4759      1.00000
     69      -6.4721      1.00000
     70      -6.4080      1.00000
     71      -6.3918      1.00000
     72      -6.3563      1.00000
     73      -6.3530      1.00000
     74      -6.2653      1.00000
     75      -6.2476      1.00000
     76      -6.0533      1.00000
     77      -6.0413      1.00000
     78      -6.0316      1.00000
     79      -5.9083      1.00000
     80      -5.8821      1.00000
     81      -0.8131      1.00000
     82      -0.7112      1.00000
     83      -0.6787      1.00000
     84      -0.4801      1.00000
     85      -0.3034      1.00000
     86      -0.2818      1.00000
     87      -0.2331      1.00000
     88       0.2059      1.00000
     89       0.3065      1.00000
     90       0.3458      1.00000
     91       0.3803      1.00000
     92       0.5255      1.00000
     93       0.6196      1.00000
     94       0.6913      1.00000
     95       0.6998      1.00000
     96       0.7253      1.00000
     97       0.8137      1.00000
     98       0.8781      1.00000
     99       0.9457      1.00000
    100       0.9476      1.00000
    101       1.0855      1.00000
    102       1.1220      1.00000
    103       1.1471      1.00000
    104       1.1803      1.00000
    105       1.2071      1.00000
    106       1.2325      1.00000
    107       1.2423      1.00000
    108       1.2623      1.00000
    109       1.3190      1.00000
    110       1.3822      1.00000
    111       1.5172      1.00000
    112       1.5948      1.00000
    113       1.8768      1.00000
    114       1.9176      1.00000
    115       1.9749      1.00000
    116       1.9823      1.00000
    117       2.0294      1.00000
    118       2.0378      1.00000
    119       2.1304      1.00000
    120       2.1721      1.00000
    121       2.2843      1.00000
    122       2.3192      1.00000
    123       2.3789      1.00000
    124       2.4383      1.00000
    125       2.4877      1.00000
    126       2.5300      1.00000
    127       2.5679      1.00000
    128       2.6094      1.00000
    129       2.6396      1.00000
    130       2.6780      1.00000
    131       2.6878      1.00000
    132       2.7015      1.00000
    133       2.7021      1.00000
    134       2.7229      1.00000
    135       2.7274      1.00000
    136       2.7294      1.00000
    137       2.7604      1.00000
    138       2.7691      1.00000
    139       2.8014      1.00000
    140       2.8190      1.00000
    141       2.8612      1.00000
    142       2.8615      1.00000
    143       2.8762      1.00000
    144       2.9205      1.00000
    145       2.9503      1.00000
    146       3.0158      1.00000
    147       3.0458      1.00000
    148       3.0654      1.00000
    149       3.1545      1.00000
    150       3.1587      1.00000
    151       3.2145      1.00000
    152       3.3024      1.00000
    153       3.3256      1.00000
    154       3.3892      1.00000
    155       3.4183      1.00000
    156       3.5333      1.00000
    157       3.7378      1.00000
    158       3.8177      1.00000
    159       3.8803      1.00000
    160       3.9399      1.00000
    161       3.9822      1.00000
    162       3.9879      1.00000
    163       4.0846      1.00000
    164       4.1249      1.00000
    165       4.1340      1.00000
    166       4.1346      1.00000
    167       4.1913      1.00000
    168       4.2076      1.00000
    169       4.2603      1.00000
    170       4.3492      1.00000
    171       4.3990      1.00000
    172       4.4050      1.00000
    173       4.8521      1.00000
    174       4.8873      1.00000
    175       4.9237      1.00000
    176       4.9571      1.00000
    177       5.1806      1.00000
    178       5.2146      1.00000
    179       5.2300      1.00000
    180       5.2434      1.00000
    181       5.2683      1.00000
    182       5.3227      1.00000
    183       5.3696      1.00000
    184       5.4102      1.00000
    185       5.4245      1.00000
    186       5.4471      1.00000
    187       5.4689      1.00000
    188       5.4740      1.00000
    189       5.5559      1.00000
    190       5.5605      1.00000
    191       5.5802      1.00000
    192       5.5913      1.00000
    193       5.5915      1.00000
    194       5.6151      1.00000
    195       5.6311      1.00000
    196       5.6354      1.00000
    197       5.6365      1.00000
    198       5.6566      1.00000
    199       5.6568      1.00000
    200       5.6629      1.00000
    201       5.6694      1.00000
    202       5.6736      1.00000
    203       5.6988      1.00000
    204       5.7064      1.00000
    205       5.7207      1.00000
    206       5.7222      1.00000
    207       5.7364      1.00000
    208       5.7452      1.00000
    209       5.8266      1.00000
    210       5.8462      1.00000
    211       5.8702      1.00000
    212       5.9059      1.00000
    213       5.9113      1.00000
    214       5.9344      1.00000
    215       5.9515      1.00000
    216       5.9525      1.00000
    217       5.9732      1.00000
    218       5.9960      1.00000
    219       6.0139      1.00000
    220       6.0336      1.00000
    221       6.2058      1.00000
    222       6.2248      1.00000
    223       6.3022      1.00000
    224       6.3320      1.00000
    225       7.0488      0.55325
    226       7.1440      0.14715
    227       7.1659      0.07272
    228       7.1861     -0.04473
    229       7.2520     -0.02287
    230       7.2769     -0.01467
    231       7.3181     -0.01943
    232       7.3362     -0.01322
    233       7.3831     -0.01234
    234       7.4109     -0.00002
    235       7.4533      0.00000
    236       7.4804      0.00000
    237       7.5532      0.00000
    238       7.6015      0.00000
    239       7.6124      0.00000
    240       7.6151      0.00000
    241       7.6388      0.00000
    242       7.6739      0.00000
    243       7.6974      0.00000
    244       7.7010      0.00000
    245       7.7099      0.00000
    246       7.7453      0.00000
    247       7.7508      0.00000
    248       7.8067      0.00000
    249       7.8466      0.00000
    250       7.8539      0.00000
    251       7.8727      0.00000
    252       7.9293      0.00000
    253       8.0704      0.00000
    254       8.1665      0.00000
    255       8.1800      0.00000
    256       8.2420      0.00000
    257       9.6310      0.00000
    258       9.9655      0.00000
    259      10.0637      0.00000
    260      10.0784      0.00000
    261      10.3402      0.00000
    262      10.3944      0.00000
    263      10.5051      0.00000
    264      10.5287      0.00000
    265      10.6762      0.00000
    266      10.7060      0.00000
    267      10.7259      0.00000
    268      10.8662      0.00000
    269      10.9555      0.00000
    270      10.9661      0.00000
    271      11.1154      0.00000
    272      11.1535      0.00000
    273      11.4049      0.00000
    274      11.6711      0.00000
    275      11.7023      0.00000
    276      11.8136      0.00000
    277      11.9464      0.00000
    278      12.0028      0.00000
    279      12.0674      0.00000
    280      12.1924      0.00000
    281      12.2885      0.00000
    282      12.4116      0.00000
    283      12.5868      0.00000
    284      12.5906      0.00000
    285      12.6935      0.00000
    286      12.8023      0.00000
    287      12.8103      0.00000
    288      12.8450      0.00000
    289      12.8646      0.00000
    290      12.9523      0.00000
    291      13.0062      0.00000
    292      13.0840      0.00000
    293      13.2117      0.00000
    294      13.2410      0.00000
    295      13.2467      0.00000
    296      13.3302      0.00000
    297      13.3324      0.00000
    298      13.3756      0.00000
    299      13.3774      0.00000
    300      13.4320      0.00000
    301      13.4496      0.00000
    302      13.5295      0.00000
    303      13.5356      0.00000
    304      13.5838      0.00000
    305      13.6729      0.00000
    306      13.7311      0.00000
    307      13.7491      0.00000
    308      13.7566      0.00000
    309      13.8386      0.00000
    310      13.8989      0.00000
    311      14.0148      0.00000
    312      14.0872      0.00000
    313      14.2753      0.00000
    314      14.2838      0.00000
    315      14.3762      0.00000
    316      14.5185      0.00000
    317      14.6191      0.00000
    318      14.6586      0.00000
    319      14.7258      0.00000
    320      14.8917      0.00000
    321      14.8951      0.00000
    322      14.9648      0.00000
    323      15.0990      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6832      1.00000
      2     -51.6828      1.00000
      3     -51.6828      1.00000
      4     -51.6814      1.00000
      5     -51.6814      1.00000
      6     -51.6810      1.00000
      7     -51.6504      1.00000
      8     -51.6502      1.00000
      9     -51.6502      1.00000
     10     -51.6485      1.00000
     11     -51.6485      1.00000
     12     -51.6483      1.00000
     13     -51.6460      1.00000
     14     -51.6428      1.00000
     15     -51.6428      1.00000
     16     -51.6402      1.00000
     17     -51.6402      1.00000
     18     -51.6393      1.00000
     19     -51.6378      1.00000
     20     -51.6341      1.00000
     21     -51.6341      1.00000
     22     -51.6284      1.00000
     23     -51.6280      1.00000
     24     -51.6280      1.00000
     25     -51.6271      1.00000
     26     -51.6271      1.00000
     27     -51.6267      1.00000
     28     -51.6187      1.00000
     29     -51.6187      1.00000
     30     -51.6173      1.00000
     31     -51.6173      1.00000
     32     -51.6173      1.00000
     33     -51.6046      1.00000
     34     -51.5995      1.00000
     35     -51.5993      1.00000
     36     -51.5993      1.00000
     37     -51.5758      1.00000
     38     -51.5752      1.00000
     39     -51.5752      1.00000
     40     -51.5187      1.00000
     41     -51.5187      1.00000
     42     -51.5187      1.00000
     43     -51.5123      1.00000
     44     -51.5123      1.00000
     45     -51.5123      1.00000
     46     -51.3638      1.00000
     47     -51.3638      1.00000
     48     -51.3638      1.00000
     49      -8.2819      1.00000
     50      -8.2770      1.00000
     51      -8.2118      1.00000
     52      -8.2118      1.00000
     53      -7.7777      1.00000
     54      -7.7777      1.00000
     55      -7.7037      1.00000
     56      -7.6002      1.00000
     57      -6.8098      1.00000
     58      -6.8006      1.00000
     59      -6.8006      1.00000
     60      -6.7672      1.00000
     61      -6.6141      1.00000
     62      -6.6141      1.00000
     63      -6.5715      1.00000
     64      -6.5715      1.00000
     65      -6.5568      1.00000
     66      -6.5568      1.00000
     67      -6.5323      1.00000
     68      -6.4702      1.00000
     69      -6.4702      1.00000
     70      -6.4693      1.00000
     71      -6.4138      1.00000
     72      -6.4138      1.00000
     73      -6.3743      1.00000
     74      -6.3555      1.00000
     75      -6.3555      1.00000
     76      -6.0885      1.00000
     77      -6.0525      1.00000
     78      -6.0525      1.00000
     79      -5.9392      1.00000
     80      -5.9059      1.00000
     81      -0.7607      1.00000
     82      -0.6183      1.00000
     83      -0.6183      1.00000
     84      -0.4966      1.00000
     85      -0.3829      1.00000
     86      -0.3829      1.00000
     87      -0.0917      1.00000
     88       0.2604      1.00000
     89       0.3434      1.00000
     90       0.3434      1.00000
     91       0.4887      1.00000
     92       0.4887      1.00000
     93       0.4932      1.00000
     94       0.5274      1.00000
     95       0.5388      1.00000
     96       0.5388      1.00000
     97       0.8145      1.00000
     98       0.9478      1.00000
     99       0.9478      1.00000
    100       0.9976      1.00000
    101       1.0546      1.00000
    102       1.0546      1.00000
    103       1.1149      1.00000
    104       1.1149      1.00000
    105       1.1402      1.00000
    106       1.1402      1.00000
    107       1.3925      1.00000
    108       1.4630      1.00000
    109       1.7239      1.00000
    110       1.7239      1.00000
    111       1.8165      1.00000
    112       1.8172      1.00000
    113       1.8172      1.00000
    114       1.8219      1.00000
    115       1.9319      1.00000
    116       1.9680      1.00000
    117       1.9680      1.00000
    118       1.9927      1.00000
    119       1.9927      1.00000
    120       2.0149      1.00000
    121       2.2915      1.00000
    122       2.3597      1.00000
    123       2.3597      1.00000
    124       2.3964      1.00000
    125       2.3964      1.00000
    126       2.4548      1.00000
    127       2.5174      1.00000
    128       2.5174      1.00000
    129       2.5301      1.00000
    130       2.5402      1.00000
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    132       2.5790      1.00000
    133       2.5946      1.00000
    134       2.5946      1.00000
    135       2.6155      1.00000
    136       2.6155      1.00000
    137       2.6231      1.00000
    138       2.7880      1.00000
    139       2.7953      1.00000
    140       2.7953      1.00000
    141       2.8323      1.00000
    142       2.8332      1.00000
    143       2.8790      1.00000
    144       2.8790      1.00000
    145       2.9292      1.00000
    146       2.9292      1.00000
    147       3.0557      1.00000
    148       3.0557      1.00000
    149       3.0826      1.00000
    150       3.1126      1.00000
    151       3.1319      1.00000
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    153       3.3774      1.00000
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    155       3.4069      1.00000
    156       3.6444      1.00000
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    160       3.8227      1.00000
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    162       4.0447      1.00000
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    165       4.4529      1.00000
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    170       4.8809      1.00000
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    173       4.9864      1.00000
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    175       4.9925      1.00000
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    177       5.1485      1.00000
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    180       5.2042      1.00000
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    182       5.2105      1.00000
    183       5.2321      1.00000
    184       5.2321      1.00000
    185       5.3337      1.00000
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    187       5.3730      1.00000
    188       5.4192      1.00000
    189       5.5125      1.00000
    190       5.5125      1.00000
    191       5.5250      1.00000
    192       5.5302      1.00000
    193       5.5745      1.00000
    194       5.5745      1.00000
    195       5.6108      1.00000
    196       5.6157      1.00000
    197       5.6157      1.00000
    198       5.6319      1.00000
    199       5.6377      1.00000
    200       5.6377      1.00000
    201       5.6709      1.00000
    202       5.6709      1.00000
    203       5.6721      1.00000
    204       5.6957      1.00000
    205       5.7673      1.00000
    206       5.7673      1.00000
    207       5.7932      1.00000
    208       5.7932      1.00000
    209       5.8011      1.00000
    210       5.8553      1.00000
    211       5.9051      1.00000
    212       5.9051      1.00000
    213       5.9089      1.00000
    214       5.9310      1.00000
    215       5.9310      1.00000
    216       5.9651      1.00000
    217       5.9651      1.00000
    218       5.9795      1.00000
    219       6.0035      1.00000
    220       6.0035      1.00000
    221       6.0265      1.00000
    222       6.0265      1.00000
    223       6.0505      1.00000
    224       6.1043      1.00000
    225       7.1216      0.30094
    226       7.1216      0.14494
    227       7.1310      0.09365
    228       7.1310      0.03575
    229       7.1636      0.02206
    230       7.2927     -0.01897
    231       7.3235     -0.02200
    232       7.4193     -0.02386
    233       7.4193     -0.01767
    234       7.4644     -0.00003
    235       7.4644      0.00000
    236       7.5232      0.00000
    237       7.5232      0.00000
    238       7.5535      0.00000
    239       7.5998      0.00000
    240       7.5998      0.00000
    241       7.6201      0.00000
    242       7.7068      0.00000
    243       7.7068      0.00000
    244       7.7541      0.00000
    245       7.8588      0.00000
    246       7.8588      0.00000
    247       7.8777      0.00000
    248       7.9803      0.00000
    249       8.1293      0.00000
    250       8.1293      0.00000
    251       8.1401      0.00000
    252       8.2322      0.00000
    253       8.2349      0.00000
    254       8.2349      0.00000
    255       8.3142      0.00000
    256       8.3142      0.00000
    257       9.0076      0.00000
    258       9.6265      0.00000
    259       9.6265      0.00000
    260       9.8943      0.00000
    261       9.9618      0.00000
    262      10.2291      0.00000
    263      10.2291      0.00000
    264      10.2808      0.00000
    265      10.3260      0.00000
    266      10.3260      0.00000
    267      10.4486      0.00000
    268      10.8549      0.00000
    269      10.8549      0.00000
    270      10.9490      0.00000
    271      10.9490      0.00000
    272      11.1596      0.00000
    273      11.2944      0.00000
    274      11.2944      0.00000
    275      11.6726      0.00000
    276      11.6739      0.00000
    277      11.6739      0.00000
    278      11.7443      0.00000
    279      11.8116      0.00000
    280      11.9822      0.00000
    281      12.0855      0.00000
    282      12.0855      0.00000
    283      12.0976      0.00000
    284      12.0976      0.00000
    285      12.3819      0.00000
    286      12.4087      0.00000
    287      12.6432      0.00000
    288      12.6432      0.00000
    289      12.8309      0.00000
    290      12.8309      0.00000
    291      12.9669      0.00000
    292      13.3036      0.00000
    293      13.3036      0.00000
    294      13.4524      0.00000
    295      13.4742      0.00000
    296      13.4742      0.00000
    297      13.4800      0.00000
    298      13.5442      0.00000
    299      13.6519      0.00000
    300      13.6771      0.00000
    301      13.6771      0.00000
    302      13.7423      0.00000
    303      13.7423      0.00000
    304      13.8385      0.00000
    305      13.8385      0.00000
    306      14.1156      0.00000
    307      14.2393      0.00000
    308      14.5066      0.00000
    309      14.5066      0.00000
    310      14.5929      0.00000
    311      14.5929      0.00000
    312      14.6395      0.00000
    313      14.6883      0.00000
    314      14.6883      0.00000
    315      14.7896      0.00000
    316      14.7896      0.00000
    317      14.8227      0.00000
    318      14.8907      0.00000
    319      15.0204      0.00000
    320      15.0204      0.00000
    321      15.0454      0.00000
    322      15.1179      0.00000
    323      15.1931      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
  3.690  -1.028   0.005   0.005  -0.001  -0.001  -0.001   0.000
 -1.028   0.341  -0.001  -0.001   0.002   0.000   0.000  -0.000
  0.005  -0.001   1.214  -0.004  -0.012  -0.086   0.000   0.001
  0.005  -0.001  -0.004   1.214  -0.012   0.000  -0.086   0.001
 -0.001   0.002  -0.012  -0.012   1.233   0.001   0.001  -0.088
 -0.001   0.000  -0.086   0.000   0.001   0.007  -0.000  -0.000
 -0.001   0.000   0.000  -0.086   0.001  -0.000   0.007  -0.000
  0.000  -0.000   0.001   0.001  -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   0.361   0.000   0.748
    2        0.387   0.361   0.000   0.748
    3        0.386   0.361   0.000   0.747
    4        0.386   0.361   0.000   0.747
    5        0.386   0.361   0.000   0.748
    6        0.387   0.361   0.000   0.747
    7        0.410   0.291   0.000   0.700
    8        0.421   6.530   7.373  14.324
    9        0.419   6.521   7.402  14.341
   10        0.421   6.525   7.383  14.329
   11        0.414   6.514   7.431  14.359
   12        0.402   6.473   7.481  14.355
   13        0.419   6.521   7.375  14.315
   14        0.421   6.529   7.436  14.386
   15        0.418   6.520   7.472  14.409
   16        0.421   6.525   7.408  14.353
   17        0.420   6.529   7.455  14.404
   18        0.421   6.530   7.362  14.313
   19        0.400   6.477   7.414  14.291
   20        0.421   6.529   7.408  14.358
   21        0.421   6.529   7.437  14.387
   22        0.420   6.524   7.470  14.414
   23        0.399   6.483   7.358  14.240
   24        1.337   2.367   0.000   3.704
   25        1.327   2.387   0.000   3.715
   26        1.357   2.303   0.000   3.660
   27        1.327   2.381   0.000   3.707
   28        1.338   2.362   0.000   3.700
   29        1.326   2.385   0.000   3.712
   30        1.334   2.381   0.000   3.715
   31        1.359   2.296   0.000   3.656
   32        1.327   2.387   0.000   3.714
   33        1.326   2.388   0.000   3.714
   34        1.327   2.387   0.000   3.714
   35        1.328   2.388   0.000   3.716
   36        1.328   2.378   0.000   3.706
   37        1.350   2.310   0.000   3.660
   38        1.330   2.387   0.000   3.717
   39        1.326   2.385   0.000   3.711
   40        1.328   2.382   0.000   3.710
   41        1.327   2.387   0.000   3.715
   42        1.327   2.386   0.000   3.713
   43        1.351   2.314   0.000   3.665
   44        1.329   2.387   0.000   3.715
   45        1.326   2.387   0.000   3.713
   46        1.329   2.389   0.000   3.718
   47        1.326   2.389   0.000   3.715
   48        1.329   2.390   0.000   3.719
   49        1.328   2.385   0.000   3.713
   50        1.329   2.383   0.000   3.713
   51        1.328   2.386   0.000   3.714
   52        1.348   2.320   0.000   3.668
   53        1.329   2.386   0.000   3.715
   54        1.327   2.391   0.000   3.718
   55        1.327   2.390   0.000   3.717
--------------------------------------------------
tot         52.021 182.639 118.665 353.325
 


 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   0.001   0.000   0.001
    8       -0.000  -0.000   0.001   0.001
    9        0.000   0.000  -0.001  -0.001
   10        0.000   0.000  -0.001  -0.001
   11       -0.000  -0.000  -0.013  -0.013
   12        0.000   0.000   0.007   0.007
   13        0.000   0.000  -0.001  -0.001
   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   0.003   0.003
   20       -0.000  -0.000   0.002   0.002
   21       -0.000  -0.000   0.002   0.002
   22        0.000  -0.000  -0.000  -0.000
   23        0.000   0.000   0.006   0.006
   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   0.001
   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   0.001   0.000   0.001
   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   0.001
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.001   0.003   0.008   0.011
 
    CHARGE:  cpu time    0.6571: real time    0.6602
    FORLOC:  cpu time    0.0529: real time    0.0530
    FORNL :  cpu time    3.5675: real time    3.5862
    STRESS:  cpu time   10.7163: real time   10.7720
    FORCOR:  cpu time    0.3113: real time    0.3126
    FORHAR:  cpu time    0.0779: real time    0.0783
    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   -9876.15190 -9876.15190 -9876.15190   231.54825  -231.54825   231.54825
  Hartree  7600.98950  7600.98950  7600.98950   147.31186  -147.31186   147.31186
  E(xc)   -2320.21460 -2320.21460 -2320.21460     0.12628    -0.12628     0.12628
  Local   -5105.35046 -5105.35046 -5105.35046  -373.87322   373.87322  -373.87322
  n-local  1921.26576  1925.38458  1929.77006     0.74054    -0.50961     0.56328
  augment  1768.72411  1768.72411  1768.72411    -0.89584     0.89584    -0.89584
  Kinetic  4719.92778  4739.45991  4747.47852    -5.58447     6.50288    -5.83867
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.00071    -1.00071    -1.00071    -1.15352     1.15352    -1.15352
  in kB      -1.81065    -1.81065    -1.81065    -2.08715     2.08715    -2.08715
  external pressure =       -1.81 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
 -----------------------------------------------------------------------------------------------
   -.210E+01 -.186E+01 -.186E+01   0.215E+01 0.194E+01 0.194E+01   -.151E-01 -.688E-01 -.688E-01   -.497E-02 -.519E-02 -.519E-02
   0.258E+01 0.208E+01 0.208E+01   -.283E+01 -.230E+01 -.230E+01   0.229E+00 0.235E+00 0.235E+00   0.417E-02 0.473E-02 0.473E-02
   0.186E+01 -.186E+01 0.210E+01   -.194E+01 0.194E+01 -.215E+01   0.688E-01 -.688E-01 0.151E-01   0.519E-02 -.519E-02 0.497E-02
   0.186E+01 0.210E+01 -.186E+01   -.194E+01 -.215E+01 0.194E+01   0.688E-01 0.151E-01 -.688E-01   0.519E-02 0.497E-02 -.519E-02
   -.208E+01 -.258E+01 0.208E+01   0.230E+01 0.283E+01 -.230E+01   -.235E+00 -.229E+00 0.235E+00   -.473E-02 -.417E-02 0.473E-02
   -.208E+01 0.208E+01 -.258E+01   0.230E+01 -.230E+01 0.283E+01   -.235E+00 0.235E+00 -.229E+00   -.473E-02 0.473E-02 -.417E-02
   -.439E+01 0.439E+01 0.439E+01   0.541E+01 -.541E+01 -.541E+01   -.138E+01 0.138E+01 0.138E+01   0.105E-02 -.105E-02 -.105E-02
   0.119E+02 0.235E+02 -.231E+01   -.119E+02 -.218E+02 0.147E+01   0.363E-01 -.171E+01 0.790E+00   -.245E-02 -.384E-01 0.299E-01
   -.389E+02 -.151E+02 0.389E+02   0.391E+02 0.125E+02 -.391E+02   -.156E+00 0.252E+01 0.156E+00   -.427E-01 -.112E-01 0.427E-01
   0.307E+02 -.307E+02 0.153E+02   -.307E+02 0.307E+02 -.127E+02   0.172E-01 -.172E-01 -.265E+01   0.445E-01 -.445E-01 0.923E-02
   -.205E+01 0.205E+01 0.205E+01   0.197E+01 -.197E+01 -.197E+01   0.941E-01 -.941E-01 -.941E-01   0.300E-02 -.300E-02 -.300E-02
   0.193E+02 -.193E+02 -.114E+02   -.193E+02 0.193E+02 0.989E+01   -.420E-01 0.420E-01 0.148E+01   -.411E-02 0.411E-02 0.471E-02
   -.389E+02 0.389E+02 -.151E+02   0.391E+02 -.391E+02 0.125E+02   -.156E+00 0.156E+00 0.252E+01   -.427E-01 0.427E-01 -.112E-01
   -.235E+02 -.119E+02 -.231E+01   0.218E+02 0.119E+02 0.147E+01   0.171E+01 -.363E-01 0.790E+00   0.384E-01 0.245E-02 0.299E-01
   0.151E+02 0.389E+02 0.389E+02   -.125E+02 -.391E+02 -.391E+02   -.252E+01 0.156E+00 0.156E+00   0.112E-01 0.427E-01 0.427E-01
   0.307E+02 0.153E+02 -.307E+02   -.307E+02 -.127E+02 0.307E+02   0.172E-01 -.265E+01 -.172E-01   0.445E-01 0.923E-02 -.445E-01
   -.235E+02 -.231E+01 -.119E+02   0.218E+02 0.147E+01 0.119E+02   0.171E+01 0.790E+00 -.363E-01   0.384E-01 0.299E-01 0.245E-02
   0.119E+02 -.231E+01 0.235E+02   -.119E+02 0.147E+01 -.218E+02   0.363E-01 0.790E+00 -.171E+01   -.245E-02 0.299E-01 -.384E-01
   0.193E+02 -.114E+02 -.193E+02   -.193E+02 0.989E+01 0.193E+02   -.420E-01 0.148E+01 0.420E-01   -.411E-02 0.471E-02 0.411E-02
   0.231E+01 -.119E+02 0.235E+02   -.147E+01 0.119E+02 -.218E+02   -.790E+00 -.363E-01 -.171E+01   -.299E-01 0.245E-02 -.384E-01
   0.231E+01 0.235E+02 -.119E+02   -.147E+01 -.218E+02 0.119E+02   -.790E+00 -.171E+01 -.363E-01   -.299E-01 -.384E-01 0.245E-02
   -.153E+02 -.307E+02 -.307E+02   0.127E+02 0.307E+02 0.307E+02   0.265E+01 -.172E-01 -.172E-01   -.923E-02 -.445E-01 -.445E-01
   0.114E+02 -.193E+02 -.193E+02   -.989E+01 0.193E+02 0.193E+02   -.148E+01 0.420E-01 0.420E-01   -.471E-02 0.411E-02 0.411E-02
   -.202E+03 -.165E+03 0.202E+03   0.203E+03 0.166E+03 -.203E+03   -.144E+01 -.341E+00 0.144E+01   -.217E-02 -.820E-02 0.217E-02
   0.192E+03 -.192E+03 0.199E+03   -.192E+03 0.192E+03 -.198E+03   0.948E-01 -.948E-01 -.218E+00   0.297E-02 -.297E-02 0.241E-01
   0.219E+03 -.219E+03 -.219E+03   -.222E+03 0.222E+03 0.222E+03   0.318E+01 -.318E+01 -.318E+01   0.161E-01 -.161E-01 -.161E-01
   -.199E+03 -.192E+03 -.192E+03   0.198E+03 0.192E+03 0.192E+03   0.218E+00 -.948E-01 -.948E-01   -.241E-01 -.297E-02 -.297E-02
   -.202E+03 0.202E+03 -.165E+03   0.203E+03 -.203E+03 0.166E+03   -.144E+01 0.144E+01 -.341E+00   -.217E-02 0.217E-02 -.820E-02
   0.192E+03 0.199E+03 -.192E+03   -.192E+03 -.198E+03 0.192E+03   0.948E-01 -.218E+00 -.948E-01   0.297E-02 0.241E-01 -.297E-02
   0.165E+03 0.202E+03 0.202E+03   -.166E+03 -.203E+03 -.203E+03   0.341E+00 0.144E+01 0.144E+01   0.820E-02 0.217E-02 0.217E-02
   -.220E+03 0.220E+03 0.220E+03   0.224E+03 -.224E+03 -.224E+03   -.337E+01 0.337E+01 0.337E+01   -.153E-01 0.153E-01 0.153E-01
   -.180E+03 -.175E+03 0.192E+03   0.180E+03 0.175E+03 -.192E+03   -.600E-01 0.116E+00 -.229E+00   -.746E-02 0.201E-01 -.459E-02
   -.183E+03 -.193E+03 -.189E+03   0.183E+03 0.193E+03 0.189E+03   0.467E-01 0.127E+00 0.101E+00   0.210E-01 0.371E-02 -.454E-02
   -.180E+03 0.192E+03 -.175E+03   0.180E+03 -.192E+03 0.175E+03   -.600E-01 -.229E+00 0.116E+00   -.746E-02 -.459E-02 0.201E-01
   -.186E+03 0.192E+03 0.186E+03   0.186E+03 -.191E+03 -.186E+03   -.217E+00 -.687E+00 0.217E+00   0.152E-01 0.141E-01 -.152E-01
   0.197E+03 0.196E+03 0.196E+03   -.197E+03 -.196E+03 -.196E+03   -.223E+00 0.791E-01 0.791E-01   0.256E-01 0.951E-03 0.951E-03
   0.215E+03 0.184E+03 -.215E+03   -.218E+03 -.185E+03 0.218E+03   0.277E+01 0.157E+01 -.277E+01   -.112E-02 0.382E-02 0.112E-02
   0.190E+03 -.181E+03 -.181E+03   -.189E+03 0.182E+03 0.182E+03   -.605E+00 -.129E+00 -.129E+00   0.168E-01 0.148E-01 0.148E-01
   0.189E+03 -.193E+03 0.183E+03   -.189E+03 0.193E+03 -.183E+03   -.101E+00 0.127E+00 -.467E-01   0.454E-02 0.371E-02 -.210E-01
   -.196E+03 -.197E+03 0.196E+03   0.196E+03 0.197E+03 -.196E+03   -.791E-01 0.223E+00 0.791E-01   -.951E-03 -.256E-01 0.951E-03
   -.186E+03 0.186E+03 0.192E+03   0.186E+03 -.186E+03 -.191E+03   -.217E+00 0.217E+00 -.687E+00   0.152E-01 -.152E-01 0.141E-01
   0.175E+03 0.180E+03 0.192E+03   -.175E+03 -.180E+03 -.192E+03   -.116E+00 0.600E-01 -.229E+00   -.201E-01 0.746E-02 -.459E-02
   0.215E+03 -.215E+03 0.184E+03   -.218E+03 0.218E+03 -.185E+03   0.277E+01 -.277E+01 0.157E+01   -.112E-02 0.112E-02 0.382E-02
   0.181E+03 -.190E+03 -.181E+03   -.182E+03 0.189E+03 0.182E+03   0.129E+00 0.605E+00 -.129E+00   -.148E-01 -.168E-01 0.148E-01
   0.189E+03 0.183E+03 -.193E+03   -.189E+03 -.183E+03 0.193E+03   -.101E+00 -.467E-01 0.127E+00   0.454E-02 -.210E-01 0.371E-02
   -.192E+03 0.180E+03 -.175E+03   0.192E+03 -.180E+03 0.175E+03   0.229E+00 0.600E-01 0.116E+00   0.459E-02 0.746E-02 0.201E-01
   -.183E+03 -.189E+03 -.193E+03   0.183E+03 0.189E+03 0.193E+03   0.467E-01 0.101E+00 0.127E+00   0.210E-01 -.454E-02 0.371E-02
   -.192E+03 -.175E+03 0.180E+03   0.192E+03 0.175E+03 -.180E+03   0.229E+00 0.116E+00 0.600E-01   0.459E-02 0.201E-01 0.746E-02
   0.181E+03 -.181E+03 -.190E+03   -.182E+03 0.182E+03 0.189E+03   0.129E+00 -.129E+00 0.605E+00   -.148E-01 0.148E-01 -.168E-01
   -.196E+03 0.196E+03 -.197E+03   0.196E+03 -.196E+03 0.197E+03   -.791E-01 0.791E-01 0.223E+00   -.951E-03 0.951E-03 -.256E-01
   0.175E+03 0.192E+03 0.180E+03   -.175E+03 -.192E+03 -.180E+03   -.116E+00 -.229E+00 0.600E-01   -.201E-01 -.459E-02 0.746E-02
   -.184E+03 -.215E+03 -.215E+03   0.185E+03 0.218E+03 0.218E+03   -.157E+01 -.277E+01 -.277E+01   -.382E-02 0.112E-02 0.112E-02
   -.192E+03 0.186E+03 0.186E+03   0.191E+03 -.186E+03 -.186E+03   0.687E+00 0.217E+00 0.217E+00   -.141E-01 -.152E-01 -.152E-01
   0.193E+03 0.183E+03 -.189E+03   -.193E+03 -.183E+03 0.189E+03   -.127E+00 -.467E-01 0.101E+00   -.371E-02 -.210E-01 -.454E-02
   0.193E+03 -.189E+03 0.183E+03   -.193E+03 0.189E+03 -.183E+03   -.127E+00 0.101E+00 -.467E-01   -.371E-02 -.454E-02 -.210E-01
 -----------------------------------------------------------------------------------------------
   0.261E+00 -.261E+00 -.261E+00   0.568E-13 0.540E-12 0.341E-12   -.277E+00 0.277E+00 0.277E+00   0.143E-01 -.143E-01 -.143E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00443      0.00122      0.00122         0.036037      0.004928      0.004928
      2.38228      7.19175      7.19175        -0.018695      0.024461      0.024461
      4.80015      0.00122      4.79693        -0.004928      0.004928     -0.036037
      4.80015      4.79693      0.00122        -0.004928     -0.036037      0.004928
      7.21233      2.41908      7.19175        -0.024461      0.018695      0.024461
      7.21233      7.19175      2.41908        -0.024461      0.024461      0.018695
      1.42518      3.37618      3.37618        -0.358034      0.358034      0.358034
      1.20776      1.19218      6.01971        -0.020731     -0.031514     -0.015519
      8.38040      8.39098      6.02368        -0.002518     -0.015382      0.002518
      3.61979      1.18157      8.42611         0.022087     -0.022087     -0.029760
      6.00020      8.40389      8.40389         0.019209     -0.019209     -0.019209
      1.21893      3.58243      8.38919        -0.024530      0.024530     -0.043544
      8.38040      6.02368      8.39098        -0.002518      0.002518     -0.015382
      3.60918      3.59361      6.01971         0.031514      0.020731     -0.015519
      6.01311      6.02368      6.02368         0.015382      0.002518      0.002518
      3.61979      8.42611      1.18157         0.022087     -0.029760     -0.022087
      3.60918      6.01971      3.59361         0.031514     -0.015519      0.020731
      1.20776      6.01971      1.19218        -0.020731     -0.015519     -0.031514
      1.21893      8.38919      3.58243        -0.024530     -0.043544      0.024530
      8.38438      3.59361      1.19218         0.015519      0.020731     -0.031514
      8.38438      1.19218      3.59361         0.015519     -0.031514      0.020731
      5.97797      1.18157      1.18157         0.029760     -0.022087     -0.022087
      6.01490      3.58243      3.58243         0.043544      0.024530      0.024530
      1.03330      1.11502      3.76806        -0.016997      0.010999      0.016997
      6.12722      8.27686      6.14018         0.003046     -0.003046     -0.017007
      3.74781      1.05356      1.05356         0.020404     -0.020404     -0.020404
      8.26391      8.27686      8.27686         0.017007     -0.003046     -0.003046
      1.03330      3.76806      1.11502        -0.016997      0.016997      0.010999
      6.12722      6.14018      8.27686         0.003046     -0.017007     -0.003046
      3.68634      3.76806      3.76806        -0.010999      0.016997      0.016997
      8.24155      6.16254      6.16254         0.010094     -0.010094     -0.010094
      1.05932      5.85984      8.51382        -0.010713      0.003674     -0.018124
      3.47597      8.28284      3.45332        -0.019241     -0.007847     -0.009684
      1.05932      8.51382      5.85984        -0.010713     -0.018124      0.003674
      3.47747      6.13385      1.32389        -0.006499     -0.019827      0.006499
      3.73236      8.52910      8.52910         0.021899     -0.015850     -0.015850
      1.36737      6.07421      3.43399         0.022139     -0.173156     -0.022139
      3.71721      5.87111      5.87111         0.021472      0.031550      0.031550
      1.34805      8.28284      1.32540         0.009684     -0.007847      0.019241
      5.87499      1.06900      8.52910         0.015850     -0.021899     -0.015850
      3.47747      1.32389      6.13385        -0.006499      0.006499     -0.019827
      8.54425      3.74205      8.51382        -0.003674      0.010713     -0.018124
      1.36737      3.43399      6.07421         0.022139     -0.022139     -0.173156
      8.53298      1.08416      5.87111        -0.031550     -0.021472      0.031550
      1.34805      1.32540      8.28284         0.009684      0.019241     -0.007847
      5.89026      3.74205      5.85984         0.018124      0.010713      0.003674
      3.47597      3.45332      8.28284        -0.019241     -0.009684     -0.007847
      5.89026      5.85984      3.74205         0.018124      0.003674      0.010713
      8.53298      5.87111      1.08416        -0.031550      0.031550     -0.021472
      5.87499      8.52910      1.06900         0.015850     -0.015850     -0.021899
      8.54425      8.51382      3.74205        -0.003674     -0.018124      0.010713
      8.32988      3.43399      3.43399         0.173156     -0.022139     -0.022139
      8.27024      1.32389      1.32389         0.019827      0.006499      0.006499
      6.12125      1.32540      3.45332         0.007847      0.019241     -0.009684
      6.12125      3.45332      1.32540         0.007847     -0.009684      0.019241
 -----------------------------------------------------------------------------------
    total drift:                               -0.001135      0.001134      0.001134


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.88465831 eV

  energy  without entropy=     -299.88465831  energy(sigma->0) =     -299.88465831
 
 d Force = 0.3221725E-01[ 0.230E-01, 0.415E-01]  d Energy = 0.3119969E-01 0.102E-02
 d Force =-0.2328553E+00[-0.446E+00,-0.199E-01]  d Ewald  =-0.2335200E+00 0.665E-03


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


    POTLOK:  cpu time    0.2872: real time    0.2883


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


  energy of chain is (eV)         0.000000 for this image         0.000000
  tangential force (eV/A)         0.653469
  left and right image   0.425231  0.425013 A
 TANGENT                                        CHAIN-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02138      0.01292      0.01292        -0.013969     -0.008443     -0.008443
     -0.00307     -0.00083     -0.00083         0.002006      0.000541      0.000541
     -0.01292      0.01292     -0.02138         0.008443     -0.008443      0.013969
     -0.01292     -0.02138      0.01292         0.008443      0.013969     -0.008443
      0.00083      0.00307     -0.00083        -0.000541     -0.002006      0.000541
      0.00083     -0.00083      0.00307        -0.000541      0.000541     -0.002006
     -0.54878      0.54878      0.54878         0.358612     -0.358612     -0.358612
     -0.01055     -0.00569     -0.01756         0.006896      0.003719      0.011475
     -0.00236     -0.00357      0.00236         0.001539      0.002334     -0.001539
      0.00840     -0.00840     -0.00976        -0.005487      0.005487      0.006378
      0.00205     -0.00205     -0.00205        -0.001338      0.001338      0.001338
     -0.02684      0.02684      0.03137         0.017538     -0.017538     -0.020497
     -0.00236      0.00236     -0.00357         0.001539     -0.001539      0.002334
      0.00569      0.01055     -0.01756        -0.003719     -0.006896      0.011475
      0.00357      0.00236      0.00236        -0.002334     -0.001539     -0.001539
      0.00840     -0.00976     -0.00840        -0.005487      0.006378      0.005487
      0.00569     -0.01756      0.01055        -0.003719      0.011475     -0.006896
     -0.01055     -0.01756     -0.00569         0.006896      0.011475      0.003719
     -0.02684      0.03137      0.02684         0.017538     -0.020497     -0.017538
      0.01756      0.01055     -0.00569        -0.011475     -0.006896      0.003719
      0.01756     -0.00569      0.01055        -0.011475      0.003719     -0.006896
      0.00976     -0.00840     -0.00840        -0.006378      0.005487      0.005487
     -0.03137      0.02684      0.02684         0.020497     -0.017538     -0.017538
      0.01256      0.13100     -0.01256        -0.008210     -0.085603      0.008210
     -0.00422      0.00422     -0.00351         0.002755     -0.002755      0.002297
      0.02124     -0.02124     -0.02124        -0.013879      0.013879      0.013879
      0.00351      0.00422      0.00422        -0.002297     -0.002755     -0.002755
      0.01256     -0.01256      0.13100        -0.008210      0.008210     -0.085603
     -0.00422     -0.00351      0.00422         0.002755      0.002297     -0.002755
     -0.13100     -0.01256     -0.01256         0.085603      0.008210      0.008210
      0.00364     -0.00364     -0.00364        -0.002378      0.002378      0.002378
     -0.00559      0.00003      0.01550         0.003653     -0.000018     -0.010126
     -0.01679      0.00159      0.00467         0.010973     -0.001039     -0.003053
     -0.00559      0.01550      0.00003         0.003653     -0.010126     -0.000018
     -0.00690     -0.01424      0.00690         0.004509      0.009304     -0.004509
      0.00639     -0.00504     -0.00504        -0.004174      0.003294      0.003294
      0.00046     -0.09032     -0.00046        -0.000301      0.059018      0.000301
      0.00886     -0.00184     -0.00184        -0.005792      0.001205      0.001205
     -0.00467      0.00159      0.01679         0.003053     -0.001039     -0.010973
      0.00504     -0.00639     -0.00504        -0.003294      0.004174      0.003294
     -0.00690      0.00690     -0.01424         0.004509     -0.004509      0.009304
     -0.00003      0.00559      0.01550         0.000018     -0.003653     -0.010126
      0.00046     -0.00046     -0.09032        -0.000301      0.000301      0.059018
      0.00184     -0.00886     -0.00184        -0.001205      0.005792      0.001205
     -0.00467      0.01679      0.00159         0.003053     -0.010973     -0.001039
     -0.01550      0.00559      0.00003         0.010126     -0.003653     -0.000018
     -0.01679      0.00467      0.00159         0.010973     -0.003053     -0.001039
     -0.01550      0.00003      0.00559         0.010126     -0.000018     -0.003653
      0.00184     -0.00184     -0.00886        -0.001205      0.001205      0.005792
      0.00504     -0.00504     -0.00639        -0.003294      0.003294      0.004174
     -0.00003      0.01550      0.00559         0.000018     -0.010126     -0.003653
      0.09032     -0.00046     -0.00046        -0.059018      0.000301      0.000301
      0.01424      0.00690      0.00690        -0.009304     -0.004509     -0.004509
     -0.00159      0.01679      0.00467         0.001039     -0.010973     -0.003053
     -0.00159      0.00467      0.01679         0.001039     -0.003053     -0.010973
 -----------------------------------------------------------------------------------
 CHAIN + TOTAL  (eV/Angst)
 ----------------------------------------------
      0.02207     -0.00351     -0.00351
     -0.01669      0.02500      0.02500
      0.00351     -0.00351     -0.02207
      0.00351     -0.02207     -0.00351
     -0.02500      0.01669      0.02500
     -0.02500      0.02500      0.01669
      0.00058     -0.00058     -0.00058
     -0.01383     -0.02779     -0.00404
     -0.00098     -0.01305      0.00098
      0.01660     -0.01660     -0.02338
      0.01787     -0.01787     -0.01787
     -0.00699      0.00699     -0.06404
     -0.00098      0.00098     -0.01305
      0.02779      0.01383     -0.00404
      0.01305      0.00098      0.00098
      0.01660     -0.02338     -0.01660
      0.02779     -0.00404      0.01383
     -0.01383     -0.00404     -0.02779
     -0.00699     -0.06404      0.00699
      0.00404      0.01383     -0.02779
      0.00404     -0.02779      0.01383
      0.02338     -0.01660     -0.01660
      0.06404      0.00699      0.00699
     -0.02521     -0.07460      0.02521
      0.00580     -0.00580     -0.01471
      0.00652     -0.00652     -0.00652
      0.01471     -0.00580     -0.00580
     -0.02521      0.02521     -0.07460
      0.00580     -0.01471     -0.00580
      0.07460      0.02521      0.02521
      0.00772     -0.00772     -0.00772
     -0.00706      0.00366     -0.02825
     -0.00827     -0.00889     -0.01274
     -0.00706     -0.02825      0.00366
     -0.00199     -0.01052      0.00199
      0.01772     -0.01256     -0.01256
      0.02184     -0.11414     -0.02184
      0.01568      0.03276      0.03276
      0.01274     -0.00889      0.00827
      0.01256     -0.01772     -0.01256
     -0.00199      0.00199     -0.01052
     -0.00366      0.00706     -0.02825
      0.02184     -0.02184     -0.11414
     -0.03276     -0.01568      0.03276
      0.01274      0.00827     -0.00889
      0.02825      0.00706      0.00366
     -0.00827     -0.01274     -0.00889
      0.02825      0.00366      0.00706
     -0.03276      0.03276     -0.01568
      0.01256     -0.01256     -0.01772
     -0.00366     -0.02825      0.00706
      0.11414     -0.02184     -0.02184
      0.01052      0.00199      0.00199
      0.00889      0.00827     -0.01274
      0.00889     -0.01274      0.00827
 ----------------------------------------------
 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    0.0804: real time    0.0835
    FEWALD:  cpu time    0.0018: real time    0.0018

 real space projection operators:
  total allocation   :      16168.42 KBytes
  max/ min on nodes  :       1377.55       1316.91

    ORTHCH:  cpu time    1.8999: real time    1.9119
     LOOP+:  cpu time  351.8179: real time  353.7806


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


    POTLOK:  cpu time    0.3320: real time    0.3374
    SETDIJ:  cpu time    0.0281: real time    0.0282
     EDDAV:  cpu time   25.5690: real time   25.7104
 BZINTS: Fermi energy:  6.963345;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.483243
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6780: real time    0.6811
    MIXING:  cpu time    0.0054: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time   26.6156: real time   26.7657

 eigenvalue-minimisations  :  7608
 total energy-change (2. order) : 0.4044928E-01  (-0.1559154E+00)
 number of electron     452.9999961 magnetization       0.0145809
 augmentation part      131.9921199 magnetization       0.0066972

 Broyden mixing:
  rms(total) = 0.69136E-01    rms(broyden)= 0.68829E-01
  rms(prec ) = 0.75829E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.13881861
  -Hartree energ DENC   =    -22803.23603900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.37143146
  PAW double counting   =     63229.34385122   -66073.05057760
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.14003382
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.84420428 eV

  energy without entropy =     -299.84420428  energy(sigma->0) =     -299.84420428


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




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


    POTLOK:  cpu time    0.2641: real time    0.2653
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time   20.0150: real time   20.1260
 BZINTS: Fermi energy:  6.964114;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.492061
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6735: real time    0.6763
    MIXING:  cpu time    0.0058: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time   20.9870: real time   21.1021

 eigenvalue-minimisations  :  5680
 total energy-change (2. order) :-0.5775356E-01  (-0.5343774E-01)
 number of electron     452.9999961 magnetization       0.0145380
 augmentation part      132.0105975 magnetization       0.0101028

 Broyden mixing:
  rms(total) = 0.10712E+00    rms(broyden)= 0.10706E+00
  rms(prec ) = 0.15558E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3504
  0.3504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.13881861
  -Hartree energ DENC   =    -22802.90732287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.36384025
  PAW double counting   =     63237.55666015   -66081.20870306
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.57359576
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.90195785 eV

  energy without entropy =     -299.90195785  energy(sigma->0) =     -299.90195785


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




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


    POTLOK:  cpu time    0.2734: real time    0.2751
    SETDIJ:  cpu time    0.0289: real time    0.0290
     EDDAV:  cpu time   21.2563: real time   21.3725
 BZINTS: Fermi energy:  6.959426;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.472942
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7092: real time    0.7126
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time   22.2786: real time   22.4000

 eigenvalue-minimisations  :  6104
 total energy-change (2. order) : 0.7317130E-02  (-0.9519995E-02)
 number of electron     452.9999961 magnetization       0.0147634
 augmentation part      131.9953316 magnetization       0.0089102

 Broyden mixing:
  rms(total) = 0.11885E+00    rms(broyden)= 0.11871E+00
  rms(prec ) = 0.17142E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4221
  0.7216  0.1226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.13881861
  -Hartree energ DENC   =    -22803.23130174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.37232171
  PAW double counting   =     63237.94001305   -66081.65553374
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.18730345
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.89464072 eV

  energy without entropy =     -299.89464072  energy(sigma->0) =     -299.89464072


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




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


    POTLOK:  cpu time    0.3027: real time    0.3043
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time   20.8457: real time   20.9596
 BZINTS: Fermi energy:  6.966432;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.487605
       DOS:  cpu time    0.0028: real time    0.0029
    CHARGE:  cpu time    0.7136: real time    0.7174
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time   21.8979: real time   22.0175

 eigenvalue-minimisations  :  6056
 total energy-change (2. order) :-0.4529077E-02  (-0.3356729E-02)
 number of electron     452.9999961 magnetization       0.0147297
 augmentation part      131.9862594 magnetization       0.0102245

 Broyden mixing:
  rms(total) = 0.71923E-01    rms(broyden)= 0.71823E-01
  rms(prec ) = 0.10350E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3439
  0.7392  0.1790  0.1136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.13881861
  -Hartree energ DENC   =    -22803.47983154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.38017297
  PAW double counting   =     63236.71625215   -66080.48081523
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.90211160
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.89916979 eV

  energy without entropy =     -299.89916979  energy(sigma->0) =     -299.89916979


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




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


    POTLOK:  cpu time    0.3191: real time    0.3211
    SETDIJ:  cpu time    0.0274: real time    0.0275
     EDDAV:  cpu time   20.8873: real time   21.0014
 BZINTS: Fermi energy:  6.963849;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.485686
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7113: real time    0.7152
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time   21.9560: real time   22.0762

 eigenvalue-minimisations  :  6064
 total energy-change (2. order) : 0.4191921E-02  (-0.1165766E-02)
 number of electron     452.9999961 magnetization       0.0142648
 augmentation part      131.9894230 magnetization       0.0099210

 Broyden mixing:
  rms(total) = 0.24325E-01    rms(broyden)= 0.24257E-01
  rms(prec ) = 0.30039E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4533
  0.7733  0.7733  0.1604  0.1062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.13881861
  -Hartree energ DENC   =    -22803.37159776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.37702533
  PAW double counting   =     63235.97990093   -66079.72644182
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.02102801
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.89497787 eV

  energy without entropy =     -299.89497787  energy(sigma->0) =     -299.89497787


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




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


    POTLOK:  cpu time    0.3163: real time    0.3185
    SETDIJ:  cpu time    0.0275: real time    0.0276
     EDDAV:  cpu time   21.4249: real time   21.5411
 BZINTS: Fermi energy:  6.962349;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.486368
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7101: real time    0.7139
    MIXING:  cpu time    0.0082: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time   22.4900: real time   22.6125

 eigenvalue-minimisations  :  6256
 total energy-change (2. order) :-0.8981798E-03  (-0.1791515E-03)
 number of electron     452.9999961 magnetization       0.0133530
 augmentation part      132.0036840 magnetization       0.0089079

 Broyden mixing:
  rms(total) = 0.28560E-01    rms(broyden)= 0.28550E-01
  rms(prec ) = 0.38535E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5253
  1.0818  1.0818  0.2043  0.1522  0.1061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.13881861
  -Hartree energ DENC   =    -22803.00021595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.36629425
  PAW double counting   =     63233.70857023   -66077.38265856
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.45502948
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.89587605 eV

  energy without entropy =     -299.89587605  energy(sigma->0) =     -299.89587605


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




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


    POTLOK:  cpu time    0.3299: real time    0.3320
    SETDIJ:  cpu time    0.0274: real time    0.0276
     EDDAV:  cpu time   22.7241: real time   22.8451
 BZINTS: Fermi energy:  6.962667;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.486935
       DOS:  cpu time    0.0030: real time    0.0031
    CHARGE:  cpu time    0.7116: real time    0.7154
    MIXING:  cpu time    0.0089: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time   23.8050: real time   23.9322

 eigenvalue-minimisations  :  6688
 total energy-change (2. order) : 0.1030921E-03  (-0.1221399E-03)
 number of electron     452.9999961 magnetization       0.0126993
 augmentation part      132.0100511 magnetization       0.0074586

 Broyden mixing:
  rms(total) = 0.14883E-01    rms(broyden)= 0.14865E-01
  rms(prec ) = 0.18276E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5159
  1.1365  1.1365  0.3774  0.1060  0.1479  0.1912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.13881861
  -Hartree energ DENC   =    -22802.89188178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.36316493
  PAW double counting   =     63230.79321214   -66074.43291420
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.59451750
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.89577296 eV

  energy without entropy =     -299.89577296  energy(sigma->0) =     -299.89577296


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




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


    POTLOK:  cpu time    0.3226: real time    0.3250
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   22.5813: real time   22.7112
 BZINTS: Fermi energy:  6.964471;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.486296
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6849: real time    0.6883
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time   23.6269: real time   23.7629

 eigenvalue-minimisations  :  6664
 total energy-change (2. order) : 0.4757402E-03  (-0.3793508E-04)
 number of electron     452.9999961 magnetization       0.0129892
 augmentation part      131.9859370 magnetization       0.0052963

 Broyden mixing:
  rms(total) = 0.12423E-01    rms(broyden)= 0.12417E-01
  rms(prec ) = 0.15540E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5104
  1.1364  1.1364  0.4248  0.4248  0.1060  0.1940  0.1500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.13881861
  -Hartree energ DENC   =    -22803.53825908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.38136271
  PAW double counting   =     63230.95719688   -66074.70641053
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.85635066
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.89529722 eV

  energy without entropy =     -299.89529722  energy(sigma->0) =     -299.89529722


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




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


    POTLOK:  cpu time    0.2768: real time    0.2784
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time   21.3447: real time   21.4661
 BZINTS: Fermi energy:  6.963508;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.485954
       DOS:  cpu time    0.0029: real time    0.0030
    CHARGE:  cpu time    0.6850: real time    0.6885
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time   22.3425: real time   22.4691

 eigenvalue-minimisations  :  6248
 total energy-change (2. order) : 0.1028929E-03  (-0.2228170E-04)
 number of electron     452.9999961 magnetization       0.0145882
 augmentation part      131.9966983 magnetization       0.0045202

 Broyden mixing:
  rms(total) = 0.10553E-01    rms(broyden)= 0.10549E-01
  rms(prec ) = 0.12900E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5561
  1.0781  1.0781  0.7997  0.7997  0.1060  0.1492  0.1914  0.2462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.13881861
  -Hartree energ DENC   =    -22803.23180476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.37251171
  PAW double counting   =     63230.51193506   -66074.20643100
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.20856879
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.89519433 eV

  energy without entropy =     -299.89519433  energy(sigma->0) =     -299.89519433


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




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


    POTLOK:  cpu time    0.2921: real time    0.2939
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time   18.2018: real time   18.3037
 BZINTS: Fermi energy:  6.962708;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.485570
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6882: real time    0.6911
    MIXING:  cpu time    0.0079: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time   19.2192: real time   19.3261

 eigenvalue-minimisations  :  5496
 total energy-change (2. order) : 0.1918707E-03  (-0.1367042E-04)
 number of electron     452.9999961 magnetization       0.0190298
 augmentation part      132.0057899 magnetization       0.0059327

 Broyden mixing:
  rms(total) = 0.92871E-02    rms(broyden)= 0.92833E-02
  rms(prec ) = 0.11062E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5872
  1.1064  1.1064  1.0374  1.0374  0.3421  0.1060  0.1494  0.1918  0.2083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.13881861
  -Hartree energ DENC   =    -22802.99623439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.36597497
  PAW double counting   =     63229.92656531   -66073.57958356
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.47888825
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.89500246 eV

  energy without entropy =     -299.89500246  energy(sigma->0) =     -299.89500246


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2941: real time    0.2960
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time   16.7042: real time   16.8041
 BZINTS: Fermi energy:  6.963568;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.485339
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6783: real time    0.6817
    MIXING:  cpu time    0.0088: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time   17.7151: real time   17.8205

 eigenvalue-minimisations  :  5384
 total energy-change (2. order) : 0.1537574E-03  (-0.1458462E-04)
 number of electron     452.9999961 magnetization       0.0215646
 augmentation part      131.9955580 magnetization       0.0033429

 Broyden mixing:
  rms(total) = 0.78922E-02    rms(broyden)= 0.78843E-02
  rms(prec ) = 0.83927E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5347
  1.1054  1.1054  1.0276  1.0276  0.3438  0.1060  0.1494  0.1916  0.2081  0.0821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.13881861
  -Hartree energ DENC   =    -22803.28501247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.37444252
  PAW double counting   =     63229.82970384   -66073.53396456
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.14718148
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.89484870 eV

  energy without entropy =     -299.89484870  energy(sigma->0) =     -299.89484870


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2899: real time    0.2916
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time   11.2539: real time   11.3181
 BZINTS: Fermi energy:  6.963531;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.485317
       DOS:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time   11.5731: real time   11.6391

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) : 0.2885899E-05  (-0.3120001E-05)
 number of electron     452.9999961 magnetization       0.0215646
 augmentation part      131.9955580 magnetization       0.0033429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29628.13881861
  -Hartree energ DENC   =    -22803.27282303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.37407441
  PAW double counting   =     63229.88740195   -66073.59055601
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.16010658
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.89484581 eV

  energy without entropy =     -299.89484581  energy(sigma->0) =     -299.89484581


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




 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 -74.4655       2 -74.4123       3 -74.4655       4 -74.4655       5 -74.4123
       6 -74.4123       7 -74.4117       8 -66.6249       9 -66.5880      10 -66.6063
      11 -66.5905      12 -66.4456      13 -66.5880      14 -66.6249      15 -66.5880
      16 -66.6063      17 -66.6249      18 -66.6249      19 -66.4456      20 -66.6249
      21 -66.6249      22 -66.6063      23 -66.4456      24 -85.4016      25 -85.6253
      26 -85.1121      27 -85.6253      28 -85.4016      29 -85.6253      30 -85.4016
      31 -85.0979      32 -85.4607      33 -85.5361      34 -85.4607      35 -85.5166
      36 -85.6044      37 -85.2107      38 -85.4700      39 -85.5361      40 -85.6044
      41 -85.5166      42 -85.4607      43 -85.2107      44 -85.4700      45 -85.5361
      46 -85.4607      47 -85.5361      48 -85.4607      49 -85.4700      50 -85.6044
      51 -85.4607      52 -85.2107      53 -85.5166      54 -85.5361      55 -85.5361
 
 
 
 E-fermi :   6.9635     XC(G=0): -10.6626     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6834      1.00000
      2     -51.6829      1.00000
      3     -51.6829      1.00000
      4     -51.6815      1.00000
      5     -51.6815      1.00000
      6     -51.6811      1.00000
      7     -51.6511      1.00000
      8     -51.6509      1.00000
      9     -51.6509      1.00000
     10     -51.6491      1.00000
     11     -51.6491      1.00000
     12     -51.6491      1.00000
     13     -51.6489      1.00000
     14     -51.6455      1.00000
     15     -51.6455      1.00000
     16     -51.6416      1.00000
     17     -51.6416      1.00000
     18     -51.6404      1.00000
     19     -51.6380      1.00000
     20     -51.6343      1.00000
     21     -51.6343      1.00000
     22     -51.6286      1.00000
     23     -51.6282      1.00000
     24     -51.6282      1.00000
     25     -51.6274      1.00000
     26     -51.6274      1.00000
     27     -51.6270      1.00000
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    318      14.4181      0.00000
    319      14.5376      0.00000
    320      14.5826      0.00000
    321      14.7464      0.00000
    322      14.7627      0.00000
    323      14.9385      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6834      1.00000
      2     -51.6830      1.00000
      3     -51.6829      1.00000
      4     -51.6815      1.00000
      5     -51.6815      1.00000
      6     -51.6811      1.00000
      7     -51.6511      1.00000
      8     -51.6509      1.00000
      9     -51.6509      1.00000
     10     -51.6491      1.00000
     11     -51.6491      1.00000
     12     -51.6491      1.00000
     13     -51.6489      1.00000
     14     -51.6455      1.00000
     15     -51.6455      1.00000
     16     -51.6416      1.00000
     17     -51.6416      1.00000
     18     -51.6404      1.00000
     19     -51.6380      1.00000
     20     -51.6343      1.00000
     21     -51.6343      1.00000
     22     -51.6286      1.00000
     23     -51.6283      1.00000
     24     -51.6282      1.00000
     25     -51.6274      1.00000
     26     -51.6274      1.00000
     27     -51.6270      1.00000
     28     -51.6204      1.00000
     29     -51.6204      1.00000
     30     -51.6190      1.00000
     31     -51.6105      1.00000
     32     -51.6105      1.00000
     33     -51.6030      1.00000
     34     -51.6018      1.00000
     35     -51.6018      1.00000
     36     -51.5976      1.00000
     37     -51.5781      1.00000
     38     -51.5776      1.00000
     39     -51.5776      1.00000
     40     -51.5215      1.00000
     41     -51.5215      1.00000
     42     -51.5215      1.00000
     43     -51.5134      1.00000
     44     -51.5134      1.00000
     45     -51.5134      1.00000
     46     -51.3676      1.00000
     47     -51.3676      1.00000
     48     -51.3676      1.00000
     49      -8.3845      1.00000
     50      -8.2903      1.00000
     51      -8.2871      1.00000
     52      -8.2672      1.00000
     53      -7.5383      1.00000
     54      -7.5199      1.00000
     55      -7.4835      1.00000
     56      -7.4706      1.00000
     57      -7.0949      1.00000
     58      -7.0912      1.00000
     59      -7.0426      1.00000
     60      -6.9331      1.00000
     61      -6.6363      1.00000
     62      -6.6319      1.00000
     63      -6.6127      1.00000
     64      -6.6068      1.00000
     65      -6.5666      1.00000
     66      -6.5612      1.00000
     67      -6.5109      1.00000
     68      -6.4784      1.00000
     69      -6.4701      1.00000
     70      -6.4082      1.00000
     71      -6.3908      1.00000
     72      -6.3580      1.00000
     73      -6.3539      1.00000
     74      -6.2649      1.00000
     75      -6.2473      1.00000
     76      -6.0502      1.00000
     77      -6.0352      1.00000
     78      -6.0289      1.00000
     79      -5.9084      1.00000
     80      -5.8853      1.00000
     81      -0.8160      1.00000
     82      -0.7107      1.00000
     83      -0.6822      1.00000
     84      -0.4810      1.00000
     85      -0.3033      1.00000
     86      -0.2817      1.00000
     87      -0.2371      1.00000
     88       0.2079      1.00000
     89       0.3041      1.00000
     90       0.3445      1.00000
     91       0.3819      1.00000
     92       0.5260      1.00000
     93       0.6146      1.00000
     94       0.6917      1.00000
     95       0.6997      1.00000
     96       0.7262      1.00000
     97       0.8148      1.00000
     98       0.8739      1.00000
     99       0.9454      1.00000
    100       0.9470      1.00000
    101       1.0843      1.00000
    102       1.1197      1.00000
    103       1.1440      1.00000
    104       1.1822      1.00000
    105       1.2051      1.00000
    106       1.2344      1.00000
    107       1.2457      1.00000
    108       1.2618      1.00000
    109       1.3196      1.00000
    110       1.3817      1.00000
    111       1.5190      1.00000
    112       1.5944      1.00000
    113       1.8737      1.00000
    114       1.9168      1.00000
    115       1.9734      1.00000
    116       1.9811      1.00000
    117       2.0262      1.00000
    118       2.0402      1.00000
    119       2.1328      1.00000
    120       2.1713      1.00000
    121       2.2825      1.00000
    122       2.3212      1.00000
    123       2.3826      1.00000
    124       2.4362      1.00000
    125       2.4836      1.00000
    126       2.5324      1.00000
    127       2.5673      1.00000
    128       2.6104      1.00000
    129       2.6383      1.00000
    130       2.6759      1.00000
    131       2.6858      1.00000
    132       2.6993      1.00000
    133       2.7001      1.00000
    134       2.7202      1.00000
    135       2.7267      1.00000
    136       2.7284      1.00000
    137       2.7586      1.00000
    138       2.7702      1.00000
    139       2.8036      1.00000
    140       2.8202      1.00000
    141       2.8613      1.00000
    142       2.8638      1.00000
    143       2.8749      1.00000
    144       2.9217      1.00000
    145       2.9532      1.00000
    146       3.0162      1.00000
    147       3.0462      1.00000
    148       3.0643      1.00000
    149       3.1512      1.00000
    150       3.1580      1.00000
    151       3.2151      1.00000
    152       3.3034      1.00000
    153       3.3250      1.00000
    154       3.3903      1.00000
    155       3.4196      1.00000
    156       3.5249      1.00000
    157       3.7367      1.00000
    158       3.8147      1.00000
    159       3.8837      1.00000
    160       3.9414      1.00000
    161       3.9814      1.00000
    162       3.9866      1.00000
    163       4.0878      1.00000
    164       4.1213      1.00000
    165       4.1325      1.00000
    166       4.1389      1.00000
    167       4.1917      1.00000
    168       4.2050      1.00000
    169       4.2591      1.00000
    170       4.3526      1.00000
    171       4.4016      1.00000
    172       4.4052      1.00000
    173       4.8556      1.00000
    174       4.8860      1.00000
    175       4.9199      1.00000
    176       4.9596      1.00000
    177       5.1788      1.00000
    178       5.2135      1.00000
    179       5.2294      1.00000
    180       5.2431      1.00000
    181       5.2678      1.00000
    182       5.3225      1.00000
    183       5.3647      1.00000
    184       5.4086      1.00000
    185       5.4255      1.00000
    186       5.4477      1.00000
    187       5.4679      1.00000
    188       5.4737      1.00000
    189       5.5558      1.00000
    190       5.5599      1.00000
    191       5.5793      1.00000
    192       5.5897      1.00000
    193       5.5912      1.00000
    194       5.6156      1.00000
    195       5.6297      1.00000
    196       5.6331      1.00000
    197       5.6353      1.00000
    198       5.6558      1.00000
    199       5.6564      1.00000
    200       5.6613      1.00000
    201       5.6704      1.00000
    202       5.6717      1.00000
    203       5.6989      1.00000
    204       5.7047      1.00000
    205       5.7186      1.00000
    206       5.7226      1.00000
    207       5.7389      1.00000
    208       5.7445      1.00000
    209       5.8269      1.00000
    210       5.8432      1.00000
    211       5.8652      1.00000
    212       5.9066      1.00000
    213       5.9131      1.00000
    214       5.9356      1.00000
    215       5.9488      1.00000
    216       5.9503      1.00000
    217       5.9726      1.00000
    218       5.9962      1.00000
    219       6.0150      1.00000
    220       6.0386      1.00000
    221       6.2060      1.00000
    222       6.2245      1.00000
    223       6.3000      1.00000
    224       6.3325      1.00000
    225       7.0462      0.55968
    226       7.1206      0.18429
    227       7.1675      0.06358
    228       7.1876     -0.04740
    229       7.2437     -0.02137
    230       7.2768     -0.01511
    231       7.3171     -0.01924
    232       7.3332     -0.01360
    233       7.3790     -0.01220
    234       7.4097     -0.00000
    235       7.4547      0.00000
    236       7.4793      0.00000
    237       7.5526      0.00000
    238       7.6008      0.00000
    239       7.6133      0.00000
    240       7.6165      0.00000
    241       7.6381      0.00000
    242       7.6746      0.00000
    243       7.6971      0.00000
    244       7.7020      0.00000
    245       7.7104      0.00000
    246       7.7462      0.00000
    247       7.7539      0.00000
    248       7.8072      0.00000
    249       7.8543      0.00000
    250       7.8548      0.00000
    251       7.8750      0.00000
    252       7.9289      0.00000
    253       8.0719      0.00000
    254       8.1648      0.00000
    255       8.1797      0.00000
    256       8.2431      0.00000
    257       9.6457      0.00000
    258       9.9579      0.00000
    259      10.0650      0.00000
    260      10.0791      0.00000
    261      10.3442      0.00000
    262      10.3973      0.00000
    263      10.5017      0.00000
    264      10.5282      0.00000
    265      10.6733      0.00000
    266      10.7119      0.00000
    267      10.7271      0.00000
    268      10.8680      0.00000
    269      10.9601      0.00000
    270      10.9653      0.00000
    271      11.1180      0.00000
    272      11.1548      0.00000
    273      11.4062      0.00000
    274      11.6584      0.00000
    275      11.7037      0.00000
    276      11.8182      0.00000
    277      11.9471      0.00000
    278      11.9979      0.00000
    279      12.0696      0.00000
    280      12.1902      0.00000
    281      12.2901      0.00000
    282      12.4167      0.00000
    283      12.5831      0.00000
    284      12.5922      0.00000
    285      12.6889      0.00000
    286      12.8024      0.00000
    287      12.8064      0.00000
    288      12.8445      0.00000
    289      12.8597      0.00000
    290      12.9552      0.00000
    291      13.0103      0.00000
    292      13.0803      0.00000
    293      13.2128      0.00000
    294      13.2415      0.00000
    295      13.2531      0.00000
    296      13.3315      0.00000
    297      13.3337      0.00000
    298      13.3753      0.00000
    299      13.3768      0.00000
    300      13.4305      0.00000
    301      13.4531      0.00000
    302      13.5357      0.00000
    303      13.5360      0.00000
    304      13.5846      0.00000
    305      13.6689      0.00000
    306      13.7331      0.00000
    307      13.7493      0.00000
    308      13.7570      0.00000
    309      13.8371      0.00000
    310      13.8992      0.00000
    311      14.0122      0.00000
    312      14.0827      0.00000
    313      14.2810      0.00000
    314      14.2837      0.00000
    315      14.3732      0.00000
    316      14.5226      0.00000
    317      14.6242      0.00000
    318      14.6552      0.00000
    319      14.7209      0.00000
    320      14.8967      0.00000
    321      14.8981      0.00000
    322      14.9610      0.00000
    323      15.1004      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6834      1.00000
      2     -51.6830      1.00000
      3     -51.6830      1.00000
      4     -51.6815      1.00000
      5     -51.6815      1.00000
      6     -51.6811      1.00000
      7     -51.6511      1.00000
      8     -51.6509      1.00000
      9     -51.6509      1.00000
     10     -51.6491      1.00000
     11     -51.6491      1.00000
     12     -51.6491      1.00000
     13     -51.6489      1.00000
     14     -51.6455      1.00000
     15     -51.6455      1.00000
     16     -51.6416      1.00000
     17     -51.6416      1.00000
     18     -51.6404      1.00000
     19     -51.6380      1.00000
     20     -51.6343      1.00000
     21     -51.6343      1.00000
     22     -51.6286      1.00000
     23     -51.6282      1.00000
     24     -51.6282      1.00000
     25     -51.6274      1.00000
     26     -51.6274      1.00000
     27     -51.6270      1.00000
     28     -51.6204      1.00000
     29     -51.6204      1.00000
     30     -51.6190      1.00000
     31     -51.6105      1.00000
     32     -51.6105      1.00000
     33     -51.6030      1.00000
     34     -51.6018      1.00000
     35     -51.6018      1.00000
     36     -51.5976      1.00000
     37     -51.5781      1.00000
     38     -51.5776      1.00000
     39     -51.5776      1.00000
     40     -51.5215      1.00000
     41     -51.5215      1.00000
     42     -51.5215      1.00000
     43     -51.5134      1.00000
     44     -51.5134      1.00000
     45     -51.5134      1.00000
     46     -51.3676      1.00000
     47     -51.3676      1.00000
     48     -51.3676      1.00000
     49      -8.2875      1.00000
     50      -8.2793      1.00000
     51      -8.2097      1.00000
     52      -8.2097      1.00000
     53      -7.7783      1.00000
     54      -7.7783      1.00000
     55      -7.7050      1.00000
     56      -7.6013      1.00000
     57      -6.8125      1.00000
     58      -6.8019      1.00000
     59      -6.8019      1.00000
     60      -6.7656      1.00000
     61      -6.6184      1.00000
     62      -6.6184      1.00000
     63      -6.5724      1.00000
     64      -6.5724      1.00000
     65      -6.5589      1.00000
     66      -6.5589      1.00000
     67      -6.5296      1.00000
     68      -6.4712      1.00000
     69      -6.4712      1.00000
     70      -6.4664      1.00000
     71      -6.4132      1.00000
     72      -6.4132      1.00000
     73      -6.3748      1.00000
     74      -6.3559      1.00000
     75      -6.3559      1.00000
     76      -6.0874      1.00000
     77      -6.0459      1.00000
     78      -6.0459      1.00000
     79      -5.9404      1.00000
     80      -5.9096      1.00000
     81      -0.7656      1.00000
     82      -0.6176      1.00000
     83      -0.6176      1.00000
     84      -0.5007      1.00000
     85      -0.3833      1.00000
     86      -0.3833      1.00000
     87      -0.0935      1.00000
     88       0.2570      1.00000
     89       0.3449      1.00000
     90       0.3449      1.00000
     91       0.4870      1.00000
     92       0.4870      1.00000
     93       0.4968      1.00000
     94       0.5232      1.00000
     95       0.5374      1.00000
     96       0.5374      1.00000
     97       0.8212      1.00000
     98       0.9450      1.00000
     99       0.9450      1.00000
    100       1.0002      1.00000
    101       1.0542      1.00000
    102       1.0542      1.00000
    103       1.1153      1.00000
    104       1.1153      1.00000
    105       1.1398      1.00000
    106       1.1398      1.00000
    107       1.3916      1.00000
    108       1.4585      1.00000
    109       1.7219      1.00000
    110       1.7219      1.00000
    111       1.8144      1.00000
    112       1.8144      1.00000
    113       1.8159      1.00000
    114       1.8225      1.00000
    115       1.9325      1.00000
    116       1.9664      1.00000
    117       1.9664      1.00000
    118       1.9991      1.00000
    119       1.9991      1.00000
    120       2.0105      1.00000
    121       2.2946      1.00000
    122       2.3594      1.00000
    123       2.3594      1.00000
    124       2.3904      1.00000
    125       2.3904      1.00000
    126       2.4601      1.00000
    127       2.5160      1.00000
    128       2.5160      1.00000
    129       2.5251      1.00000
    130       2.5389      1.00000
    131       2.5389      1.00000
    132       2.5773      1.00000
    133       2.5961      1.00000
    134       2.5961      1.00000
    135       2.6146      1.00000
    136       2.6146      1.00000
    137       2.6225      1.00000
    138       2.7870      1.00000
    139       2.7942      1.00000
    140       2.7942      1.00000
    141       2.8319      1.00000
    142       2.8433      1.00000
    143       2.8771      1.00000
    144       2.8771      1.00000
    145       2.9344      1.00000
    146       2.9344      1.00000
    147       3.0567      1.00000
    148       3.0567      1.00000
    149       3.0846      1.00000
    150       3.1032      1.00000
    151       3.1334      1.00000
    152       3.1334      1.00000
    153       3.3746      1.00000
    154       3.3746      1.00000
    155       3.4108      1.00000
    156       3.6440      1.00000
    157       3.7357      1.00000
    158       3.7383      1.00000
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    160       3.8227      1.00000
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    162       4.0443      1.00000
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    164       4.2965      1.00000
    165       4.4468      1.00000
    166       4.5143      1.00000
    167       4.5711      1.00000
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    169       4.8428      1.00000
    170       4.8827      1.00000
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    172       4.9123      1.00000
    173       4.9869      1.00000
    174       4.9869      1.00000
    175       4.9940      1.00000
    176       4.9940      1.00000
    177       5.1476      1.00000
    178       5.1622      1.00000
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    180       5.2039      1.00000
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    182       5.2089      1.00000
    183       5.2337      1.00000
    184       5.2337      1.00000
    185       5.3333      1.00000
    186       5.3333      1.00000
    187       5.3727      1.00000
    188       5.4131      1.00000
    189       5.5115      1.00000
    190       5.5115      1.00000
    191       5.5244      1.00000
    192       5.5296      1.00000
    193       5.5741      1.00000
    194       5.5741      1.00000
    195       5.6085      1.00000
    196       5.6154      1.00000
    197       5.6154      1.00000
    198       5.6291      1.00000
    199       5.6342      1.00000
    200       5.6342      1.00000
    201       5.6709      1.00000
    202       5.6730      1.00000
    203       5.6730      1.00000
    204       5.6963      1.00000
    205       5.7668      1.00000
    206       5.7668      1.00000
    207       5.7936      1.00000
    208       5.7936      1.00000
    209       5.8028      1.00000
    210       5.8532      1.00000
    211       5.9024      1.00000
    212       5.9024      1.00000
    213       5.9095      1.00000
    214       5.9305      1.00000
    215       5.9305      1.00000
    216       5.9643      1.00000
    217       5.9643      1.00000
    218       5.9771      1.00000
    219       6.0065      1.00000
    220       6.0065      1.00000
    221       6.0291      1.00000
    222       6.0291      1.00000
    223       6.0502      1.00000
    224       6.1038      1.00000
    225       7.1084      0.32733
    226       7.1084      0.16293
    227       7.1234      0.10033
    228       7.1234      0.04132
    229       7.1624      0.02094
    230       7.2865     -0.01763
    231       7.3226     -0.02184
    232       7.4197     -0.02456
    233       7.4197     -0.01794
    234       7.4626     -0.00000
    235       7.4626      0.00000
    236       7.5244      0.00000
    237       7.5244      0.00000
    238       7.5552      0.00000
    239       7.6002      0.00000
    240       7.6002      0.00000
    241       7.6191      0.00000
    242       7.7106      0.00000
    243       7.7106      0.00000
    244       7.7533      0.00000
    245       7.8590      0.00000
    246       7.8590      0.00000
    247       7.8772      0.00000
    248       7.9890      0.00000
    249       8.1309      0.00000
    250       8.1309      0.00000
    251       8.1385      0.00000
    252       8.2251      0.00000
    253       8.2357      0.00000
    254       8.2357      0.00000
    255       8.3146      0.00000
    256       8.3146      0.00000
    257       9.0206      0.00000
    258       9.6289      0.00000
    259       9.6289      0.00000
    260       9.8983      0.00000
    261       9.9640      0.00000
    262      10.2307      0.00000
    263      10.2307      0.00000
    264      10.2837      0.00000
    265      10.3237      0.00000
    266      10.3237      0.00000
    267      10.4450      0.00000
    268      10.8582      0.00000
    269      10.8582      0.00000
    270      10.9512      0.00000
    271      10.9512      0.00000
    272      11.1596      0.00000
    273      11.2927      0.00000
    274      11.2927      0.00000
    275      11.6669      0.00000
    276      11.6716      0.00000
    277      11.6716      0.00000
    278      11.7526      0.00000
    279      11.8236      0.00000
    280      11.9800      0.00000
    281      12.0906      0.00000
    282      12.0906      0.00000
    283      12.0991      0.00000
    284      12.0991      0.00000
    285      12.3771      0.00000
    286      12.4056      0.00000
    287      12.6418      0.00000
    288      12.6418      0.00000
    289      12.8277      0.00000
    290      12.8277      0.00000
    291      12.9579      0.00000
    292      13.3077      0.00000
    293      13.3077      0.00000
    294      13.4563      0.00000
    295      13.4735      0.00000
    296      13.4735      0.00000
    297      13.4814      0.00000
    298      13.5418      0.00000
    299      13.6526      0.00000
    300      13.6775      0.00000
    301      13.6775      0.00000
    302      13.7436      0.00000
    303      13.7436      0.00000
    304      13.8387      0.00000
    305      13.8387      0.00000
    306      14.1187      0.00000
    307      14.2428      0.00000
    308      14.5047      0.00000
    309      14.5047      0.00000
    310      14.5909      0.00000
    311      14.5909      0.00000
    312      14.6416      0.00000
    313      14.6858      0.00000
    314      14.6858      0.00000
    315      14.7868      0.00000
    316      14.7868      0.00000
    317      14.8261      0.00000
    318      14.8855      0.00000
    319      15.0156      0.00000
    320      15.0156      0.00000
    321      15.0399      0.00000
    322      15.1157      0.00000
    323      15.1995      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6824      1.00000
      2     -51.6819      1.00000
      3     -51.6819      1.00000
      4     -51.6805      1.00000
      5     -51.6805      1.00000
      6     -51.6801      1.00000
      7     -51.6520      1.00000
      8     -51.6493      1.00000
      9     -51.6490      1.00000
     10     -51.6490      1.00000
     11     -51.6488      1.00000
     12     -51.6488      1.00000
     13     -51.6473      1.00000
     14     -51.6473      1.00000
     15     -51.6471      1.00000
     16     -51.6461      1.00000
     17     -51.6461      1.00000
     18     -51.6453      1.00000
     19     -51.6414      1.00000
     20     -51.6378      1.00000
     21     -51.6378      1.00000
     22     -51.6275      1.00000
     23     -51.6271      1.00000
     24     -51.6271      1.00000
     25     -51.6264      1.00000
     26     -51.6264      1.00000
     27     -51.6259      1.00000
     28     -51.6258      1.00000
     29     -51.6258      1.00000
     30     -51.6245      1.00000
     31     -51.6209      1.00000
     32     -51.6209      1.00000
     33     -51.6086      1.00000
     34     -51.6054      1.00000
     35     -51.6054      1.00000
     36     -51.6053      1.00000
     37     -51.5825      1.00000
     38     -51.5818      1.00000
     39     -51.5818      1.00000
     40     -51.5106      1.00000
     41     -51.5106      1.00000
     42     -51.5106      1.00000
     43     -51.5012      1.00000
     44     -51.5012      1.00000
     45     -51.5012      1.00000
     46     -51.3429      1.00000
     47     -51.3429      1.00000
     48     -51.3428      1.00000
     49      -8.7732      1.00000
     50      -7.9494      1.00000
     51      -7.8937      1.00000
     52      -7.8937      1.00000
     53      -7.8564      1.00000
     54      -7.8312      1.00000
     55      -7.8312      1.00000
     56      -7.1774      1.00000
     57      -6.9237      1.00000
     58      -6.9237      1.00000
     59      -6.8808      1.00000
     60      -6.8808      1.00000
     61      -6.8575      1.00000
     62      -6.7698      1.00000
     63      -6.7698      1.00000
     64      -6.7277      1.00000
     65      -6.7118      1.00000
     66      -6.7118      1.00000
     67      -6.4969      1.00000
     68      -6.4969      1.00000
     69      -6.4905      1.00000
     70      -6.4647      1.00000
     71      -6.3544      1.00000
     72      -6.3544      1.00000
     73      -6.1889      1.00000
     74      -6.1786      1.00000
     75      -6.1693      1.00000
     76      -6.1693      1.00000
     77      -6.0196      1.00000
     78      -5.9329      1.00000
     79      -5.9329      1.00000
     80      -5.7928      1.00000
     81      -1.5702      1.00000
     82      -0.7370      1.00000
     83      -0.4467      1.00000
     84      -0.2326      1.00000
     85      -0.2326      1.00000
     86       0.0726      1.00000
     87       0.0726      1.00000
     88       0.0967      1.00000
     89       0.1311      1.00000
     90       0.1311      1.00000
     91       0.4363      1.00000
     92       0.4363      1.00000
     93       0.4621      1.00000
     94       0.6205      1.00000
     95       0.6205      1.00000
     96       0.8839      1.00000
     97       0.9442      1.00000
     98       0.9442      1.00000
     99       1.0397      1.00000
    100       1.0397      1.00000
    101       1.0567      1.00000
    102       1.1494      1.00000
    103       1.1494      1.00000
    104       1.1703      1.00000
    105       1.3255      1.00000
    106       1.6306      1.00000
    107       1.6306      1.00000
    108       1.7910      1.00000
    109       1.7910      1.00000
    110       1.8585      1.00000
    111       1.8817      1.00000
    112       1.9240      1.00000
    113       1.9240      1.00000
    114       1.9469      1.00000
    115       1.9469      1.00000
    116       1.9777      1.00000
    117       1.9864      1.00000
    118       2.0060      1.00000
    119       2.0060      1.00000
    120       2.0405      1.00000
    121       2.0405      1.00000
    122       2.0533      1.00000
    123       2.1164      1.00000
    124       2.1432      1.00000
    125       2.1503      1.00000
    126       2.1503      1.00000
    127       2.2160      1.00000
    128       2.3057      1.00000
    129       2.3057      1.00000
    130       2.3450      1.00000
    131       2.3450      1.00000
    132       2.4834      1.00000
    133       2.4834      1.00000
    134       2.5417      1.00000
    135       2.5417      1.00000
    136       2.8769      1.00000
    137       2.8769      1.00000
    138       2.8809      1.00000
    139       2.9010      1.00000
    140       2.9154      1.00000
    141       2.9540      1.00000
    142       2.9540      1.00000
    143       2.9541      1.00000
    144       3.0214      1.00000
    145       3.0214      1.00000
    146       3.0516      1.00000
    147       3.1099      1.00000
    148       3.1099      1.00000
    149       3.1206      1.00000
    150       3.1206      1.00000
    151       3.2358      1.00000
    152       3.2435      1.00000
    153       3.2811      1.00000
    154       3.2811      1.00000
    155       3.3883      1.00000
    156       3.3883      1.00000
    157       3.4424      1.00000
    158       3.6290      1.00000
    159       3.8027      1.00000
    160       3.9545      1.00000
    161       3.9545      1.00000
    162       4.0991      1.00000
    163       4.0991      1.00000
    164       4.1465      1.00000
    165       4.1934      1.00000
    166       4.1934      1.00000
    167       4.2197      1.00000
    168       4.4633      1.00000
    169       4.5370      1.00000
    170       4.5370      1.00000
    171       4.6723      1.00000
    172       4.6723      1.00000
    173       4.7023      1.00000
    174       4.8220      1.00000
    175       4.8220      1.00000
    176       4.8399      1.00000
    177       5.1119      1.00000
    178       5.1119      1.00000
    179       5.1219      1.00000
    180       5.1557      1.00000
    181       5.1557      1.00000
    182       5.2849      1.00000
    183       5.2849      1.00000
    184       5.3302      1.00000
    185       5.3584      1.00000
    186       5.5387      1.00000
    187       5.5759      1.00000
    188       5.5759      1.00000
    189       5.6082      1.00000
    190       5.6136      1.00000
    191       5.6168      1.00000
    192       5.6168      1.00000
    193       5.6208      1.00000
    194       5.6208      1.00000
    195       5.6472      1.00000
    196       5.6472      1.00000
    197       5.6492      1.00000
    198       5.6779      1.00000
    199       5.6779      1.00000
    200       5.6907      1.00000
    201       5.7037      1.00000
    202       5.7200      1.00000
    203       5.7200      1.00000
    204       5.7691      1.00000
    205       5.7691      1.00000
    206       5.7717      1.00000
    207       5.7723      1.00000
    208       5.8217      1.00000
    209       5.8217      1.00000
    210       5.8931      1.00000
    211       5.8931      1.00000
    212       5.9771      1.00000
    213       5.9828      1.00000
    214       5.9828      1.00000
    215       6.0457      1.00000
    216       6.0776      1.00000
    217       6.0776      1.00000
    218       6.0895      1.00000
    219       6.2382      1.00000
    220       6.2382      1.00000
    221       6.2967      1.00000
    222       6.3464      1.00000
    223       6.3464      1.00000
    224       6.3609      1.00000
    225       6.3992      1.14182
    226       6.5314      1.21786
    227       6.6013      1.19220
    228       6.6013      1.33791
    229       6.6209      0.92143
    230       6.6209      0.75256
    231       6.7679      0.34934
    232       6.7838      0.24955
    233       6.7838      0.21032
    234       6.9627      0.00000
    235       6.9830      0.00000
    236       6.9830      0.00000
    237       7.9408      0.00000
    238       7.9408      0.00000
    239       7.9877      0.00000
    240       7.9877      0.00000
    241       7.9951      0.00000
    242       8.0255      0.00000
    243       8.0255      0.00000
    244       8.0719      0.00000
    245       8.1076      0.00000
    246       8.1461      0.00000
    247       8.1755      0.00000
    248       8.1755      0.00000
    249       8.2030      0.00000
    250       8.2332      0.00000
    251       8.2332      0.00000
    252       8.3618      0.00000
    253       8.3618      0.00000
    254       8.4440      0.00000
    255       8.4440      0.00000
    256       8.4706      0.00000
    257       8.6336      0.00000
    258       9.0934      0.00000
    259       9.3008      0.00000
    260       9.3008      0.00000
    261       9.8359      0.00000
    262      10.7740      0.00000
    263      10.7740      0.00000
    264      10.9290      0.00000
    265      11.0465      0.00000
    266      11.0465      0.00000
    267      11.1846      0.00000
    268      11.2057      0.00000
    269      11.2057      0.00000
    270      11.4568      0.00000
    271      11.5371      0.00000
    272      11.5371      0.00000
    273      11.6543      0.00000
    274      11.6543      0.00000
    275      11.8034      0.00000
    276      11.9947      0.00000
    277      12.0202      0.00000
    278      12.1819      0.00000
    279      12.1819      0.00000
    280      12.2369      0.00000
    281      12.2369      0.00000
    282      12.4003      0.00000
    283      12.5607      0.00000
    284      12.5991      0.00000
    285      12.5991      0.00000
    286      12.6612      0.00000
    287      12.7179      0.00000
    288      12.7179      0.00000
    289      12.9653      0.00000
    290      12.9653      0.00000
    291      12.9753      0.00000
    292      12.9753      0.00000
    293      13.0322      0.00000
    294      13.0974      0.00000
    295      13.1027      0.00000
    296      13.1027      0.00000
    297      13.1308      0.00000
    298      13.1913      0.00000
    299      13.1913      0.00000
    300      13.3484      0.00000
    301      13.3776      0.00000
    302      13.3776      0.00000
    303      13.6434      0.00000
    304      13.6511      0.00000
    305      13.6511      0.00000
    306      13.7732      0.00000
    307      13.8056      0.00000
    308      13.8056      0.00000
    309      14.4025      0.00000
    310      14.4025      0.00000
    311      14.4256      0.00000
    312      14.4638      0.00000
    313      14.4638      0.00000
    314      14.7528      0.00000
    315      14.7528      0.00000
    316      14.8463      0.00000
    317      14.8936      0.00000
    318      14.9598      0.00000
    319      14.9712      0.00000
    320      14.9712      0.00000
    321      15.0563      0.00000
    322      15.0807      0.00000
    323      15.0807      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6824      1.00000
      2     -51.6819      1.00000
      3     -51.6819      1.00000
      4     -51.6805      1.00000
      5     -51.6805      1.00000
      6     -51.6801      1.00000
      7     -51.6520      1.00000
      8     -51.6492      1.00000
      9     -51.6490      1.00000
     10     -51.6490      1.00000
     11     -51.6488      1.00000
     12     -51.6488      1.00000
     13     -51.6473      1.00000
     14     -51.6473      1.00000
     15     -51.6471      1.00000
     16     -51.6461      1.00000
     17     -51.6461      1.00000
     18     -51.6453      1.00000
     19     -51.6414      1.00000
     20     -51.6378      1.00000
     21     -51.6378      1.00000
     22     -51.6275      1.00000
     23     -51.6271      1.00000
     24     -51.6271      1.00000
     25     -51.6263      1.00000
     26     -51.6262      1.00000
     27     -51.6261      1.00000
     28     -51.6258      1.00000
     29     -51.6256      1.00000
     30     -51.6245      1.00000
     31     -51.6209      1.00000
     32     -51.6209      1.00000
     33     -51.6086      1.00000
     34     -51.6053      1.00000
     35     -51.6053      1.00000
     36     -51.6053      1.00000
     37     -51.5825      1.00000
     38     -51.5818      1.00000
     39     -51.5818      1.00000
     40     -51.5106      1.00000
     41     -51.5106      1.00000
     42     -51.5106      1.00000
     43     -51.5012      1.00000
     44     -51.5012      1.00000
     45     -51.5012      1.00000
     46     -51.3429      1.00000
     47     -51.3428      1.00000
     48     -51.3428      1.00000
     49      -8.5556      1.00000
     50      -8.4902      1.00000
     51      -7.8710      1.00000
     52      -7.8588      1.00000
     53      -7.8580      1.00000
     54      -7.7952      1.00000
     55      -7.3199      1.00000
     56      -7.2932      1.00000
     57      -7.1463      1.00000
     58      -7.1023      1.00000
     59      -7.0930      1.00000
     60      -6.9213      1.00000
     61      -6.7235      1.00000
     62      -6.7173      1.00000
     63      -6.6858      1.00000
     64      -6.6228      1.00000
     65      -6.5993      1.00000
     66      -6.5983      1.00000
     67      -6.5868      1.00000
     68      -6.4559      1.00000
     69      -6.4230      1.00000
     70      -6.3829      1.00000
     71      -6.3220      1.00000
     72      -6.3169      1.00000
     73      -6.2936      1.00000
     74      -6.2702      1.00000
     75      -6.2497      1.00000
     76      -6.0865      1.00000
     77      -6.0192      1.00000
     78      -5.9535      1.00000
     79      -5.9506      1.00000
     80      -5.8461      1.00000
     81      -1.0531      1.00000
     82      -0.9648      1.00000
     83      -0.5523      1.00000
     84      -0.3524      1.00000
     85      -0.1070      1.00000
     86       0.0384      1.00000
     87       0.0705      1.00000
     88       0.1716      1.00000
     89       0.2062      1.00000
     90       0.2372      1.00000
     91       0.2635      1.00000
     92       0.3030      1.00000
     93       0.3807      1.00000
     94       0.3866      1.00000
     95       0.4730      1.00000
     96       0.6326      1.00000
     97       0.7209      1.00000
     98       0.9545      1.00000
     99       1.0921      1.00000
    100       1.1104      1.00000
    101       1.1290      1.00000
    102       1.1840      1.00000
    103       1.3271      1.00000
    104       1.3642      1.00000
    105       1.3819      1.00000
    106       1.4320      1.00000
    107       1.4726      1.00000
    108       1.4985      1.00000
    109       1.5488      1.00000
    110       1.5891      1.00000
    111       1.7363      1.00000
    112       1.7995      1.00000
    113       1.8235      1.00000
    114       1.8243      1.00000
    115       1.8499      1.00000
    116       1.8597      1.00000
    117       1.8751      1.00000
    118       1.9042      1.00000
    119       1.9265      1.00000
    120       2.0900      1.00000
    121       2.2974      1.00000
    122       2.3065      1.00000
    123       2.3262      1.00000
    124       2.3507      1.00000
    125       2.3520      1.00000
    126       2.4640      1.00000
    127       2.4904      1.00000
    128       2.5246      1.00000
    129       2.5324      1.00000
    130       2.5806      1.00000
    131       2.5908      1.00000
    132       2.5998      1.00000
    133       2.6119      1.00000
    134       2.6549      1.00000
    135       2.6569      1.00000
    136       2.7183      1.00000
    137       2.7548      1.00000
    138       2.7816      1.00000
    139       2.8106      1.00000
    140       2.8595      1.00000
    141       2.9174      1.00000
    142       2.9467      1.00000
    143       2.9893      1.00000
    144       3.0299      1.00000
    145       3.0358      1.00000
    146       3.0953      1.00000
    147       3.1151      1.00000
    148       3.1497      1.00000
    149       3.2143      1.00000
    150       3.2744      1.00000
    151       3.2757      1.00000
    152       3.3373      1.00000
    153       3.3447      1.00000
    154       3.4029      1.00000
    155       3.4618      1.00000
    156       3.4731      1.00000
    157       3.4986      1.00000
    158       3.6470      1.00000
    159       3.8589      1.00000
    160       3.8937      1.00000
    161       3.9612      1.00000
    162       4.0069      1.00000
    163       4.0506      1.00000
    164       4.0845      1.00000
    165       4.1041      1.00000
    166       4.1298      1.00000
    167       4.1727      1.00000
    168       4.2024      1.00000
    169       4.2696      1.00000
    170       4.2808      1.00000
    171       4.3353      1.00000
    172       4.3484      1.00000
    173       4.7745      1.00000
    174       4.8037      1.00000
    175       4.8926      1.00000
    176       4.9165      1.00000
    177       5.0913      1.00000
    178       5.1416      1.00000
    179       5.2928      1.00000
    180       5.2976      1.00000
    181       5.3257      1.00000
    182       5.3665      1.00000
    183       5.3739      1.00000
    184       5.3937      1.00000
    185       5.3960      1.00000
    186       5.4525      1.00000
    187       5.4881      1.00000
    188       5.4995      1.00000
    189       5.5296      1.00000
    190       5.5338      1.00000
    191       5.5590      1.00000
    192       5.5685      1.00000
    193       5.5975      1.00000
    194       5.6019      1.00000
    195       5.6215      1.00000
    196       5.6281      1.00000
    197       5.6285      1.00000
    198       5.6335      1.00000
    199       5.6628      1.00000
    200       5.6792      1.00000
    201       5.6795      1.00000
    202       5.6919      1.00000
    203       5.6948      1.00000
    204       5.7263      1.00000
    205       5.7609      1.00000
    206       5.7634      1.00000
    207       5.7669      1.00000
    208       5.7733      1.00000
    209       5.7954      1.00000
    210       5.8207      1.00000
    211       5.8613      1.00000
    212       5.9248      1.00000
    213       5.9407      1.00000
    214       5.9651      1.00000
    215       6.0043      1.00000
    216       6.0178      1.00000
    217       6.1452      1.00000
    218       6.1613      1.00000
    219       6.1728      1.00000
    220       6.1767      1.00000
    221       6.2124      1.00000
    222       6.3145      1.00000
    223       6.3159      1.00000
    224       6.3432      1.00000
    225       6.6306      1.11075
    226       6.7827      0.91565
    227       6.8042      0.84567
    228       6.9359      0.38679
    229       7.0936      0.06395
    230       7.1452      0.03567
    231       7.1761      0.00490
    232       7.2231     -0.00118
    233       7.2638     -0.00299
    234       7.3118     -0.00000
    235       7.3496      0.00000
    236       7.4236      0.00000
    237       7.4357      0.00000
    238       7.4963      0.00000
    239       7.5350      0.00000
    240       7.5840      0.00000
    241       7.6313      0.00000
    242       7.6419      0.00000
    243       7.6637      0.00000
    244       7.7027      0.00000
    245       7.9003      0.00000
    246       7.9113      0.00000
    247       7.9325      0.00000
    248       8.0169      0.00000
    249       8.0573      0.00000
    250       8.0940      0.00000
    251       8.1672      0.00000
    252       8.1686      0.00000
    253       8.2124      0.00000
    254       8.2932      0.00000
    255       8.3252      0.00000
    256       8.3586      0.00000
    257       9.4634      0.00000
    258       9.5656      0.00000
    259      10.0235      0.00000
    260      10.0537      0.00000
    261      10.1787      0.00000
    262      10.3428      0.00000
    263      10.4598      0.00000
    264      10.4924      0.00000
    265      10.5705      0.00000
    266      10.7593      0.00000
    267      11.1103      0.00000
    268      11.1372      0.00000
    269      11.2198      0.00000
    270      11.5175      0.00000
    271      11.5505      0.00000
    272      11.6173      0.00000
    273      11.6435      0.00000
    274      11.8196      0.00000
    275      11.8629      0.00000
    276      11.9159      0.00000
    277      11.9452      0.00000
    278      12.1148      0.00000
    279      12.1611      0.00000
    280      12.2118      0.00000
    281      12.4147      0.00000
    282      12.5845      0.00000
    283      12.6703      0.00000
    284      12.7480      0.00000
    285      12.7552      0.00000
    286      12.8016      0.00000
    287      12.8168      0.00000
    288      12.8557      0.00000
    289      12.8613      0.00000
    290      12.8800      0.00000
    291      12.9010      0.00000
    292      13.0468      0.00000
    293      13.0828      0.00000
    294      13.1469      0.00000
    295      13.1693      0.00000
    296      13.2582      0.00000
    297      13.3096      0.00000
    298      13.3315      0.00000
    299      13.3346      0.00000
    300      13.4485      0.00000
    301      13.4617      0.00000
    302      13.5482      0.00000
    303      13.6122      0.00000
    304      13.6719      0.00000
    305      13.6782      0.00000
    306      13.8512      0.00000
    307      13.8574      0.00000
    308      13.8836      0.00000
    309      13.9431      0.00000
    310      13.9591      0.00000
    311      14.0387      0.00000
    312      14.0483      0.00000
    313      14.1610      0.00000
    314      14.2531      0.00000
    315      14.2775      0.00000
    316      14.3325      0.00000
    317      14.3909      0.00000
    318      14.4186      0.00000
    319      14.5377      0.00000
    320      14.5833      0.00000
    321      14.7464      0.00000
    322      14.7626      0.00000
    323      14.9383      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6824      1.00000
      2     -51.6819      1.00000
      3     -51.6819      1.00000
      4     -51.6805      1.00000
      5     -51.6805      1.00000
      6     -51.6801      1.00000
      7     -51.6520      1.00000
      8     -51.6492      1.00000
      9     -51.6490      1.00000
     10     -51.6490      1.00000
     11     -51.6488      1.00000
     12     -51.6488      1.00000
     13     -51.6473      1.00000
     14     -51.6473      1.00000
     15     -51.6471      1.00000
     16     -51.6461      1.00000
     17     -51.6461      1.00000
     18     -51.6453      1.00000
     19     -51.6414      1.00000
     20     -51.6378      1.00000
     21     -51.6378      1.00000
     22     -51.6275      1.00000
     23     -51.6271      1.00000
     24     -51.6271      1.00000
     25     -51.6263      1.00000
     26     -51.6262      1.00000
     27     -51.6261      1.00000
     28     -51.6258      1.00000
     29     -51.6256      1.00000
     30     -51.6245      1.00000
     31     -51.6209      1.00000
     32     -51.6209      1.00000
     33     -51.6086      1.00000
     34     -51.6054      1.00000
     35     -51.6053      1.00000
     36     -51.6053      1.00000
     37     -51.5825      1.00000
     38     -51.5818      1.00000
     39     -51.5818      1.00000
     40     -51.5106      1.00000
     41     -51.5106      1.00000
     42     -51.5106      1.00000
     43     -51.5012      1.00000
     44     -51.5012      1.00000
     45     -51.5012      1.00000
     46     -51.3429      1.00000
     47     -51.3428      1.00000
     48     -51.3428      1.00000
     49      -8.3843      1.00000
     50      -8.2903      1.00000
     51      -8.2869      1.00000
     52      -8.2671      1.00000
     53      -7.5382      1.00000
     54      -7.5199      1.00000
     55      -7.4833      1.00000
     56      -7.4706      1.00000
     57      -7.0948      1.00000
     58      -7.0910      1.00000
     59      -7.0425      1.00000
     60      -6.9330      1.00000
     61      -6.6363      1.00000
     62      -6.6317      1.00000
     63      -6.6127      1.00000
     64      -6.6067      1.00000
     65      -6.5666      1.00000
     66      -6.5612      1.00000
     67      -6.5109      1.00000
     68      -6.4784      1.00000
     69      -6.4698      1.00000
     70      -6.4081      1.00000
     71      -6.3908      1.00000
     72      -6.3580      1.00000
     73      -6.3537      1.00000
     74      -6.2646      1.00000
     75      -6.2471      1.00000
     76      -6.0495      1.00000
     77      -6.0345      1.00000
     78      -6.0282      1.00000
     79      -5.9078      1.00000
     80      -5.8849      1.00000
     81      -0.8156      1.00000
     82      -0.7108      1.00000
     83      -0.6822      1.00000
     84      -0.4809      1.00000
     85      -0.3030      1.00000
     86      -0.2819      1.00000
     87      -0.2364      1.00000
     88       0.2083      1.00000
     89       0.3041      1.00000
     90       0.3445      1.00000
     91       0.3819      1.00000
     92       0.5261      1.00000
     93       0.6148      1.00000
     94       0.6920      1.00000
     95       0.7000      1.00000
     96       0.7263      1.00000
     97       0.8153      1.00000
     98       0.8744      1.00000
     99       0.9453      1.00000
    100       0.9471      1.00000
    101       1.0845      1.00000
    102       1.1202      1.00000
    103       1.1442      1.00000
    104       1.1830      1.00000
    105       1.2055      1.00000
    106       1.2343      1.00000
    107       1.2458      1.00000
    108       1.2618      1.00000
    109       1.3197      1.00000
    110       1.3816      1.00000
    111       1.5190      1.00000
    112       1.5946      1.00000
    113       1.8738      1.00000
    114       1.9175      1.00000
    115       1.9744      1.00000
    116       1.9800      1.00000
    117       2.0263      1.00000
    118       2.0404      1.00000
    119       2.1328      1.00000
    120       2.1712      1.00000
    121       2.2813      1.00000
    122       2.3222      1.00000
    123       2.3830      1.00000
    124       2.4368      1.00000
    125       2.4836      1.00000
    126       2.5329      1.00000
    127       2.5666      1.00000
    128       2.6104      1.00000
    129       2.6386      1.00000
    130       2.6761      1.00000
    131       2.6847      1.00000
    132       2.6994      1.00000
    133       2.6997      1.00000
    134       2.7197      1.00000
    135       2.7276      1.00000
    136       2.7277      1.00000
    137       2.7569      1.00000
    138       2.7714      1.00000
    139       2.8039      1.00000
    140       2.8206      1.00000
    141       2.8622      1.00000
    142       2.8644      1.00000
    143       2.8753      1.00000
    144       2.9222      1.00000
    145       2.9554      1.00000
    146       3.0185      1.00000
    147       3.0468      1.00000
    148       3.0645      1.00000
    149       3.1514      1.00000
    150       3.1616      1.00000
    151       3.2144      1.00000
    152       3.3034      1.00000
    153       3.3249      1.00000
    154       3.3915      1.00000
    155       3.4201      1.00000
    156       3.5249      1.00000
    157       3.7373      1.00000
    158       3.8150      1.00000
    159       3.8847      1.00000
    160       3.9408      1.00000
    161       3.9813      1.00000
    162       3.9870      1.00000
    163       4.0878      1.00000
    164       4.1217      1.00000
    165       4.1327      1.00000
    166       4.1408      1.00000
    167       4.1925      1.00000
    168       4.2057      1.00000
    169       4.2600      1.00000
    170       4.3533      1.00000
    171       4.4016      1.00000
    172       4.4050      1.00000
    173       4.8556      1.00000
    174       4.8861      1.00000
    175       4.9208      1.00000
    176       4.9592      1.00000
    177       5.1773      1.00000
    178       5.2151      1.00000
    179       5.2295      1.00000
    180       5.2430      1.00000
    181       5.2669      1.00000
    182       5.3225      1.00000
    183       5.3663      1.00000
    184       5.4093      1.00000
    185       5.4268      1.00000
    186       5.4481      1.00000
    187       5.4696      1.00000
    188       5.4734      1.00000
    189       5.5566      1.00000
    190       5.5605      1.00000
    191       5.5789      1.00000
    192       5.5899      1.00000
    193       5.5904      1.00000
    194       5.6158      1.00000
    195       5.6297      1.00000
    196       5.6342      1.00000
    197       5.6357      1.00000
    198       5.6547      1.00000
    199       5.6560      1.00000
    200       5.6620      1.00000
    201       5.6711      1.00000
    202       5.6725      1.00000
    203       5.6997      1.00000
    204       5.7063      1.00000
    205       5.7175      1.00000
    206       5.7223      1.00000
    207       5.7429      1.00000
    208       5.7458      1.00000
    209       5.8299      1.00000
    210       5.8432      1.00000
    211       5.8668      1.00000
    212       5.9071      1.00000
    213       5.9149      1.00000
    214       5.9365      1.00000
    215       5.9500      1.00000
    216       5.9528      1.00000
    217       5.9766      1.00000
    218       5.9995      1.00000
    219       6.0150      1.00000
    220       6.0389      1.00000
    221       6.2065      1.00000
    222       6.2255      1.00000
    223       6.3012      1.00000
    224       6.3334      1.00000
    225       7.0541      0.52650
    226       7.1384      0.15323
    227       7.1640      0.07256
    228       7.1840     -0.04489
    229       7.2528     -0.02312
    230       7.2745     -0.01441
    231       7.3185     -0.01961
    232       7.3381     -0.01304
    233       7.3843     -0.01222
    234       7.4101     -0.00000
    235       7.4523      0.00000
    236       7.4776      0.00000
    237       7.5535      0.00000
    238       7.6020      0.00000
    239       7.6105      0.00000
    240       7.6144      0.00000
    241       7.6381      0.00000
    242       7.6744      0.00000
    243       7.6958      0.00000
    244       7.7022      0.00000
    245       7.7114      0.00000
    246       7.7471      0.00000
    247       7.7548      0.00000
    248       7.8062      0.00000
    249       7.8545      0.00000
    250       7.8557      0.00000
    251       7.8748      0.00000
    252       7.9294      0.00000
    253       8.0709      0.00000
    254       8.1686      0.00000
    255       8.1793      0.00000
    256       8.2431      0.00000
    257       9.6501      0.00000
    258       9.9588      0.00000
    259      10.0648      0.00000
    260      10.0787      0.00000
    261      10.3437      0.00000
    262      10.3968      0.00000
    263      10.5026      0.00000
    264      10.5284      0.00000
    265      10.6732      0.00000
    266      10.7114      0.00000
    267      10.7266      0.00000
    268      10.8679      0.00000
    269      10.9598      0.00000
    270      10.9651      0.00000
    271      11.1178      0.00000
    272      11.1546      0.00000
    273      11.4065      0.00000
    274      11.6585      0.00000
    275      11.7033      0.00000
    276      11.8182      0.00000
    277      11.9493      0.00000
    278      11.9976      0.00000
    279      12.0702      0.00000
    280      12.1905      0.00000
    281      12.2899      0.00000
    282      12.4190      0.00000
    283      12.5829      0.00000
    284      12.5920      0.00000
    285      12.6893      0.00000
    286      12.8027      0.00000
    287      12.8066      0.00000
    288      12.8446      0.00000
    289      12.8599      0.00000
    290      12.9555      0.00000
    291      13.0102      0.00000
    292      13.0803      0.00000
    293      13.2131      0.00000
    294      13.2417      0.00000
    295      13.2535      0.00000
    296      13.3312      0.00000
    297      13.3337      0.00000
    298      13.3753      0.00000
    299      13.3764      0.00000
    300      13.4305      0.00000
    301      13.4533      0.00000
    302      13.5357      0.00000
    303      13.5364      0.00000
    304      13.5846      0.00000
    305      13.6688      0.00000
    306      13.7335      0.00000
    307      13.7496      0.00000
    308      13.7567      0.00000
    309      13.8371      0.00000
    310      13.8993      0.00000
    311      14.0124      0.00000
    312      14.0826      0.00000
    313      14.2805      0.00000
    314      14.2843      0.00000
    315      14.3735      0.00000
    316      14.5230      0.00000
    317      14.6242      0.00000
    318      14.6554      0.00000
    319      14.7209      0.00000
    320      14.8965      0.00000
    321      14.8986      0.00000
    322      14.9610      0.00000
    323      15.1007      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6824      1.00000
      2     -51.6819      1.00000
      3     -51.6819      1.00000
      4     -51.6805      1.00000
      5     -51.6805      1.00000
      6     -51.6801      1.00000
      7     -51.6520      1.00000
      8     -51.6493      1.00000
      9     -51.6490      1.00000
     10     -51.6490      1.00000
     11     -51.6488      1.00000
     12     -51.6488      1.00000
     13     -51.6473      1.00000
     14     -51.6473      1.00000
     15     -51.6471      1.00000
     16     -51.6461      1.00000
     17     -51.6461      1.00000
     18     -51.6453      1.00000
     19     -51.6414      1.00000
     20     -51.6378      1.00000
     21     -51.6378      1.00000
     22     -51.6275      1.00000
     23     -51.6271      1.00000
     24     -51.6271      1.00000
     25     -51.6264      1.00000
     26     -51.6264      1.00000
     27     -51.6259      1.00000
     28     -51.6258      1.00000
     29     -51.6258      1.00000
     30     -51.6245      1.00000
     31     -51.6209      1.00000
     32     -51.6209      1.00000
     33     -51.6086      1.00000
     34     -51.6054      1.00000
     35     -51.6054      1.00000
     36     -51.6053      1.00000
     37     -51.5825      1.00000
     38     -51.5818      1.00000
     39     -51.5818      1.00000
     40     -51.5106      1.00000
     41     -51.5106      1.00000
     42     -51.5106      1.00000
     43     -51.5012      1.00000
     44     -51.5012      1.00000
     45     -51.5012      1.00000
     46     -51.3429      1.00000
     47     -51.3428      1.00000
     48     -51.3428      1.00000
     49      -8.2872      1.00000
     50      -8.2791      1.00000
     51      -8.2097      1.00000
     52      -8.2097      1.00000
     53      -7.7783      1.00000
     54      -7.7783      1.00000
     55      -7.7047      1.00000
     56      -7.6012      1.00000
     57      -6.8123      1.00000
     58      -6.8018      1.00000
     59      -6.8018      1.00000
     60      -6.7656      1.00000
     61      -6.6184      1.00000
     62      -6.6184      1.00000
     63      -6.5724      1.00000
     64      -6.5724      1.00000
     65      -6.5589      1.00000
     66      -6.5589      1.00000
     67      -6.5296      1.00000
     68      -6.4712      1.00000
     69      -6.4712      1.00000
     70      -6.4660      1.00000
     71      -6.4132      1.00000
     72      -6.4132      1.00000
     73      -6.3749      1.00000
     74      -6.3554      1.00000
     75      -6.3554      1.00000
     76      -6.0867      1.00000
     77      -6.0452      1.00000
     78      -6.0452      1.00000
     79      -5.9398      1.00000
     80      -5.9092      1.00000
     81      -0.7650      1.00000
     82      -0.6176      1.00000
     83      -0.6176      1.00000
     84      -0.5009      1.00000
     85      -0.3834      1.00000
     86      -0.3834      1.00000
     87      -0.0925      1.00000
     88       0.2574      1.00000
     89       0.3453      1.00000
     90       0.3453      1.00000
     91       0.4871      1.00000
     92       0.4871      1.00000
     93       0.4967      1.00000
     94       0.5235      1.00000
     95       0.5376      1.00000
     96       0.5376      1.00000
     97       0.8217      1.00000
     98       0.9453      1.00000
     99       0.9453      1.00000
    100       1.0000      1.00000
    101       1.0546      1.00000
    102       1.0546      1.00000
    103       1.1151      1.00000
    104       1.1151      1.00000
    105       1.1397      1.00000
    106       1.1397      1.00000
    107       1.3917      1.00000
    108       1.4584      1.00000
    109       1.7223      1.00000
    110       1.7223      1.00000
    111       1.8154      1.00000
    112       1.8154      1.00000
    113       1.8162      1.00000
    114       1.8225      1.00000
    115       1.9337      1.00000
    116       1.9661      1.00000
    117       1.9661      1.00000
    118       1.9988      1.00000
    119       1.9988      1.00000
    120       2.0108      1.00000
    121       2.2953      1.00000
    122       2.3589      1.00000
    123       2.3589      1.00000
    124       2.3904      1.00000
    125       2.3904      1.00000
    126       2.4601      1.00000
    127       2.5160      1.00000
    128       2.5160      1.00000
    129       2.5251      1.00000
    130       2.5390      1.00000
    131       2.5390      1.00000
    132       2.5760      1.00000
    133       2.5959      1.00000
    134       2.5959      1.00000
    135       2.6154      1.00000
    136       2.6154      1.00000
    137       2.6204      1.00000
    138       2.7873      1.00000
    139       2.7932      1.00000
    140       2.7932      1.00000
    141       2.8321      1.00000
    142       2.8484      1.00000
    143       2.8767      1.00000
    144       2.8767      1.00000
    145       2.9381      1.00000
    146       2.9381      1.00000
    147       3.0566      1.00000
    148       3.0566      1.00000
    149       3.0843      1.00000
    150       3.1065      1.00000
    151       3.1339      1.00000
    152       3.1339      1.00000
    153       3.3747      1.00000
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    155       3.4118      1.00000
    156       3.6440      1.00000
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    158       3.7383      1.00000
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    160       3.8224      1.00000
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    162       4.0450      1.00000
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    165       4.4470      1.00000
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    169       4.8423      1.00000
    170       4.8829      1.00000
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    172       4.9124      1.00000
    173       4.9875      1.00000
    174       4.9875      1.00000
    175       4.9939      1.00000
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    177       5.1506      1.00000
    178       5.1618      1.00000
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    180       5.2029      1.00000
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    182       5.2087      1.00000
    183       5.2350      1.00000
    184       5.2350      1.00000
    185       5.3328      1.00000
    186       5.3328      1.00000
    187       5.3722      1.00000
    188       5.4138      1.00000
    189       5.5126      1.00000
    190       5.5126      1.00000
    191       5.5290      1.00000
    192       5.5301      1.00000
    193       5.5737      1.00000
    194       5.5737      1.00000
    195       5.6080      1.00000
    196       5.6148      1.00000
    197       5.6148      1.00000
    198       5.6280      1.00000
    199       5.6365      1.00000
    200       5.6365      1.00000
    201       5.6698      1.00000
    202       5.6745      1.00000
    203       5.6745      1.00000
    204       5.6979      1.00000
    205       5.7666      1.00000
    206       5.7666      1.00000
    207       5.7958      1.00000
    208       5.7958      1.00000
    209       5.8054      1.00000
    210       5.8526      1.00000
    211       5.9025      1.00000
    212       5.9025      1.00000
    213       5.9101      1.00000
    214       5.9309      1.00000
    215       5.9309      1.00000
    216       5.9645      1.00000
    217       5.9645      1.00000
    218       5.9757      1.00000
    219       6.0126      1.00000
    220       6.0126      1.00000
    221       6.0289      1.00000
    222       6.0289      1.00000
    223       6.0554      1.00000
    224       6.1034      1.00000
    225       7.1196      0.29283
    226       7.1196      0.14515
    227       7.1258      0.09846
    228       7.1258      0.03823
    229       7.1656      0.02045
    230       7.2942     -0.01989
    231       7.3221     -0.02183
    232       7.4181     -0.02320
    233       7.4181     -0.01730
    234       7.4621     -0.00000
    235       7.4621      0.00000
    236       7.5259      0.00000
    237       7.5259      0.00000
    238       7.5517      0.00000
    239       7.5991      0.00000
    240       7.5991      0.00000
    241       7.6207      0.00000
    242       7.7107      0.00000
    243       7.7107      0.00000
    244       7.7526      0.00000
    245       7.8583      0.00000
    246       7.8583      0.00000
    247       7.8791      0.00000
    248       7.9893      0.00000
    249       8.1297      0.00000
    250       8.1297      0.00000
    251       8.1392      0.00000
    252       8.2310      0.00000
    253       8.2354      0.00000
    254       8.2354      0.00000
    255       8.3152      0.00000
    256       8.3152      0.00000
    257       9.0227      0.00000
    258       9.6285      0.00000
    259       9.6285      0.00000
    260       9.8992      0.00000
    261       9.9631      0.00000
    262      10.2304      0.00000
    263      10.2304      0.00000
    264      10.2832      0.00000
    265      10.3239      0.00000
    266      10.3239      0.00000
    267      10.4457      0.00000
    268      10.8581      0.00000
    269      10.8581      0.00000
    270      10.9508      0.00000
    271      10.9508      0.00000
    272      11.1596      0.00000
    273      11.2948      0.00000
    274      11.2948      0.00000
    275      11.6670      0.00000
    276      11.6714      0.00000
    277      11.6714      0.00000
    278      11.7527      0.00000
    279      11.8236      0.00000
    280      11.9802      0.00000
    281      12.0904      0.00000
    282      12.0904      0.00000
    283      12.0988      0.00000
    284      12.0988      0.00000
    285      12.3775      0.00000
    286      12.4056      0.00000
    287      12.6413      0.00000
    288      12.6413      0.00000
    289      12.8278      0.00000
    290      12.8278      0.00000
    291      12.9581      0.00000
    292      13.3090      0.00000
    293      13.3090      0.00000
    294      13.4567      0.00000
    295      13.4742      0.00000
    296      13.4742      0.00000
    297      13.4815      0.00000
    298      13.5411      0.00000
    299      13.6527      0.00000
    300      13.6773      0.00000
    301      13.6773      0.00000
    302      13.7438      0.00000
    303      13.7438      0.00000
    304      13.8392      0.00000
    305      13.8392      0.00000
    306      14.1178      0.00000
    307      14.2432      0.00000
    308      14.5054      0.00000
    309      14.5054      0.00000
    310      14.5908      0.00000
    311      14.5908      0.00000
    312      14.6415      0.00000
    313      14.6856      0.00000
    314      14.6856      0.00000
    315      14.7871      0.00000
    316      14.7871      0.00000
    317      14.8262      0.00000
    318      14.8851      0.00000
    319      15.0156      0.00000
    320      15.0156      0.00000
    321      15.0402      0.00000
    322      15.1156      0.00000
    323      15.2009      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  -0.001
 -0.000  -0.000   1.983   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.000  -0.000   5.731   0.000   0.000  16.469   0.000   0.000
 -0.000  -0.000   0.000   5.731   0.000   0.000  16.469   0.000
 -0.000  -0.001   0.000   0.000   5.731   0.000   0.000  16.468
 pseudopotential strength for first ion, spin component:           2
  8.503  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  -0.001
 -0.000  -0.000   1.983   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.000  -0.000   5.731   0.000   0.000  16.469   0.000   0.000
 -0.000  -0.000   0.000   5.731   0.000   0.000  16.469   0.000
 -0.000  -0.001   0.000   0.000   5.731   0.000   0.000  16.468
 total augmentation occupancy for first ion, spin component:           1
  3.686  -1.026   0.006   0.006  -0.001  -0.001  -0.001  -0.000
 -1.026   0.340  -0.001  -0.001   0.002   0.000   0.000  -0.000
  0.006  -0.001   1.214  -0.005  -0.013  -0.086   0.000   0.001
  0.006  -0.001  -0.005   1.214  -0.013   0.000  -0.086   0.001
 -0.001   0.002  -0.013  -0.013   1.231   0.001   0.001  -0.088
 -0.001   0.000  -0.086   0.000   0.001   0.007  -0.000  -0.000
 -0.001   0.000   0.000  -0.086   0.001  -0.000   0.007  -0.000
 -0.000  -0.000   0.001   0.001  -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   0.360   0.000   0.747
    2        0.387   0.361   0.000   0.748
    3        0.386   0.361   0.000   0.747
    4        0.386   0.361   0.000   0.747
    5        0.386   0.362   0.000   0.748
    6        0.387   0.362   0.000   0.748
    7        0.408   0.290   0.000   0.698
    8        0.421   6.530   7.372  14.323
    9        0.419   6.522   7.403  14.343
   10        0.421   6.525   7.384  14.331
   11        0.414   6.514   7.434  14.362
   12        0.401   6.471   7.475  14.347
   13        0.419   6.522   7.377  14.318
   14        0.421   6.529   7.436  14.386
   15        0.418   6.521   7.473  14.412
   16        0.421   6.525   7.408  14.354
   17        0.420   6.529   7.454  14.404
   18        0.421   6.530   7.362  14.313
   19        0.399   6.475   7.414  14.289
   20        0.421   6.529   7.409  14.359
   21        0.421   6.529   7.437  14.387
   22        0.420   6.524   7.471  14.416
   23        0.398   6.481   7.357  14.236
   24        1.337   2.366   0.000   3.703
   25        1.327   2.388   0.000   3.715
   26        1.357   2.304   0.000   3.660
   27        1.327   2.381   0.000   3.707
   28        1.338   2.361   0.000   3.699
   29        1.327   2.385   0.000   3.712
   30        1.334   2.379   0.000   3.714
   31        1.359   2.297   0.000   3.656
   32        1.327   2.387   0.000   3.715
   33        1.326   2.389   0.000   3.714
   34        1.327   2.387   0.000   3.714
   35        1.328   2.387   0.000   3.715
   36        1.328   2.379   0.000   3.707
   37        1.350   2.310   0.000   3.660
   38        1.330   2.387   0.000   3.717
   39        1.326   2.386   0.000   3.712
   40        1.328   2.382   0.000   3.711
   41        1.328   2.387   0.000   3.714
   42        1.327   2.387   0.000   3.714
   43        1.351   2.313   0.000   3.664
   44        1.329   2.386   0.000   3.715
   45        1.326   2.387   0.000   3.713
   46        1.329   2.390   0.000   3.719
   47        1.326   2.389   0.000   3.715
   48        1.329   2.390   0.000   3.719
   49        1.327   2.385   0.000   3.713
   50        1.329   2.384   0.000   3.713
   51        1.327   2.387   0.000   3.714
   52        1.348   2.321   0.000   3.668
   53        1.330   2.385   0.000   3.715
   54        1.327   2.391   0.000   3.718
   55        1.327   2.390   0.000   3.717
--------------------------------------------------
tot         52.018 182.641 118.666 353.325
 


 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        0.001   0.002   0.000   0.002
    8       -0.000  -0.000   0.001   0.001
    9        0.000   0.000  -0.006  -0.006
   10       -0.000   0.000  -0.003  -0.003
   11       -0.000  -0.000  -0.006  -0.006
   12        0.000   0.000   0.021   0.022
   13       -0.000   0.000  -0.004  -0.004
   14       -0.000  -0.000   0.001   0.001
   15        0.000  -0.000  -0.005  -0.005
   16        0.000   0.000  -0.005  -0.005
   17       -0.000   0.000   0.001   0.001
   18       -0.000  -0.000   0.001   0.001
   19        0.000   0.000   0.012   0.012
   20       -0.000  -0.000   0.001   0.001
   21       -0.000   0.000   0.001   0.001
   22        0.000   0.000  -0.004  -0.004
   23        0.000   0.000   0.020   0.020
   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   0.001
   29       -0.000   0.000   0.000   0.000
   30        0.000   0.001   0.000   0.001
   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   0.001   0.000   0.001
   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   0.001   0.000   0.001
   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   0.007   0.025   0.032
 
    CHARGE:  cpu time    0.6735: real time    0.6767
    FORLOC:  cpu time    0.0535: real time    0.0537
    FORNL :  cpu time    3.9330: real time    3.9548
    STRESS:  cpu time   11.2090: real time   11.2686
    FORCOR:  cpu time    0.3238: real time    0.3252
    FORHAR:  cpu time    0.0809: real time    0.0812
    MIXING:  cpu time    0.0087: real time    0.0087
    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   -9876.10141 -9876.10141 -9876.10141   238.77617  -238.77617   238.77617
  Hartree  7601.08726  7601.08726  7601.08726   152.35956  -152.35956   152.35956
  E(xc)   -2320.22584 -2320.22584 -2320.22584     0.12903    -0.12903     0.12903
  Local   -5105.44764 -5105.44764 -5105.44764  -386.04035   386.04035  -386.04035
  n-local  1921.28712  1925.36192  1929.75483     0.78550    -0.55953     0.60264
  augment  1768.74270  1768.74270  1768.74270    -0.91186     0.91186    -0.91186
  Kinetic  4719.96802  4739.58873  4747.46787    -5.71061     6.65304    -6.01786
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.89499    -0.89499    -0.89499    -1.16541     1.16541    -1.16541
  in kB      -1.61936    -1.61936    -1.61936    -2.10865     2.10865    -2.10865
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.602725095  9.602725095  9.602725095     0.104137106  0.104137106  0.104137106


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.229E+01 -.213E+01 -.213E+01   0.234E+01 0.220E+01 0.220E+01   -.223E-01 -.754E-01 -.754E-01   0.406E-02 0.397E-02 0.397E-02
   0.244E+01 0.220E+01 0.220E+01   -.270E+01 -.240E+01 -.240E+01   0.253E+00 0.219E+00 0.219E+00   -.441E-02 -.447E-02 -.447E-02
   0.213E+01 -.213E+01 0.229E+01   -.220E+01 0.220E+01 -.234E+01   0.754E-01 -.754E-01 0.223E-01   -.397E-02 0.397E-02 -.406E-02
   0.213E+01 0.229E+01 -.213E+01   -.220E+01 -.234E+01 0.220E+01   0.754E-01 0.223E-01 -.754E-01   -.397E-02 -.406E-02 0.397E-02
   -.220E+01 -.244E+01 0.220E+01   0.240E+01 0.270E+01 -.240E+01   -.219E+00 -.253E+00 0.219E+00   0.447E-02 0.441E-02 -.447E-02
   -.220E+01 0.220E+01 -.244E+01   0.240E+01 -.240E+01 0.270E+01   -.219E+00 0.219E+00 -.253E+00   0.447E-02 -.447E-02 0.441E-02
   -.531E+01 0.531E+01 0.531E+01   0.625E+01 -.625E+01 -.625E+01   -.130E+01 0.130E+01 0.130E+01   -.115E-02 0.115E-02 0.115E-02
   0.102E+02 0.228E+02 -.400E+01   -.102E+02 -.212E+02 0.322E+01   0.502E-01 -.169E+01 0.791E+00   -.709E-02 0.215E-01 -.313E-01
   -.398E+02 -.158E+02 0.398E+02   0.399E+02 0.133E+02 -.399E+02   -.153E+00 0.252E+01 0.153E+00   0.362E-01 0.319E-02 -.362E-01
   0.321E+02 -.321E+02 0.153E+02   -.320E+02 0.320E+02 -.127E+02   0.167E-01 -.167E-01 -.262E+01   -.338E-01 0.338E-01 -.156E-01
   -.103E+01 0.103E+01 0.103E+01   0.959E+00 -.959E+00 -.959E+00   0.671E-01 -.671E-01 -.671E-01   0.105E-01 -.105E-01 -.105E-01
   0.188E+02 -.188E+02 -.913E+01   -.188E+02 0.188E+02 0.773E+01   -.464E-01 0.464E-01 0.139E+01   -.255E-02 0.255E-02 -.184E-01
   -.398E+02 0.398E+02 -.158E+02   0.399E+02 -.399E+02 0.133E+02   -.153E+00 0.153E+00 0.252E+01   0.362E-01 -.362E-01 0.319E-02
   -.228E+02 -.102E+02 -.400E+01   0.212E+02 0.102E+02 0.322E+01   0.169E+01 -.502E-01 0.791E+00   -.215E-01 0.709E-02 -.313E-01
   0.158E+02 0.398E+02 0.398E+02   -.133E+02 -.399E+02 -.399E+02   -.252E+01 0.153E+00 0.153E+00   -.319E-02 -.362E-01 -.362E-01
   0.321E+02 0.153E+02 -.321E+02   -.320E+02 -.127E+02 0.320E+02   0.167E-01 -.262E+01 -.167E-01   -.338E-01 -.156E-01 0.338E-01
   -.228E+02 -.400E+01 -.102E+02   0.212E+02 0.322E+01 0.102E+02   0.169E+01 0.791E+00 -.502E-01   -.215E-01 -.313E-01 0.709E-02
   0.102E+02 -.400E+01 0.228E+02   -.102E+02 0.322E+01 -.212E+02   0.502E-01 0.791E+00 -.169E+01   -.709E-02 -.313E-01 0.215E-01
   0.188E+02 -.913E+01 -.188E+02   -.188E+02 0.773E+01 0.188E+02   -.464E-01 0.139E+01 0.464E-01   -.255E-02 -.184E-01 0.255E-02
   0.400E+01 -.102E+02 0.228E+02   -.322E+01 0.102E+02 -.212E+02   -.791E+00 -.502E-01 -.169E+01   0.313E-01 0.709E-02 0.215E-01
   0.400E+01 0.228E+02 -.102E+02   -.322E+01 -.212E+02 0.102E+02   -.791E+00 -.169E+01 -.502E-01   0.313E-01 0.215E-01 0.709E-02
   -.153E+02 -.321E+02 -.321E+02   0.127E+02 0.320E+02 0.320E+02   0.262E+01 -.167E-01 -.167E-01   0.156E-01 0.338E-01 0.338E-01
   0.913E+01 -.188E+02 -.188E+02   -.773E+01 0.188E+02 0.188E+02   -.139E+01 0.464E-01 0.464E-01   0.184E-01 0.255E-02 0.255E-02
   -.203E+03 -.165E+03 0.203E+03   0.204E+03 0.166E+03 -.204E+03   -.139E+01 -.319E+00 0.139E+01   0.103E-02 0.168E-02 -.103E-02
   0.192E+03 -.192E+03 0.199E+03   -.192E+03 0.192E+03 -.199E+03   0.916E-01 -.916E-01 -.216E+00   -.141E-02 0.141E-02 -.236E-01
   0.219E+03 -.219E+03 -.219E+03   -.223E+03 0.223E+03 0.223E+03   0.318E+01 -.318E+01 -.318E+01   -.161E-01 0.161E-01 0.161E-01
   -.199E+03 -.192E+03 -.192E+03   0.199E+03 0.192E+03 0.192E+03   0.216E+00 -.916E-01 -.916E-01   0.236E-01 0.141E-02 0.141E-02
   -.203E+03 0.203E+03 -.165E+03   0.204E+03 -.204E+03 0.166E+03   -.139E+01 0.139E+01 -.319E+00   0.103E-02 -.103E-02 0.168E-02
   0.192E+03 0.199E+03 -.192E+03   -.192E+03 -.199E+03 0.192E+03   0.916E-01 -.216E+00 -.916E-01   -.141E-02 -.236E-01 0.141E-02
   0.165E+03 0.203E+03 0.203E+03   -.166E+03 -.204E+03 -.204E+03   0.319E+00 0.139E+01 0.139E+01   -.168E-02 -.103E-02 -.103E-02
   -.221E+03 0.221E+03 0.221E+03   0.224E+03 -.224E+03 -.224E+03   -.337E+01 0.337E+01 0.337E+01   0.136E-01 -.136E-01 -.136E-01
   -.181E+03 -.174E+03 0.192E+03   0.181E+03 0.174E+03 -.192E+03   -.717E-01 0.116E+00 -.211E+00   0.436E-02 -.228E-01 0.277E-02
   -.182E+03 -.194E+03 -.188E+03   0.182E+03 0.194E+03 0.188E+03   0.611E-01 0.141E+00 0.102E+00   -.230E-01 -.289E-02 0.838E-02
   -.181E+03 0.192E+03 -.174E+03   0.181E+03 -.192E+03 0.174E+03   -.717E-01 -.211E+00 0.116E+00   0.436E-02 0.277E-02 -.228E-01
   -.185E+03 0.192E+03 0.185E+03   0.185E+03 -.192E+03 -.185E+03   -.219E+00 -.682E+00 0.219E+00   -.135E-01 -.158E-01 0.135E-01
   0.198E+03 0.195E+03 0.195E+03   -.197E+03 -.195E+03 -.195E+03   -.235E+00 0.933E-01 0.933E-01   -.223E-01 -.464E-02 -.464E-02
   0.215E+03 0.182E+03 -.215E+03   -.217E+03 -.184E+03 0.217E+03   0.274E+01 0.159E+01 -.274E+01   -.787E-03 -.105E-02 0.787E-03
   0.190E+03 -.181E+03 -.181E+03   -.190E+03 0.181E+03 0.181E+03   -.617E+00 -.151E+00 -.151E+00   -.127E-01 -.129E-01 -.129E-01
   0.188E+03 -.194E+03 0.182E+03   -.188E+03 0.194E+03 -.182E+03   -.102E+00 0.141E+00 -.611E-01   -.838E-02 -.289E-02 0.230E-01
   -.195E+03 -.198E+03 0.195E+03   0.195E+03 0.197E+03 -.195E+03   -.933E-01 0.235E+00 0.933E-01   0.464E-02 0.223E-01 -.464E-02
   -.185E+03 0.185E+03 0.192E+03   0.185E+03 -.185E+03 -.192E+03   -.219E+00 0.219E+00 -.682E+00   -.135E-01 0.135E-01 -.158E-01
   0.174E+03 0.181E+03 0.192E+03   -.174E+03 -.181E+03 -.192E+03   -.116E+00 0.717E-01 -.211E+00   0.228E-01 -.436E-02 0.277E-02
   0.215E+03 -.215E+03 0.182E+03   -.217E+03 0.217E+03 -.184E+03   0.274E+01 -.274E+01 0.159E+01   -.787E-03 0.787E-03 -.105E-02
   0.181E+03 -.190E+03 -.181E+03   -.181E+03 0.190E+03 0.181E+03   0.151E+00 0.617E+00 -.151E+00   0.129E-01 0.127E-01 -.129E-01
   0.188E+03 0.182E+03 -.194E+03   -.188E+03 -.182E+03 0.194E+03   -.102E+00 -.611E-01 0.141E+00   -.838E-02 0.230E-01 -.289E-02
   -.192E+03 0.181E+03 -.174E+03   0.192E+03 -.181E+03 0.174E+03   0.211E+00 0.717E-01 0.116E+00   -.277E-02 -.436E-02 -.228E-01
   -.182E+03 -.188E+03 -.194E+03   0.182E+03 0.188E+03 0.194E+03   0.611E-01 0.102E+00 0.141E+00   -.230E-01 0.838E-02 -.289E-02
   -.192E+03 -.174E+03 0.181E+03   0.192E+03 0.174E+03 -.181E+03   0.211E+00 0.116E+00 0.717E-01   -.277E-02 -.228E-01 -.436E-02
   0.181E+03 -.181E+03 -.190E+03   -.181E+03 0.181E+03 0.190E+03   0.151E+00 -.151E+00 0.617E+00   0.129E-01 -.129E-01 0.127E-01
   -.195E+03 0.195E+03 -.198E+03   0.195E+03 -.195E+03 0.197E+03   -.933E-01 0.933E-01 0.235E+00   0.464E-02 -.464E-02 0.223E-01
   0.174E+03 0.192E+03 0.181E+03   -.174E+03 -.192E+03 -.181E+03   -.116E+00 -.211E+00 0.717E-01   0.228E-01 0.277E-02 -.436E-02
   -.182E+03 -.215E+03 -.215E+03   0.184E+03 0.217E+03 0.217E+03   -.159E+01 -.274E+01 -.274E+01   0.105E-02 0.787E-03 0.787E-03
   -.192E+03 0.185E+03 0.185E+03   0.192E+03 -.185E+03 -.185E+03   0.682E+00 0.219E+00 0.219E+00   0.158E-01 0.135E-01 0.135E-01
   0.194E+03 0.182E+03 -.188E+03   -.194E+03 -.182E+03 0.188E+03   -.141E+00 -.611E-01 0.102E+00   0.289E-02 0.230E-01 0.838E-02
   0.194E+03 -.188E+03 0.182E+03   -.194E+03 0.188E+03 -.182E+03   -.141E+00 0.102E+00 -.611E-01   0.289E-02 0.838E-02 0.230E-01
 -----------------------------------------------------------------------------------------------
   0.156E+00 -.156E+00 -.156E+00   0.256E-12 0.227E-12 0.483E-12   -.201E+00 0.201E+00 0.201E+00   0.445E-01 -.445E-01 -.445E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00642      0.00108      0.00108         0.032947      0.006225      0.006225
      2.38088      7.19424      7.19424        -0.009710      0.012453      0.012453
      4.80028      0.00108      4.79494        -0.006225      0.006225     -0.032947
      4.80028      4.79494      0.00108        -0.006225     -0.032947      0.006225
      7.20985      2.42049      7.19424        -0.012453      0.009710      0.012453
      7.20985      7.19424      2.42049        -0.012453      0.012453      0.009710
      1.42482      3.37654      3.37654        -0.359252      0.359252      0.359252
      1.20637      1.18952      6.01975        -0.010639     -0.027066     -0.020850
      8.38015      8.38991      6.02394        -0.000496     -0.014187      0.000496
      3.62153      1.17983      8.42453         0.016027     -0.016027     -0.021666
      6.00184      8.40225      8.40225         0.010997     -0.010997     -0.010997
      1.21841      3.58296      8.38350        -0.025520      0.025520     -0.029206
      8.38015      6.02394      8.38991        -0.000496      0.000496     -0.014187
      3.61185      3.59499      6.01975         0.027066      0.010639     -0.020850
      6.01418      6.02394      6.02394         0.014187      0.000496      0.000496
      3.62153      8.42453      1.17983         0.016027     -0.021666     -0.016027
      3.61185      6.01975      3.59499         0.027066     -0.020850      0.010639
      1.20637      6.01975      1.18952        -0.010639     -0.020850     -0.027066
      1.21841      8.38350      3.58296        -0.025520     -0.029206      0.025520
      8.38434      3.59499      1.18952         0.020850      0.010639     -0.027066
      8.38434      1.18952      3.59499         0.020850     -0.027066      0.010639
      5.97956      1.17983      1.17983         0.021666     -0.016027     -0.016027
      6.02059      3.58296      3.58296         0.029206      0.025520      0.025520
      1.02937      1.10961      3.77199         0.011783      0.029030     -0.011783
      6.12767      8.27642      6.13888         0.002431     -0.002431     -0.015554
      3.74962      1.05174      1.05174         0.017445     -0.017445     -0.017445
      8.26520      8.27642      8.27642         0.015554     -0.002431     -0.002431
      1.02937      3.77199      1.10961         0.011783     -0.011783      0.029030
      6.12767      6.13888      8.27642         0.002431     -0.015554     -0.002431
      3.69176      3.77199      3.77199        -0.029030     -0.011783     -0.011783
      8.24228      6.16181      6.16181         0.010984     -0.010984     -0.010984
      1.05872      5.85981      8.51162        -0.014780      0.005134     -0.014184
      3.47532      8.28253      3.45183        -0.014838     -0.015529     -0.002570
      1.05872      8.51162      5.85981        -0.014780     -0.014184      0.005134
      3.47748      6.13263      1.32388        -0.003789     -0.026263      0.003789
      3.73447      8.52816      8.52816         0.016229     -0.015060     -0.015060
      1.36945      6.05960      3.43191         0.018048     -0.117675     -0.018048
      3.71900      5.87460      5.87460         0.015267      0.014886      0.014886
      1.34953      8.28253      1.32604         0.002570     -0.015529      0.014838
      5.87593      1.06690      8.52816         0.015060     -0.016229     -0.015060
      3.47748      1.32388      6.13263        -0.003789      0.003789     -0.026263
      8.54427      3.74264      8.51162        -0.005134      0.014780     -0.014184
      1.36945      3.43191      6.05960         0.018048     -0.018048     -0.117675
      8.52949      1.08236      5.87460        -0.014886     -0.015267      0.014886
      1.34953      1.32604      8.28253         0.002570      0.014838     -0.015529
      5.89246      3.74264      5.85981         0.014184      0.014780      0.005134
      3.47532      3.45183      8.28253        -0.014838     -0.002570     -0.015529
      5.89246      5.85981      3.74264         0.014184      0.005134      0.014780
      8.52949      5.87460      1.08236        -0.014886      0.014886     -0.015267
      5.87593      8.52816      1.06690         0.015060     -0.015060     -0.016229
      8.54427      8.51162      3.74264        -0.005134     -0.014184      0.014780
      8.34449      3.43191      3.43191         0.117675     -0.018048     -0.018048
      8.27145      1.32388      1.32388         0.026263      0.003789      0.003789
      6.12156      1.32604      3.45183         0.015529      0.014838     -0.002570
      6.12156      3.45183      1.32604         0.015529     -0.002570      0.014838
 -----------------------------------------------------------------------------------
    total drift:                               -0.000275      0.000275      0.000275


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.89484581 eV

  energy  without entropy=     -299.89484581  energy(sigma->0) =     -299.89484581
 
 d Force = 0.1049999E-01[ 0.812E-02, 0.129E-01]  d Energy = 0.1018750E-01 0.312E-03
 d Force =-0.1512380E+00[-0.194E+00,-0.108E+00]  d Ewald  =-0.1513019E+00 0.638E-04


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


    POTLOK:  cpu time    0.2967: real time    0.2980


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


  energy of chain is (eV)         0.000000 for this image         0.000000
  tangential force (eV/A)         0.662551
  left and right image   0.426277  0.422220 A
 TANGENT                                        CHAIN-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02034      0.01294      0.01294        -0.013479     -0.008574     -0.008574
     -0.00301     -0.00421     -0.00421         0.001995      0.002790      0.002790
     -0.01294      0.01294     -0.02034         0.008574     -0.008574      0.013479
     -0.01294     -0.02034      0.01294         0.008574      0.013479     -0.008574
      0.00421      0.00301     -0.00421        -0.002790     -0.001995      0.002790
      0.00421     -0.00421      0.00301        -0.002790      0.002790     -0.001995
     -0.54876      0.54876      0.54876         0.363582     -0.363582     -0.363582
     -0.00950     -0.00266     -0.01868         0.006295      0.001762      0.012380
     -0.00174     -0.00184      0.00174         0.001150      0.001217     -0.001150
      0.00679     -0.00679     -0.00892        -0.004499      0.004499      0.005913
      0.00067     -0.00067     -0.00067        -0.000441      0.000441      0.000441
     -0.02578      0.02578      0.03873         0.017079     -0.017079     -0.025660
     -0.00174      0.00174     -0.00184         0.001150     -0.001150      0.001217
      0.00266      0.00950     -0.01868        -0.001762     -0.006295      0.012380
      0.00184      0.00174      0.00174        -0.001217     -0.001150     -0.001150
      0.00679     -0.00892     -0.00679        -0.004499      0.005913      0.004499
      0.00266     -0.01868      0.00950        -0.001762      0.012380     -0.006295
     -0.00950     -0.01868     -0.00266         0.006295      0.012380      0.001762
     -0.02578      0.03873      0.02578         0.017079     -0.025660     -0.017079
      0.01868      0.00950     -0.00266        -0.012380     -0.006295      0.001762
      0.01868     -0.00266      0.00950        -0.012380      0.001762     -0.006295
      0.00892     -0.00679     -0.00679        -0.005913      0.004499      0.004499
     -0.03873      0.02578      0.02578         0.025660     -0.017079     -0.017079
      0.01590      0.13504     -0.01590        -0.010532     -0.089470      0.010532
     -0.00446      0.00446     -0.00278         0.002954     -0.002954      0.001843
      0.02022     -0.02022     -0.02022        -0.013399      0.013399      0.013399
      0.00278      0.00446      0.00446        -0.001843     -0.002954     -0.002954
      0.01590     -0.01590      0.13504        -0.010532      0.010532     -0.089470
     -0.00446     -0.00278      0.00446         0.002954      0.001843     -0.002954
     -0.13504     -0.01590     -0.01590         0.089470      0.010532      0.010532
      0.00315     -0.00315     -0.00315        -0.002086      0.002086      0.002086
     -0.00405     -0.00035      0.01911         0.002681      0.000234     -0.012663
     -0.01658      0.00116      0.00659         0.010986     -0.000769     -0.004367
     -0.00405      0.01911     -0.00035         0.002681     -0.012663      0.000234
     -0.00718     -0.01302      0.00718         0.004756      0.008628     -0.004756
      0.00419     -0.00420     -0.00420        -0.002773      0.002782      0.002782
     -0.00242     -0.08017      0.00242         0.001604      0.053117     -0.001604
      0.00644     -0.00643     -0.00643        -0.004268      0.004258      0.004258
     -0.00659      0.00116      0.01658         0.004367     -0.000769     -0.010986
      0.00420     -0.00419     -0.00420        -0.002782      0.002773      0.002782
     -0.00718      0.00718     -0.01302         0.004756     -0.004756      0.008628
      0.00035      0.00405      0.01911        -0.000234     -0.002681     -0.012663
     -0.00242      0.00242     -0.08017         0.001604     -0.001604      0.053117
      0.00643     -0.00644     -0.00643        -0.004258      0.004268      0.004258
     -0.00659      0.01658      0.00116         0.004367     -0.010986     -0.000769
     -0.01911      0.00405     -0.00035         0.012663     -0.002681      0.000234
     -0.01658      0.00659      0.00116         0.010986     -0.004367     -0.000769
     -0.01911     -0.00035      0.00405         0.012663      0.000234     -0.002681
      0.00643     -0.00643     -0.00644        -0.004258      0.004258      0.004268
      0.00420     -0.00420     -0.00419        -0.002782      0.002782      0.002773
      0.00035      0.01911      0.00405        -0.000234     -0.012663     -0.002681
      0.08017      0.00242      0.00242        -0.053117     -0.001604     -0.001604
      0.01302      0.00718      0.00718        -0.008628     -0.004756     -0.004756
     -0.00116      0.01658      0.00659         0.000769     -0.010986     -0.004367
     -0.00116      0.00659      0.01658         0.000769     -0.004367     -0.010986
 -----------------------------------------------------------------------------------
 CHAIN + TOTAL  (eV/Angst)
 ----------------------------------------------
      0.01947     -0.00235     -0.00235
     -0.00772      0.01524      0.01524
      0.00235     -0.00235     -0.01947
      0.00235     -0.01947     -0.00235
     -0.01524      0.00772      0.01524
     -0.01524      0.01524      0.00772
      0.00433     -0.00433     -0.00433
     -0.00434     -0.02530     -0.00847
      0.00065     -0.01297     -0.00065
      0.01153     -0.01153     -0.01575
      0.01056     -0.01056     -0.01056
     -0.00844      0.00844     -0.05487
      0.00065     -0.00065     -0.01297
      0.02530      0.00434     -0.00847
      0.01297     -0.00065     -0.00065
      0.01153     -0.01575     -0.01153
      0.02530     -0.00847      0.00434
     -0.00434     -0.00847     -0.02530
     -0.00844     -0.05487      0.00844
      0.00847      0.00434     -0.02530
      0.00847     -0.02530      0.00434
      0.01575     -0.01153     -0.01153
      0.05487      0.00844      0.00844
      0.00125     -0.06044     -0.00125
      0.00538     -0.00538     -0.01371
      0.00405     -0.00405     -0.00405
      0.01371     -0.00538     -0.00538
      0.00125     -0.00125     -0.06044
      0.00538     -0.01371     -0.00538
      0.06044     -0.00125     -0.00125
      0.00890     -0.00890     -0.00890
     -0.01210      0.00537     -0.02685
     -0.00385     -0.01630     -0.00694
     -0.01210     -0.02685      0.00537
      0.00097     -0.01763     -0.00097
      0.01346     -0.01228     -0.01228
      0.01965     -0.06456     -0.01965
      0.01100      0.01914      0.01914
      0.00694     -0.01630      0.00385
      0.01228     -0.01346     -0.01228
      0.00097     -0.00097     -0.01763
     -0.00537      0.01210     -0.02685
      0.01965     -0.01965     -0.06456
     -0.01914     -0.01100      0.01914
      0.00694      0.00385     -0.01630
      0.02685      0.01210      0.00537
     -0.00385     -0.00694     -0.01630
      0.02685      0.00537      0.01210
     -0.01914      0.01914     -0.01100
      0.01228     -0.01228     -0.01346
     -0.00537     -0.02685      0.01210
      0.06456     -0.01965     -0.01965
      0.01763     -0.00097     -0.00097
      0.01630      0.00385     -0.00694
      0.01630     -0.00694      0.00385
 ----------------------------------------------
 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   43.4321: real time   43.5991
    FEWALD:  cpu time    0.0016: real time    0.0016

 real space projection operators:
  total allocation   :      16170.95 KBytes
  max/ min on nodes  :       1378.92       1316.20

    ORTHCH:  cpu time    1.9001: real time    1.9130
     LOOP+:  cpu time  316.4710: real time  318.1574


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


    POTLOK:  cpu time    0.3606: real time    0.3667
    SETDIJ:  cpu time    0.0269: real time    0.0270
     EDDAV:  cpu time   26.0103: real time   26.1573
 BZINTS: Fermi energy:  6.962423;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.482077
       DOS:  cpu time    0.0030: real time    0.0031
    CHARGE:  cpu time    0.6818: real time    0.6851
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time   27.0885: real time   27.2448

 eigenvalue-minimisations  :  7760
 total energy-change (2. order) : 0.4786387E-01  (-0.1396486E+00)
 number of electron     452.9999983 magnetization       0.0171266
 augmentation part      131.9899023 magnetization       0.0046031

 Broyden mixing:
  rms(total) = 0.64810E-01    rms(broyden)= 0.64449E-01
  rms(prec ) = 0.69664E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.00589620
  -Hartree energ DENC   =    -22802.48024046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.37655863
  PAW double counting   =     63230.42199421   -66074.14103698
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.02434609
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.84698483 eV

  energy without entropy =     -299.84698483  energy(sigma->0) =     -299.84698483


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




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


    POTLOK:  cpu time    0.3083: real time    0.3101
    SETDIJ:  cpu time    0.0275: real time    0.0276
     EDDAV:  cpu time   19.6689: real time   19.7754
 BZINTS: Fermi energy:  6.961680;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.487722
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6998: real time    0.7031
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time   20.7141: real time   20.8259

 eigenvalue-minimisations  :  5544
 total energy-change (2. order) :-0.5617064E-01  (-0.5408107E-01)
 number of electron     452.9999983 magnetization       0.0190606
 augmentation part      132.0162886 magnetization       0.0081859

 Broyden mixing:
  rms(total) = 0.65397E-01    rms(broyden)= 0.65361E-01
  rms(prec ) = 0.90879E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5087
  0.5087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.00589620
  -Hartree energ DENC   =    -22801.94601948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.36275148
  PAW double counting   =     63237.27356131   -66080.89391409
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.69962055
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.90315547 eV

  energy without entropy =     -299.90315547  energy(sigma->0) =     -299.90315547


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




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


    POTLOK:  cpu time    0.3142: real time    0.3160
    SETDIJ:  cpu time    0.0298: real time    0.0300
     EDDAV:  cpu time   21.5381: real time   21.6580
 BZINTS: Fermi energy:  6.958263;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.468656
       DOS:  cpu time    0.0028: real time    0.0028
    CHARGE:  cpu time    0.6763: real time    0.6793
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time   22.5669: real time   22.6919

 eigenvalue-minimisations  :  6184
 total energy-change (2. order) : 0.3894814E-02  (-0.6444585E-02)
 number of electron     452.9999983 magnetization       0.0218917
 augmentation part      131.9903279 magnetization       0.0063048

 Broyden mixing:
  rms(total) = 0.12596E+00    rms(broyden)= 0.12586E+00
  rms(prec ) = 0.18255E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4171
  0.7051  0.1290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.00589620
  -Hartree energ DENC   =    -22802.58240814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.38087103
  PAW double counting   =     63236.97793365   -66080.72193596
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.95380709
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.89926065 eV

  energy without entropy =     -299.89926065  energy(sigma->0) =     -299.89926065


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




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


    POTLOK:  cpu time    0.2718: real time    0.2733
    SETDIJ:  cpu time    0.0269: real time    0.0271
     EDDAV:  cpu time   21.0890: real time   21.2050
 BZINTS: Fermi energy:  6.964758;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.484428
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6882: real time    0.6917
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time   22.0855: real time   22.2067

 eigenvalue-minimisations  :  6056
 total energy-change (2. order) :-0.2645988E-02  (-0.2555038E-02)
 number of electron     452.9999983 magnetization       0.0233277
 augmentation part      131.9825768 magnetization       0.0085791

 Broyden mixing:
  rms(total) = 0.47739E-01    rms(broyden)= 0.47614E-01
  rms(prec ) = 0.66822E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3497
  0.6948  0.2376  0.1168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.00589620
  -Hartree energ DENC   =    -22802.77742927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.38761818
  PAW double counting   =     63235.51448054   -66079.29853776
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.72812418
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.90190664 eV

  energy without entropy =     -299.90190664  energy(sigma->0) =     -299.90190664


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




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


    POTLOK:  cpu time    0.2720: real time    0.2736
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time   21.5250: real time   21.6429
 BZINTS: Fermi energy:  6.962332;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.483137
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6955: real time    0.6992
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time   22.5283: real time   22.6517

 eigenvalue-minimisations  :  6256
 total energy-change (2. order) : 0.2043065E-02  (-0.6216757E-03)
 number of electron     452.9999983 magnetization       0.0272194
 augmentation part      131.9897461 magnetization       0.0126105

 Broyden mixing:
  rms(total) = 0.25210E-01    rms(broyden)= 0.25176E-01
  rms(prec ) = 0.31369E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3983
  0.6542  0.6542  0.1773  0.1075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.00589620
  -Hartree energ DENC   =    -22802.54840271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.38113022
  PAW double counting   =     63234.54628889   -66078.29066838
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.98829745
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.89986358 eV

  energy without entropy =     -299.89986358  energy(sigma->0) =     -299.89986358


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




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


    POTLOK:  cpu time    0.2932: real time    0.2950
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time   20.9841: real time   21.0975
 BZINTS: Fermi energy:  6.960519;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.483628
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6986: real time    0.7019
    MIXING:  cpu time    0.0066: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time   22.0118: real time   22.1305

 eigenvalue-minimisations  :  6104
 total energy-change (2. order) :-0.8201754E-03  (-0.1768782E-03)
 number of electron     452.9999983 magnetization       0.0314890
 augmentation part      132.0114806 magnetization       0.0164772

 Broyden mixing:
  rms(total) = 0.26099E-01    rms(broyden)= 0.26088E-01
  rms(prec ) = 0.34614E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4402
  0.8067  0.8067  0.3234  0.1565  0.1077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.00589620
  -Hartree energ DENC   =    -22801.98247637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.36501483
  PAW double counting   =     63231.68545525   -66075.32190862
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.64685470
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.90068375 eV

  energy without entropy =     -299.90068375  energy(sigma->0) =     -299.90068375


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




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


    POTLOK:  cpu time    0.2777: real time    0.2792
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time   21.7084: real time   21.8276
 BZINTS: Fermi energy:  6.961417;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.484159
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.6896: real time    0.6926
    MIXING:  cpu time    0.0087: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time   22.7136: real time   22.8375

 eigenvalue-minimisations  :  6352
 total energy-change (2. order) : 0.4598819E-04  (-0.1065338E-03)
 number of electron     452.9999983 magnetization       0.0374187
 augmentation part      132.0093794 magnetization       0.0221193

 Broyden mixing:
  rms(total) = 0.14040E-01    rms(broyden)= 0.14029E-01
  rms(prec ) = 0.16850E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6030
  1.2713  1.2713  0.6173  0.1073  0.1553  0.1954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.00589620
  -Hartree energ DENC   =    -22802.07469996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.36776876
  PAW double counting   =     63229.84254681   -66073.48498905
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.55135019
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.90063776 eV

  energy without entropy =     -299.90063776  energy(sigma->0) =     -299.90063776


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




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


    POTLOK:  cpu time    0.3127: real time    0.3152
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   21.6780: real time   21.7965
 BZINTS: Fermi energy:  6.963999;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.484293
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7088: real time    0.7124
    MIXING:  cpu time    0.0089: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time   22.7387: real time   22.8635

 eigenvalue-minimisations  :  6360
 total energy-change (2. order) : 0.4471798E-04  (-0.6102455E-04)
 number of electron     452.9999983 magnetization       0.0422075
 augmentation part      131.9755038 magnetization       0.0246645

 Broyden mixing:
  rms(total) = 0.11642E-01    rms(broyden)= 0.11634E-01
  rms(prec ) = 0.14654E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5919
  1.3723  1.3723  0.6222  0.3242  0.1073  0.1916  0.1535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.00589620
  -Hartree energ DENC   =    -22802.98771751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.39342583
  PAW double counting   =     63229.25130488   -66073.04720693
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.51048517
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.90059305 eV

  energy without entropy =     -299.90059305  energy(sigma->0) =     -299.90059305


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




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


    POTLOK:  cpu time    0.3136: real time    0.3156
    SETDIJ:  cpu time    0.0276: real time    0.0277
     EDDAV:  cpu time   21.3169: real time   21.4360
 BZINTS: Fermi energy:  6.962437;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.484283
       DOS:  cpu time    0.0029: real time    0.0030
    CHARGE:  cpu time    0.6953: real time    0.6988
    MIXING:  cpu time    0.0092: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time   22.3655: real time   22.4903

 eigenvalue-minimisations  :  6328
 total energy-change (2. order) :-0.8703569E-04  (-0.4203134E-04)
 number of electron     452.9999983 magnetization       0.0437869
 augmentation part      131.9939220 magnetization       0.0230429

 Broyden mixing:
  rms(total) = 0.93504E-02    rms(broyden)= 0.93406E-02
  rms(prec ) = 0.10879E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5205
  1.3719  1.3719  0.6240  0.3251  0.1073  0.1916  0.1536  0.0184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.00589620
  -Hartree energ DENC   =    -22802.45890465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.37828562
  PAW double counting   =     63227.73166942   -66071.43355759
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.11825873
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.90068008 eV

  energy without entropy =     -299.90068008  energy(sigma->0) =     -299.90068008


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




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


    POTLOK:  cpu time    0.3141: real time    0.3160
    SETDIJ:  cpu time    0.0269: real time    0.0270
     EDDAV:  cpu time   17.2243: real time   17.3163
 BZINTS: Fermi energy:  6.962121;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.484176
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6843: real time    0.6873
    MIXING:  cpu time    0.0091: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time   18.2617: real time   18.3588

 eigenvalue-minimisations  :  5224
 total energy-change (2. order) : 0.8130506E-04  (-0.9546427E-05)
 number of electron     452.9999983 magnetization       0.0429663
 augmentation part      131.9978337 magnetization       0.0206835

 Broyden mixing:
  rms(total) = 0.87575E-02    rms(broyden)= 0.87549E-02
  rms(prec ) = 0.90664E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5975
  1.4153  1.4153  0.7777  0.6509  0.4357  0.1073  0.1539  0.1917  0.2295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.00589620
  -Hartree energ DENC   =    -22802.36727052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.37584245
  PAW double counting   =     63227.37307697   -66071.05851842
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.22381512
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.90059878 eV

  energy without entropy =     -299.90059878  energy(sigma->0) =     -299.90059878


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




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


    POTLOK:  cpu time    0.2948: real time    0.2965
    SETDIJ:  cpu time    0.0268: real time    0.0270
     EDDAV:  cpu time   10.9032: real time   10.9576
 BZINTS: Fermi energy:  6.962029;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.484198
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6744: real time    0.6775
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time   11.9106: real time   11.9700

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.1207195E-04  (-0.1597113E-05)
 number of electron     452.9999983 magnetization       0.0326023
 augmentation part      131.9993661 magnetization       0.0111861

 Broyden mixing:
  rms(total) = 0.85179E-02    rms(broyden)= 0.85178E-02
  rms(prec ) = 0.88769E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7722
  2.0947  1.9963  1.1934  0.7335  0.7335  0.3157  0.1073  0.1539  0.1906  0.2029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.00589620
  -Hartree energ DENC   =    -22802.33748007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.37499103
  PAW double counting   =     63227.38712097   -66071.06722280
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.25810584
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.90061085 eV

  energy without entropy =     -299.90061085  energy(sigma->0) =     -299.90061085


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2872: real time    0.2892
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time   15.5376: real time   15.6328
 BZINTS: Fermi energy:  6.962435;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.484415
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6525: real time    0.6559
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time   16.5146: real time   16.6152

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) :-0.8221689E-04  (-0.7230646E-04)
 number of electron     452.9999983 magnetization       0.0219548
 augmentation part      131.9943914 magnetization       0.0109523

 Broyden mixing:
  rms(total) = 0.52563E-02    rms(broyden)= 0.52086E-02
  rms(prec ) = 0.57034E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8191
  2.4317  2.3307  0.8994  0.8994  0.9320  0.5486  0.3117  0.1073  0.1539  0.1910
  0.2042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.00589620
  -Hartree energ DENC   =    -22802.43338913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.37861612
  PAW double counting   =     63228.21048339   -66071.93210755
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.12438175
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.90069307 eV

  energy without entropy =     -299.90069307  energy(sigma->0) =     -299.90069307


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2643: real time    0.2658
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time   15.7814: real time   15.8733
 BZINTS: Fermi energy:  6.962305;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.484455
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.6677: real time    0.6711
    MIXING:  cpu time    0.0087: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time   16.7508: real time   16.8479

 eigenvalue-minimisations  :  5600
 total energy-change (2. order) :-0.3684384E-04  (-0.3714112E-04)
 number of electron     452.9999983 magnetization       0.0189816
 augmentation part      131.9959409 magnetization       0.0150649

 Broyden mixing:
  rms(total) = 0.34183E-02    rms(broyden)= 0.33590E-02
  rms(prec ) = 0.41480E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8520
  2.3658  2.4442  1.1203  1.1203  0.9205  0.6416  0.6416  0.3135  0.1073  0.1539
  0.1909  0.2040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.00589620
  -Hartree energ DENC   =    -22802.38200464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.37747141
  PAW double counting   =     63227.92576411   -66071.64522863
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.17681803
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.90072991 eV

  energy without entropy =     -299.90072991  energy(sigma->0) =     -299.90072991


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2775: real time    0.2791
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time   12.8474: real time   12.9228
 BZINTS: Fermi energy:  6.962188;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.484318
       DOS:  cpu time    0.0029: real time    0.0030
    CHARGE:  cpu time    0.6980: real time    0.7016
    MIXING:  cpu time    0.0100: real time    0.0101
    --------------------------------------------
      LOOP:  cpu time   13.8620: real time   13.9428

 eigenvalue-minimisations  :  4232
 total energy-change (2. order) : 0.7623765E-04  (-0.2379067E-05)
 number of electron     452.9999983 magnetization       0.0154481
 augmentation part      131.9974874 magnetization       0.0112449

 Broyden mixing:
  rms(total) = 0.17850E-02    rms(broyden)= 0.17808E-02
  rms(prec ) = 0.20374E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9184
  2.3212  2.4600  1.5271  1.5271  0.9110  0.9110  0.7228  0.5893  0.3136  0.1073
  0.1539  0.1909  0.2041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.00589620
  -Hartree energ DENC   =    -22802.37014367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.37671007
  PAW double counting   =     63226.95434148   -66070.65790030
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.20374710
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.90065367 eV

  energy without entropy =     -299.90065367  energy(sigma->0) =     -299.90065367


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




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2787: real time    0.2803
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    9.6071: real time    9.6628
 BZINTS: Fermi energy:  6.962232;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.484190
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6561: real time    0.6595
    MIXING:  cpu time    0.0086: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time   10.5799: real time   10.6408

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.8273489E-04  (-0.1673518E-05)
 number of electron     452.9999983 magnetization       0.0128422
 augmentation part      131.9968589 magnetization       0.0081731

 Broyden mixing:
  rms(total) = 0.83474E-03    rms(broyden)= 0.83140E-03
  rms(prec ) = 0.89604E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9183
  2.3469  2.5696  1.5522  1.5522  0.9240  0.9240  0.8425  0.6283  0.5474  0.3136
  0.1073  0.1539  0.1909  0.2041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.00589620
  -Hartree energ DENC   =    -22802.40568470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.37727195
  PAW double counting   =     63226.05018697   -66069.74613681
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.17629421
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.90057094 eV

  energy without entropy =     -299.90057094  energy(sigma->0) =     -299.90057094


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




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time    0.2716: real time    0.2733
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    9.2036: real time    9.2565
 BZINTS: Fermi energy:  6.962227;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.484203
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.6516: real time    0.6548
    MIXING:  cpu time    0.0092: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time   10.1647: real time   10.2226

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.1099309E-04  (-0.8398631E-06)
 number of electron     452.9999983 magnetization       0.0116824
 augmentation part      131.9969075 magnetization       0.0083293

 Broyden mixing:
  rms(total) = 0.35695E-03    rms(broyden)= 0.35219E-03
  rms(prec ) = 0.36674E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9103
  2.3514  2.5475  1.6388  1.2740  1.0556  1.0556  0.8567  0.6507  0.6507  0.6036
  0.3136  0.1073  0.1539  0.1909  0.2041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.00589620
  -Hartree energ DENC   =    -22802.40014640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.37711844
  PAW double counting   =     63226.18343332   -66069.87970359
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.18136956
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.90058193 eV

  energy without entropy =     -299.90058193  energy(sigma->0) =     -299.90058193


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




--------------------------------------- Iteration      6(  17)  ---------------------------------------


    POTLOK:  cpu time    0.2630: real time    0.2644
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    8.8975: real time    8.9471
 BZINTS: Fermi energy:  6.962233;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.484200
       DOS:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    9.1892: real time    9.2402

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) : 0.1117922E-05  (-0.9974412E-07)
 number of electron     452.9999983 magnetization       0.0116824
 augmentation part      131.9969075 magnetization       0.0083293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.00589620
  -Hartree energ DENC   =    -22802.40066880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.37714849
  PAW double counting   =     63226.32887148   -66070.02631294
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.17970490
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.90058081 eV

  energy without entropy =     -299.90058081  energy(sigma->0) =     -299.90058081


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406  0.9804  0.9698
  (the norm of the test charge is              1.0000)
       1 -74.4686       2 -74.4096       3 -74.4686       4 -74.4686       5 -74.4096
       6 -74.4096       7 -74.4103       8 -66.6236       9 -66.5927      10 -66.6090
      11 -66.5942      12 -66.4404      13 -66.5927      14 -66.6236      15 -66.5927
      16 -66.6090      17 -66.6236      18 -66.6236      19 -66.4404      20 -66.6236
      21 -66.6236      22 -66.6090      23 -66.4404      24 -85.4016      25 -85.6278
      26 -85.1150      27 -85.6278      28 -85.4016      29 -85.6278      30 -85.4016
      31 -85.0993      32 -85.4618      33 -85.5345      34 -85.4618      35 -85.5174
      36 -85.6083      37 -85.2058      38 -85.4665      39 -85.5345      40 -85.6083
      41 -85.5174      42 -85.4618      43 -85.2058      44 -85.4665      45 -85.5345
      46 -85.4618      47 -85.5345      48 -85.4618      49 -85.4665      50 -85.6083
      51 -85.4618      52 -85.2058      53 -85.5174      54 -85.5345      55 -85.5345
 
 
 
 E-fermi :   6.9622     XC(G=0): -10.6625     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6822      1.00000
      2     -51.6817      1.00000
      3     -51.6817      1.00000
      4     -51.6803      1.00000
      5     -51.6803      1.00000
      6     -51.6798      1.00000
      7     -51.6537      1.00000
      8     -51.6503      1.00000
      9     -51.6503      1.00000
     10     -51.6491      1.00000
     11     -51.6488      1.00000
     12     -51.6488      1.00000
     13     -51.6471      1.00000
     14     -51.6471      1.00000
     15     -51.6468      1.00000
     16     -51.6467      1.00000
     17     -51.6467      1.00000
     18     -51.6456      1.00000
     19     -51.6429      1.00000
     20     -51.6393      1.00000
     21     -51.6393      1.00000
     22     -51.6295      1.00000
     23     -51.6295      1.00000
     24     -51.6282      1.00000
     25     -51.6265      1.00000
     26     -51.6262      1.00000
     27     -51.6262      1.00000
     28     -51.6253      1.00000
     29     -51.6253      1.00000
     30     -51.6249      1.00000
     31     -51.6199      1.00000
     32     -51.6199      1.00000
     33     -51.6084      1.00000
     34     -51.6069      1.00000
     35     -51.6069      1.00000
     36     -51.6052      1.00000
     37     -51.5862      1.00000
     38     -51.5856      1.00000
     39     -51.5856      1.00000
     40     -51.5139      1.00000
     41     -51.5139      1.00000
     42     -51.5139      1.00000
     43     -51.5033      1.00000
     44     -51.5033      1.00000
     45     -51.5033      1.00000
     46     -51.3462      1.00000
     47     -51.3462      1.00000
     48     -51.3462      1.00000
     49      -8.7738      1.00000
     50      -7.9511      1.00000
     51      -7.8930      1.00000
     52      -7.8930      1.00000
     53      -7.8599      1.00000
     54      -7.8297      1.00000
     55      -7.8297      1.00000
     56      -7.1785      1.00000
     57      -6.9234      1.00000
     58      -6.9234      1.00000
     59      -6.8845      1.00000
     60      -6.8845      1.00000
     61      -6.8578      1.00000
     62      -6.7726      1.00000
     63      -6.7726      1.00000
     64      -6.7261      1.00000
     65      -6.7102      1.00000
     66      -6.7102      1.00000
     67      -6.4965      1.00000
     68      -6.4965      1.00000
     69      -6.4888      1.00000
     70      -6.4631      1.00000
     71      -6.3566      1.00000
     72      -6.3566      1.00000
     73      -6.1861      1.00000
     74      -6.1792      1.00000
     75      -6.1679      1.00000
     76      -6.1679      1.00000
     77      -6.0218      1.00000
     78      -5.9298      1.00000
     79      -5.9298      1.00000
     80      -5.7950      1.00000
     81      -1.5720      1.00000
     82      -0.7366      1.00000
     83      -0.4457      1.00000
     84      -0.2332      1.00000
     85      -0.2332      1.00000
     86       0.0742      1.00000
     87       0.0742      1.00000
     88       0.0930      1.00000
     89       0.1298      1.00000
     90       0.1298      1.00000
     91       0.4354      1.00000
     92       0.4354      1.00000
     93       0.4588      1.00000
     94       0.6222      1.00000
     95       0.6222      1.00000
     96       0.8814      1.00000
     97       0.9437      1.00000
     98       0.9437      1.00000
     99       1.0392      1.00000
    100       1.0392      1.00000
    101       1.0577      1.00000
    102       1.1478      1.00000
    103       1.1478      1.00000
    104       1.1713      1.00000
    105       1.3243      1.00000
    106       1.6295      1.00000
    107       1.6295      1.00000
    108       1.7896      1.00000
    109       1.7896      1.00000
    110       1.8635      1.00000
    111       1.8800      1.00000
    112       1.9209      1.00000
    113       1.9209      1.00000
    114       1.9460      1.00000
    115       1.9460      1.00000
    116       1.9777      1.00000
    117       1.9862      1.00000
    118       2.0069      1.00000
    119       2.0069      1.00000
    120       2.0408      1.00000
    121       2.0408      1.00000
    122       2.0560      1.00000
    123       2.1172      1.00000
    124       2.1488      1.00000
    125       2.1488      1.00000
    126       2.1498      1.00000
    127       2.2124      1.00000
    128       2.3067      1.00000
    129       2.3067      1.00000
    130       2.3442      1.00000
    131       2.3442      1.00000
    132       2.4837      1.00000
    133       2.4837      1.00000
    134       2.5433      1.00000
    135       2.5433      1.00000
    136       2.8760      1.00000
    137       2.8760      1.00000
    138       2.8819      1.00000
    139       2.8981      1.00000
    140       2.9213      1.00000
    141       2.9524      1.00000
    142       2.9524      1.00000
    143       2.9525      1.00000
    144       3.0198      1.00000
    145       3.0198      1.00000
    146       3.0529      1.00000
    147       3.1097      1.00000
    148       3.1097      1.00000
    149       3.1242      1.00000
    150       3.1242      1.00000
    151       3.2363      1.00000
    152       3.2387      1.00000
    153       3.2832      1.00000
    154       3.2832      1.00000
    155       3.3891      1.00000
    156       3.3891      1.00000
    157       3.4398      1.00000
    158       3.6269      1.00000
    159       3.7975      1.00000
    160       3.9536      1.00000
    161       3.9536      1.00000
    162       4.1008      1.00000
    163       4.1008      1.00000
    164       4.1452      1.00000
    165       4.1939      1.00000
    166       4.1939      1.00000
    167       4.2177      1.00000
    168       4.4635      1.00000
    169       4.5371      1.00000
    170       4.5371      1.00000
    171       4.6683      1.00000
    172       4.6683      1.00000
    173       4.7056      1.00000
    174       4.8242      1.00000
    175       4.8242      1.00000
    176       4.8349      1.00000
    177       5.1112      1.00000
    178       5.1112      1.00000
    179       5.1172      1.00000
    180       5.1557      1.00000
    181       5.1557      1.00000
    182       5.2841      1.00000
    183       5.2841      1.00000
    184       5.3313      1.00000
    185       5.3590      1.00000
    186       5.5387      1.00000
    187       5.5759      1.00000
    188       5.5759      1.00000
    189       5.6072      1.00000
    190       5.6119      1.00000
    191       5.6148      1.00000
    192       5.6148      1.00000
    193       5.6187      1.00000
    194       5.6187      1.00000
    195       5.6467      1.00000
    196       5.6467      1.00000
    197       5.6479      1.00000
    198       5.6762      1.00000
    199       5.6762      1.00000
    200       5.6878      1.00000
    201       5.7036      1.00000
    202       5.7210      1.00000
    203       5.7210      1.00000
    204       5.7707      1.00000
    205       5.7707      1.00000
    206       5.7737      1.00000
    207       5.7771      1.00000
    208       5.8211      1.00000
    209       5.8211      1.00000
    210       5.8918      1.00000
    211       5.8918      1.00000
    212       5.9753      1.00000
    213       5.9816      1.00000
    214       5.9816      1.00000
    215       6.0398      1.00000
    216       6.0762      1.00000
    217       6.0762      1.00000
    218       6.0884      1.00000
    219       6.2380      1.00000
    220       6.2380      1.00000
    221       6.2967      1.00000
    222       6.3466      1.00000
    223       6.3466      1.00000
    224       6.3601      1.00000
    225       6.3965      1.13990
    226       6.5311      1.21826
    227       6.5999      1.19538
    228       6.5999      1.34142
    229       6.6196      0.92882
    230       6.6196      0.75371
    231       6.7671      0.34719
    232       6.7824      0.25347
    233       6.7824      0.21105
    234       6.9644      0.00000
    235       6.9869      0.00000
    236       6.9869      0.00000
    237       7.9339      0.00000
    238       7.9339      0.00000
    239       7.9870      0.00000
    240       7.9870      0.00000
    241       7.9940      0.00000
    242       8.0230      0.00000
    243       8.0230      0.00000
    244       8.0699      0.00000
    245       8.1076      0.00000
    246       8.1464      0.00000
    247       8.1739      0.00000
    248       8.1739      0.00000
    249       8.2022      0.00000
    250       8.2340      0.00000
    251       8.2340      0.00000
    252       8.3625      0.00000
    253       8.3625      0.00000
    254       8.4424      0.00000
    255       8.4424      0.00000
    256       8.4738      0.00000
    257       8.6320      0.00000
    258       9.0929      0.00000
    259       9.3039      0.00000
    260       9.3039      0.00000
    261       9.8382      0.00000
    262      10.7734      0.00000
    263      10.7734      0.00000
    264      10.9268      0.00000
    265      11.0508      0.00000
    266      11.0508      0.00000
    267      11.1791      0.00000
    268      11.2064      0.00000
    269      11.2064      0.00000
    270      11.4552      0.00000
    271      11.5347      0.00000
    272      11.5347      0.00000
    273      11.6577      0.00000
    274      11.6577      0.00000
    275      11.8098      0.00000
    276      11.9972      0.00000
    277      12.0189      0.00000
    278      12.1749      0.00000
    279      12.1749      0.00000
    280      12.2417      0.00000
    281      12.2417      0.00000
    282      12.4004      0.00000
    283      12.5568      0.00000
    284      12.5975      0.00000
    285      12.5975      0.00000
    286      12.6610      0.00000
    287      12.7195      0.00000
    288      12.7195      0.00000
    289      12.9634      0.00000
    290      12.9634      0.00000
    291      12.9746      0.00000
    292      12.9746      0.00000
    293      13.0312      0.00000
    294      13.0971      0.00000
    295      13.1060      0.00000
    296      13.1060      0.00000
    297      13.1369      0.00000
    298      13.1906      0.00000
    299      13.1906      0.00000
    300      13.3475      0.00000
    301      13.3776      0.00000
    302      13.3776      0.00000
    303      13.6384      0.00000
    304      13.6506      0.00000
    305      13.6506      0.00000
    306      13.7735      0.00000
    307      13.8057      0.00000
    308      13.8057      0.00000
    309      14.4047      0.00000
    310      14.4047      0.00000
    311      14.4318      0.00000
    312      14.4601      0.00000
    313      14.4601      0.00000
    314      14.7541      0.00000
    315      14.7541      0.00000
    316      14.8454      0.00000
    317      14.8931      0.00000
    318      14.9674      0.00000
    319      14.9688      0.00000
    320      14.9688      0.00000
    321      15.0502      0.00000
    322      15.0826      0.00000
    323      15.0826      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6821      1.00000
      2     -51.6817      1.00000
      3     -51.6817      1.00000
      4     -51.6803      1.00000
      5     -51.6803      1.00000
      6     -51.6798      1.00000
      7     -51.6537      1.00000
      8     -51.6503      1.00000
      9     -51.6503      1.00000
     10     -51.6490      1.00000
     11     -51.6488      1.00000
     12     -51.6488      1.00000
     13     -51.6472      1.00000
     14     -51.6471      1.00000
     15     -51.6469      1.00000
     16     -51.6467      1.00000
     17     -51.6466      1.00000
     18     -51.6456      1.00000
     19     -51.6428      1.00000
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    306      13.7346      0.00000
    307      13.7491      0.00000
    308      13.7573      0.00000
    309      13.8362      0.00000
    310      13.9002      0.00000
    311      14.0101      0.00000
    312      14.0794      0.00000
    313      14.2776      0.00000
    314      14.2900      0.00000
    315      14.3716      0.00000
    316      14.5260      0.00000
    317      14.6281      0.00000
    318      14.6517      0.00000
    319      14.7178      0.00000
    320      14.9002      0.00000
    321      14.9016      0.00000
    322      14.9570      0.00000
    323      15.1018      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6821      1.00000
      2     -51.6817      1.00000
      3     -51.6817      1.00000
      4     -51.6802      1.00000
      5     -51.6802      1.00000
      6     -51.6798      1.00000
      7     -51.6537      1.00000
      8     -51.6503      1.00000
      9     -51.6503      1.00000
     10     -51.6491      1.00000
     11     -51.6488      1.00000
     12     -51.6488      1.00000
     13     -51.6471      1.00000
     14     -51.6471      1.00000
     15     -51.6468      1.00000
     16     -51.6467      1.00000
     17     -51.6467      1.00000
     18     -51.6456      1.00000
     19     -51.6429      1.00000
     20     -51.6393      1.00000
     21     -51.6393      1.00000
     22     -51.6295      1.00000
     23     -51.6295      1.00000
     24     -51.6281      1.00000
     25     -51.6265      1.00000
     26     -51.6262      1.00000
     27     -51.6262      1.00000
     28     -51.6253      1.00000
     29     -51.6253      1.00000
     30     -51.6249      1.00000
     31     -51.6199      1.00000
     32     -51.6199      1.00000
     33     -51.6084      1.00000
     34     -51.6069      1.00000
     35     -51.6069      1.00000
     36     -51.6052      1.00000
     37     -51.5862      1.00000
     38     -51.5856      1.00000
     39     -51.5856      1.00000
     40     -51.5139      1.00000
     41     -51.5139      1.00000
     42     -51.5139      1.00000
     43     -51.5033      1.00000
     44     -51.5033      1.00000
     45     -51.5033      1.00000
     46     -51.3462      1.00000
     47     -51.3462      1.00000
     48     -51.3462      1.00000
     49      -8.2913      1.00000
     50      -8.2800      1.00000
     51      -8.2078      1.00000
     52      -8.2078      1.00000
     53      -7.7787      1.00000
     54      -7.7787      1.00000
     55      -7.7040      1.00000
     56      -7.6028      1.00000
     57      -6.8141      1.00000
     58      -6.8028      1.00000
     59      -6.8028      1.00000
     60      -6.7635      1.00000
     61      -6.6222      1.00000
     62      -6.6222      1.00000
     63      -6.5728      1.00000
     64      -6.5728      1.00000
     65      -6.5604      1.00000
     66      -6.5604      1.00000
     67      -6.5279      1.00000
     68      -6.4721      1.00000
     69      -6.4721      1.00000
     70      -6.4622      1.00000
     71      -6.4122      1.00000
     72      -6.4122      1.00000
     73      -6.3753      1.00000
     74      -6.3547      1.00000
     75      -6.3547      1.00000
     76      -6.0863      1.00000
     77      -6.0404      1.00000
     78      -6.0404      1.00000
     79      -5.9405      1.00000
     80      -5.9125      1.00000
     81      -0.7684      1.00000
     82      -0.6168      1.00000
     83      -0.6168      1.00000
     84      -0.5040      1.00000
     85      -0.3837      1.00000
     86      -0.3837      1.00000
     87      -0.0924      1.00000
     88       0.2543      1.00000
     89       0.3460      1.00000
     90       0.3460      1.00000
     91       0.4868      1.00000
     92       0.4868      1.00000
     93       0.4999      1.00000
     94       0.5200      1.00000
     95       0.5364      1.00000
     96       0.5364      1.00000
     97       0.8267      1.00000
     98       0.9429      1.00000
     99       0.9429      1.00000
    100       1.0020      1.00000
    101       1.0546      1.00000
    102       1.0546      1.00000
    103       1.1153      1.00000
    104       1.1153      1.00000
    105       1.1399      1.00000
    106       1.1399      1.00000
    107       1.3919      1.00000
    108       1.4548      1.00000
    109       1.7216      1.00000
    110       1.7216      1.00000
    111       1.8125      1.00000
    112       1.8125      1.00000
    113       1.8146      1.00000
    114       1.8246      1.00000
    115       1.9343      1.00000
    116       1.9640      1.00000
    117       1.9640      1.00000
    118       2.0046      1.00000
    119       2.0046      1.00000
    120       2.0082      1.00000
    121       2.2970      1.00000
    122       2.3582      1.00000
    123       2.3582      1.00000
    124       2.3865      1.00000
    125       2.3865      1.00000
    126       2.4643      1.00000
    127       2.5152      1.00000
    128       2.5152      1.00000
    129       2.5213      1.00000
    130       2.5380      1.00000
    131       2.5380      1.00000
    132       2.5741      1.00000
    133       2.5965      1.00000
    134       2.5965      1.00000
    135       2.6149      1.00000
    136       2.6149      1.00000
    137       2.6202      1.00000
    138       2.7867      1.00000
    139       2.7935      1.00000
    140       2.7935      1.00000
    141       2.8316      1.00000
    142       2.8560      1.00000
    143       2.8740      1.00000
    144       2.8740      1.00000
    145       2.9420      1.00000
    146       2.9420      1.00000
    147       3.0573      1.00000
    148       3.0573      1.00000
    149       3.0856      1.00000
    150       3.0995      1.00000
    151       3.1362      1.00000
    152       3.1362      1.00000
    153       3.3727      1.00000
    154       3.3727      1.00000
    155       3.4146      1.00000
    156       3.6437      1.00000
    157       3.7343      1.00000
    158       3.7384      1.00000
    159       3.7384      1.00000
    160       3.8219      1.00000
    161       3.8219      1.00000
    162       4.0447      1.00000
    163       4.0447      1.00000
    164       4.2990      1.00000
    165       4.4427      1.00000
    166       4.5153      1.00000
    167       4.5714      1.00000
    168       4.5714      1.00000
    169       4.8431      1.00000
    170       4.8840      1.00000
    171       4.8840      1.00000
    172       4.9071      1.00000
    173       4.9865      1.00000
    174       4.9865      1.00000
    175       4.9966      1.00000
    176       4.9966      1.00000
    177       5.1503      1.00000
    178       5.1604      1.00000
    179       5.1604      1.00000
    180       5.2024      1.00000
    181       5.2024      1.00000
    182       5.2073      1.00000
    183       5.2355      1.00000
    184       5.2355      1.00000
    185       5.3327      1.00000
    186       5.3327      1.00000
    187       5.3712      1.00000
    188       5.4095      1.00000
    189       5.5121      1.00000
    190       5.5121      1.00000
    191       5.5283      1.00000
    192       5.5307      1.00000
    193       5.5739      1.00000
    194       5.5739      1.00000
    195       5.6064      1.00000
    196       5.6147      1.00000
    197       5.6147      1.00000
    198       5.6253      1.00000
    199       5.6329      1.00000
    200       5.6329      1.00000
    201       5.6682      1.00000
    202       5.6752      1.00000
    203       5.6752      1.00000
    204       5.6982      1.00000
    205       5.7662      1.00000
    206       5.7662      1.00000
    207       5.7951      1.00000
    208       5.7951      1.00000
    209       5.8057      1.00000
    210       5.8515      1.00000
    211       5.9002      1.00000
    212       5.9002      1.00000
    213       5.9102      1.00000
    214       5.9304      1.00000
    215       5.9304      1.00000
    216       5.9638      1.00000
    217       5.9638      1.00000
    218       5.9732      1.00000
    219       6.0148      1.00000
    220       6.0148      1.00000
    221       6.0316      1.00000
    222       6.0316      1.00000
    223       6.0544      1.00000
    224       6.1029      1.00000
    225       7.1103      0.31114
    226       7.1103      0.15893
    227       7.1196      0.10483
    228       7.1196      0.04321
    229       7.1650      0.01961
    230       7.2893     -0.01891
    231       7.3204     -0.02165
    232       7.4187     -0.02388
    233       7.4187     -0.01756
    234       7.4600      0.00000
    235       7.4600      0.00000
    236       7.5244      0.00000
    237       7.5244      0.00000
    238       7.5523      0.00000
    239       7.5989      0.00000
    240       7.5989      0.00000
    241       7.6196      0.00000
    242       7.7133      0.00000
    243       7.7133      0.00000
    244       7.7513      0.00000
    245       7.8576      0.00000
    246       7.8576      0.00000
    247       7.8779      0.00000
    248       7.9953      0.00000
    249       8.1299      0.00000
    250       8.1299      0.00000
    251       8.1375      0.00000
    252       8.2261      0.00000
    253       8.2352      0.00000
    254       8.2352      0.00000
    255       8.3154      0.00000
    256       8.3154      0.00000
    257       9.0292      0.00000
    258       9.6310      0.00000
    259       9.6310      0.00000
    260       9.8999      0.00000
    261       9.9649      0.00000
    262      10.2322      0.00000
    263      10.2322      0.00000
    264      10.2860      0.00000
    265      10.3213      0.00000
    266      10.3213      0.00000
    267      10.4431      0.00000
    268      10.8607      0.00000
    269      10.8607      0.00000
    270      10.9530      0.00000
    271      10.9530      0.00000
    272      11.1599      0.00000
    273      11.2924      0.00000
    274      11.2924      0.00000
    275      11.6614      0.00000
    276      11.6692      0.00000
    277      11.6692      0.00000
    278      11.7608      0.00000
    279      11.8328      0.00000
    280      11.9769      0.00000
    281      12.0944      0.00000
    282      12.0944      0.00000
    283      12.0997      0.00000
    284      12.0997      0.00000
    285      12.3740      0.00000
    286      12.4039      0.00000
    287      12.6401      0.00000
    288      12.6401      0.00000
    289      12.8260      0.00000
    290      12.8260      0.00000
    291      12.9538      0.00000
    292      13.3099      0.00000
    293      13.3099      0.00000
    294      13.4587      0.00000
    295      13.4745      0.00000
    296      13.4745      0.00000
    297      13.4852      0.00000
    298      13.5389      0.00000
    299      13.6528      0.00000
    300      13.6782      0.00000
    301      13.6782      0.00000
    302      13.7436      0.00000
    303      13.7436      0.00000
    304      13.8405      0.00000
    305      13.8405      0.00000
    306      14.1194      0.00000
    307      14.2445      0.00000
    308      14.5043      0.00000
    309      14.5043      0.00000
    310      14.5910      0.00000
    311      14.5910      0.00000
    312      14.6430      0.00000
    313      14.6833      0.00000
    314      14.6833      0.00000
    315      14.7846      0.00000
    316      14.7846      0.00000
    317      14.8267      0.00000
    318      14.8816      0.00000
    319      15.0123      0.00000
    320      15.0123      0.00000
    321      15.0366      0.00000
    322      15.1143      0.00000
    323      15.2035      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6818      1.00000
      2     -51.6813      1.00000
      3     -51.6813      1.00000
      4     -51.6799      1.00000
      5     -51.6799      1.00000
      6     -51.6794      1.00000
      7     -51.6532      1.00000
      8     -51.6497      1.00000
      9     -51.6497      1.00000
     10     -51.6487      1.00000
     11     -51.6484      1.00000
     12     -51.6484      1.00000
     13     -51.6467      1.00000
     14     -51.6467      1.00000
     15     -51.6464      1.00000
     16     -51.6460      1.00000
     17     -51.6460      1.00000
     18     -51.6449      1.00000
     19     -51.6424      1.00000
     20     -51.6387      1.00000
     21     -51.6387      1.00000
     22     -51.6288      1.00000
     23     -51.6288      1.00000
     24     -51.6274      1.00000
     25     -51.6260      1.00000
     26     -51.6256      1.00000
     27     -51.6256      1.00000
     28     -51.6247      1.00000
     29     -51.6247      1.00000
     30     -51.6243      1.00000
     31     -51.6196      1.00000
     32     -51.6196      1.00000
     33     -51.6079      1.00000
     34     -51.6062      1.00000
     35     -51.6062      1.00000
     36     -51.6048      1.00000
     37     -51.5856      1.00000
     38     -51.5850      1.00000
     39     -51.5850      1.00000
     40     -51.5132      1.00000
     41     -51.5132      1.00000
     42     -51.5131      1.00000
     43     -51.5025      1.00000
     44     -51.5025      1.00000
     45     -51.5025      1.00000
     46     -51.3449      1.00000
     47     -51.3449      1.00000
     48     -51.3448      1.00000
     49      -8.7738      1.00000
     50      -7.9510      1.00000
     51      -7.8929      1.00000
     52      -7.8929      1.00000
     53      -7.8599      1.00000
     54      -7.8296      1.00000
     55      -7.8296      1.00000
     56      -7.1785      1.00000
     57      -6.9233      1.00000
     58      -6.9233      1.00000
     59      -6.8845      1.00000
     60      -6.8845      1.00000
     61      -6.8577      1.00000
     62      -6.7725      1.00000
     63      -6.7725      1.00000
     64      -6.7260      1.00000
     65      -6.7102      1.00000
     66      -6.7102      1.00000
     67      -6.4964      1.00000
     68      -6.4964      1.00000
     69      -6.4888      1.00000
     70      -6.4630      1.00000
     71      -6.3566      1.00000
     72      -6.3566      1.00000
     73      -6.1860      1.00000
     74      -6.1792      1.00000
     75      -6.1679      1.00000
     76      -6.1679      1.00000
     77      -6.0218      1.00000
     78      -5.9298      1.00000
     79      -5.9298      1.00000
     80      -5.7950      1.00000
     81      -1.5719      1.00000
     82      -0.7365      1.00000
     83      -0.4456      1.00000
     84      -0.2331      1.00000
     85      -0.2331      1.00000
     86       0.0743      1.00000
     87       0.0743      1.00000
     88       0.0931      1.00000
     89       0.1299      1.00000
     90       0.1299      1.00000
     91       0.4355      1.00000
     92       0.4355      1.00000
     93       0.4589      1.00000
     94       0.6223      1.00000
     95       0.6223      1.00000
     96       0.8815      1.00000
     97       0.9438      1.00000
     98       0.9438      1.00000
     99       1.0393      1.00000
    100       1.0393      1.00000
    101       1.0578      1.00000
    102       1.1479      1.00000
    103       1.1479      1.00000
    104       1.1714      1.00000
    105       1.3244      1.00000
    106       1.6296      1.00000
    107       1.6296      1.00000
    108       1.7897      1.00000
    109       1.7897      1.00000
    110       1.8635      1.00000
    111       1.8801      1.00000
    112       1.9210      1.00000
    113       1.9210      1.00000
    114       1.9461      1.00000
    115       1.9461      1.00000
    116       1.9779      1.00000
    117       1.9863      1.00000
    118       2.0070      1.00000
    119       2.0070      1.00000
    120       2.0409      1.00000
    121       2.0409      1.00000
    122       2.0562      1.00000
    123       2.1174      1.00000
    124       2.1489      1.00000
    125       2.1489      1.00000
    126       2.1499      1.00000
    127       2.2125      1.00000
    128       2.3069      1.00000
    129       2.3069      1.00000
    130       2.3445      1.00000
    131       2.3445      1.00000
    132       2.4838      1.00000
    133       2.4838      1.00000
    134       2.5435      1.00000
    135       2.5435      1.00000
    136       2.8762      1.00000
    137       2.8762      1.00000
    138       2.8822      1.00000
    139       2.8985      1.00000
    140       2.9214      1.00000
    141       2.9527      1.00000
    142       2.9527      1.00000
    143       2.9528      1.00000
    144       3.0201      1.00000
    145       3.0201      1.00000
    146       3.0531      1.00000
    147       3.1099      1.00000
    148       3.1099      1.00000
    149       3.1246      1.00000
    150       3.1246      1.00000
    151       3.2365      1.00000
    152       3.2389      1.00000
    153       3.2836      1.00000
    154       3.2836      1.00000
    155       3.3894      1.00000
    156       3.3894      1.00000
    157       3.4399      1.00000
    158       3.6271      1.00000
    159       3.7976      1.00000
    160       3.9538      1.00000
    161       3.9538      1.00000
    162       4.1010      1.00000
    163       4.1010      1.00000
    164       4.1453      1.00000
    165       4.1940      1.00000
    166       4.1940      1.00000
    167       4.2179      1.00000
    168       4.4636      1.00000
    169       4.5371      1.00000
    170       4.5371      1.00000
    171       4.6685      1.00000
    172       4.6685      1.00000
    173       4.7058      1.00000
    174       4.8245      1.00000
    175       4.8245      1.00000
    176       4.8351      1.00000
    177       5.1116      1.00000
    178       5.1116      1.00000
    179       5.1175      1.00000
    180       5.1560      1.00000
    181       5.1560      1.00000
    182       5.2845      1.00000
    183       5.2845      1.00000
    184       5.3317      1.00000
    185       5.3593      1.00000
    186       5.5390      1.00000
    187       5.5762      1.00000
    188       5.5762      1.00000
    189       5.6075      1.00000
    190       5.6122      1.00000
    191       5.6151      1.00000
    192       5.6151      1.00000
    193       5.6190      1.00000
    194       5.6190      1.00000
    195       5.6470      1.00000
    196       5.6470      1.00000
    197       5.6484      1.00000
    198       5.6766      1.00000
    199       5.6766      1.00000
    200       5.6880      1.00000
    201       5.7040      1.00000
    202       5.7211      1.00000
    203       5.7211      1.00000
    204       5.7711      1.00000
    205       5.7711      1.00000
    206       5.7740      1.00000
    207       5.7774      1.00000
    208       5.8214      1.00000
    209       5.8214      1.00000
    210       5.8921      1.00000
    211       5.8921      1.00000
    212       5.9756      1.00000
    213       5.9819      1.00000
    214       5.9819      1.00000
    215       6.0405      1.00000
    216       6.0766      1.00000
    217       6.0766      1.00000
    218       6.0887      1.00000
    219       6.2383      1.00000
    220       6.2383      1.00000
    221       6.2971      1.00000
    222       6.3469      1.00000
    223       6.3469      1.00000
    224       6.3607      1.00000
    225       6.3969      1.14064
    226       6.5318      1.21823
    227       6.6004      1.19517
    228       6.6004      1.34073
    229       6.6202      0.92509
    230       6.6202      0.75095
    231       6.7676      0.34491
    232       6.7830      0.25150
    233       6.7830      0.20957
    234       6.9647      0.00000
    235       6.9872      0.00000
    236       6.9872      0.00000
    237       7.9346      0.00000
    238       7.9346      0.00000
    239       7.9875      0.00000
    240       7.9875      0.00000
    241       7.9945      0.00000
    242       8.0237      0.00000
    243       8.0237      0.00000
    244       8.0704      0.00000
    245       8.1080      0.00000
    246       8.1467      0.00000
    247       8.1743      0.00000
    248       8.1743      0.00000
    249       8.2026      0.00000
    250       8.2343      0.00000
    251       8.2343      0.00000
    252       8.3628      0.00000
    253       8.3628      0.00000
    254       8.4428      0.00000
    255       8.4428      0.00000
    256       8.4741      0.00000
    257       8.6322      0.00000
    258       9.0930      0.00000
    259       9.3042      0.00000
    260       9.3042      0.00000
    261       9.8385      0.00000
    262      10.7736      0.00000
    263      10.7736      0.00000
    264      10.9272      0.00000
    265      11.0510      0.00000
    266      11.0510      0.00000
    267      11.1793      0.00000
    268      11.2067      0.00000
    269      11.2067      0.00000
    270      11.4553      0.00000
    271      11.5350      0.00000
    272      11.5350      0.00000
    273      11.6580      0.00000
    274      11.6580      0.00000
    275      11.8102      0.00000
    276      11.9977      0.00000
    277      12.0191      0.00000
    278      12.1752      0.00000
    279      12.1752      0.00000
    280      12.2420      0.00000
    281      12.2420      0.00000
    282      12.4006      0.00000
    283      12.5570      0.00000
    284      12.5977      0.00000
    285      12.5977      0.00000
    286      12.6611      0.00000
    287      12.7197      0.00000
    288      12.7197      0.00000
    289      12.9635      0.00000
    290      12.9635      0.00000
    291      12.9747      0.00000
    292      12.9747      0.00000
    293      13.0313      0.00000
    294      13.0973      0.00000
    295      13.1061      0.00000
    296      13.1061      0.00000
    297      13.1370      0.00000
    298      13.1908      0.00000
    299      13.1908      0.00000
    300      13.3478      0.00000
    301      13.3777      0.00000
    302      13.3777      0.00000
    303      13.6385      0.00000
    304      13.6507      0.00000
    305      13.6507      0.00000
    306      13.7736      0.00000
    307      13.8059      0.00000
    308      13.8059      0.00000
    309      14.4049      0.00000
    310      14.4049      0.00000
    311      14.4320      0.00000
    312      14.4603      0.00000
    313      14.4603      0.00000
    314      14.7543      0.00000
    315      14.7543      0.00000
    316      14.8456      0.00000
    317      14.8933      0.00000
    318      14.9675      0.00000
    319      14.9689      0.00000
    320      14.9689      0.00000
    321      15.0504      0.00000
    322      15.0828      0.00000
    323      15.0828      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6818      1.00000
      2     -51.6813      1.00000
      3     -51.6813      1.00000
      4     -51.6799      1.00000
      5     -51.6799      1.00000
      6     -51.6795      1.00000
      7     -51.6532      1.00000
      8     -51.6497      1.00000
      9     -51.6497      1.00000
     10     -51.6487      1.00000
     11     -51.6484      1.00000
     12     -51.6484      1.00000
     13     -51.6468      1.00000
     14     -51.6467      1.00000
     15     -51.6465      1.00000
     16     -51.6460      1.00000
     17     -51.6460      1.00000
     18     -51.6449      1.00000
     19     -51.6423      1.00000
     20     -51.6387      1.00000
     21     -51.6387      1.00000
     22     -51.6288      1.00000
     23     -51.6288      1.00000
     24     -51.6274      1.00000
     25     -51.6260      1.00000
     26     -51.6256      1.00000
     27     -51.6256      1.00000
     28     -51.6247      1.00000
     29     -51.6247      1.00000
     30     -51.6243      1.00000
     31     -51.6196      1.00000
     32     -51.6196      1.00000
     33     -51.6079      1.00000
     34     -51.6062      1.00000
     35     -51.6062      1.00000
     36     -51.6048      1.00000
     37     -51.5856      1.00000
     38     -51.5850      1.00000
     39     -51.5850      1.00000
     40     -51.5132      1.00000
     41     -51.5131      1.00000
     42     -51.5131      1.00000
     43     -51.5025      1.00000
     44     -51.5025      1.00000
     45     -51.5025      1.00000
     46     -51.3449      1.00000
     47     -51.3448      1.00000
     48     -51.3448      1.00000
     49      -8.5574      1.00000
     50      -8.4893      1.00000
     51      -7.8707      1.00000
     52      -7.8617      1.00000
     53      -7.8572      1.00000
     54      -7.7934      1.00000
     55      -7.3192      1.00000
     56      -7.2946      1.00000
     57      -7.1459      1.00000
     58      -7.1044      1.00000
     59      -7.0957      1.00000
     60      -6.9204      1.00000
     61      -6.7253      1.00000
     62      -6.7186      1.00000
     63      -6.6865      1.00000
     64      -6.6239      1.00000
     65      -6.5989      1.00000
     66      -6.5979      1.00000
     67      -6.5852      1.00000
     68      -6.4574      1.00000
     69      -6.4236      1.00000
     70      -6.3836      1.00000
     71      -6.3207      1.00000
     72      -6.3166      1.00000
     73      -6.2934      1.00000
     74      -6.2705      1.00000
     75      -6.2481      1.00000
     76      -6.0845      1.00000
     77      -6.0159      1.00000
     78      -5.9552      1.00000
     79      -5.9469      1.00000
     80      -5.8481      1.00000
     81      -1.0551      1.00000
     82      -0.9653      1.00000
     83      -0.5526      1.00000
     84      -0.3515      1.00000
     85      -0.1067      1.00000
     86       0.0398      1.00000
     87       0.0674      1.00000
     88       0.1700      1.00000
     89       0.2043      1.00000
     90       0.2374      1.00000
     91       0.2636      1.00000
     92       0.3010      1.00000
     93       0.3813      1.00000
     94       0.3888      1.00000
     95       0.4715      1.00000
     96       0.6349      1.00000
     97       0.7193      1.00000
     98       0.9538      1.00000
     99       1.0908      1.00000
    100       1.1104      1.00000
    101       1.1303      1.00000
    102       1.1826      1.00000
    103       1.3264      1.00000
    104       1.3639      1.00000
    105       1.3816      1.00000
    106       1.4343      1.00000
    107       1.4709      1.00000
    108       1.4968      1.00000
    109       1.5508      1.00000
    110       1.5887      1.00000
    111       1.7365      1.00000
    112       1.7971      1.00000
    113       1.8230      1.00000
    114       1.8258      1.00000
    115       1.8494      1.00000
    116       1.8611      1.00000
    117       1.8762      1.00000
    118       1.9056      1.00000
    119       1.9295      1.00000
    120       2.0862      1.00000
    121       2.2979      1.00000
    122       2.3056      1.00000
    123       2.3249      1.00000
    124       2.3515      1.00000
    125       2.3530      1.00000
    126       2.4643      1.00000
    127       2.4917      1.00000
    128       2.5242      1.00000
    129       2.5327      1.00000
    130       2.5787      1.00000
    131       2.5902      1.00000
    132       2.6018      1.00000
    133       2.6128      1.00000
    134       2.6549      1.00000
    135       2.6551      1.00000
    136       2.7192      1.00000
    137       2.7569      1.00000
    138       2.7805      1.00000
    139       2.8091      1.00000
    140       2.8598      1.00000
    141       2.9160      1.00000
    142       2.9461      1.00000
    143       2.9913      1.00000
    144       3.0305      1.00000
    145       3.0360      1.00000
    146       3.0955      1.00000
    147       3.1136      1.00000
    148       3.1513      1.00000
    149       3.2138      1.00000
    150       3.2738      1.00000
    151       3.2780      1.00000
    152       3.3382      1.00000
    153       3.3463      1.00000
    154       3.4038      1.00000
    155       3.4604      1.00000
    156       3.4673      1.00000
    157       3.5021      1.00000
    158       3.6455      1.00000
    159       3.8571      1.00000
    160       3.8944      1.00000
    161       3.9580      1.00000
    162       4.0056      1.00000
    163       4.0508      1.00000
    164       4.0835      1.00000
    165       4.1064      1.00000
    166       4.1325      1.00000
    167       4.1744      1.00000
    168       4.2029      1.00000
    169       4.2698      1.00000
    170       4.2795      1.00000
    171       4.3354      1.00000
    172       4.3496      1.00000
    173       4.7749      1.00000
    174       4.8057      1.00000
    175       4.8914      1.00000
    176       4.9165      1.00000
    177       5.0914      1.00000
    178       5.1395      1.00000
    179       5.2912      1.00000
    180       5.2977      1.00000
    181       5.3256      1.00000
    182       5.3650      1.00000
    183       5.3747      1.00000
    184       5.3928      1.00000
    185       5.3936      1.00000
    186       5.4527      1.00000
    187       5.4872      1.00000
    188       5.5004      1.00000
    189       5.5287      1.00000
    190       5.5367      1.00000
    191       5.5577      1.00000
    192       5.5689      1.00000
    193       5.5974      1.00000
    194       5.6000      1.00000
    195       5.6212      1.00000
    196       5.6269      1.00000
    197       5.6270      1.00000
    198       5.6323      1.00000
    199       5.6620      1.00000
    200       5.6782      1.00000
    201       5.6790      1.00000
    202       5.6903      1.00000
    203       5.6956      1.00000
    204       5.7271      1.00000
    205       5.7609      1.00000
    206       5.7639      1.00000
    207       5.7671      1.00000
    208       5.7735      1.00000
    209       5.7959      1.00000
    210       5.8208      1.00000
    211       5.8611      1.00000
    212       5.9253      1.00000
    213       5.9404      1.00000
    214       5.9647      1.00000
    215       6.0045      1.00000
    216       6.0151      1.00000
    217       6.1457      1.00000
    218       6.1617      1.00000
    219       6.1723      1.00000
    220       6.1761      1.00000
    221       6.2119      1.00000
    222       6.3128      1.00000
    223       6.3166      1.00000
    224       6.3444      1.00000
    225       6.6280      1.11297
    226       6.7813      0.93570
    227       6.8059      0.83780
    228       6.9355      0.38197
    229       7.0917      0.06414
    230       7.1443      0.03543
    231       7.1765      0.00452
    232       7.2179     -0.00082
    233       7.2624     -0.00302
    234       7.3123      0.00000
    235       7.3488      0.00000
    236       7.4239      0.00000
    237       7.4356      0.00000
    238       7.4964      0.00000
    239       7.5356      0.00000
    240       7.5837      0.00000
    241       7.6315      0.00000
    242       7.6429      0.00000
    243       7.6644      0.00000
    244       7.7029      0.00000
    245       7.8970      0.00000
    246       7.9120      0.00000
    247       7.9326      0.00000
    248       8.0166      0.00000
    249       8.0572      0.00000
    250       8.0886      0.00000
    251       8.1680      0.00000
    252       8.1686      0.00000
    253       8.2122      0.00000
    254       8.2938      0.00000
    255       8.3271      0.00000
    256       8.3596      0.00000
    257       9.4691      0.00000
    258       9.5617      0.00000
    259      10.0244      0.00000
    260      10.0514      0.00000
    261      10.1801      0.00000
    262      10.3460      0.00000
    263      10.4610      0.00000
    264      10.4956      0.00000
    265      10.5739      0.00000
    266      10.7618      0.00000
    267      11.1059      0.00000
    268      11.1365      0.00000
    269      11.2245      0.00000
    270      11.5225      0.00000
    271      11.5472      0.00000
    272      11.6153      0.00000
    273      11.6464      0.00000
    274      11.8171      0.00000
    275      11.8678      0.00000
    276      11.9147      0.00000
    277      11.9422      0.00000
    278      12.1176      0.00000
    279      12.1611      0.00000
    280      12.2121      0.00000
    281      12.4125      0.00000
    282      12.5834      0.00000
    283      12.6701      0.00000
    284      12.7470      0.00000
    285      12.7543      0.00000
    286      12.8021      0.00000
    287      12.8150      0.00000
    288      12.8541      0.00000
    289      12.8593      0.00000
    290      12.8769      0.00000
    291      12.9030      0.00000
    292      13.0472      0.00000
    293      13.0837      0.00000
    294      13.1467      0.00000
    295      13.1724      0.00000
    296      13.2616      0.00000
    297      13.3123      0.00000
    298      13.3289      0.00000
    299      13.3399      0.00000
    300      13.4481      0.00000
    301      13.4552      0.00000
    302      13.5503      0.00000
    303      13.6120      0.00000
    304      13.6718      0.00000
    305      13.6769      0.00000
    306      13.8523      0.00000
    307      13.8564      0.00000
    308      13.8852      0.00000
    309      13.9419      0.00000
    310      13.9582      0.00000
    311      14.0429      0.00000
    312      14.0488      0.00000
    313      14.1573      0.00000
    314      14.2505      0.00000
    315      14.2777      0.00000
    316      14.3358      0.00000
    317      14.3898      0.00000
    318      14.4165      0.00000
    319      14.5395      0.00000
    320      14.5890      0.00000
    321      14.7481      0.00000
    322      14.7663      0.00000
    323      14.9416      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6818      1.00000
      2     -51.6813      1.00000
      3     -51.6813      1.00000
      4     -51.6799      1.00000
      5     -51.6799      1.00000
      6     -51.6795      1.00000
      7     -51.6532      1.00000
      8     -51.6497      1.00000
      9     -51.6497      1.00000
     10     -51.6487      1.00000
     11     -51.6484      1.00000
     12     -51.6484      1.00000
     13     -51.6468      1.00000
     14     -51.6467      1.00000
     15     -51.6465      1.00000
     16     -51.6460      1.00000
     17     -51.6460      1.00000
     18     -51.6449      1.00000
     19     -51.6423      1.00000
     20     -51.6388      1.00000
     21     -51.6387      1.00000
     22     -51.6288      1.00000
     23     -51.6288      1.00000
     24     -51.6274      1.00000
     25     -51.6260      1.00000
     26     -51.6256      1.00000
     27     -51.6256      1.00000
     28     -51.6247      1.00000
     29     -51.6247      1.00000
     30     -51.6244      1.00000
     31     -51.6196      1.00000
     32     -51.6196      1.00000
     33     -51.6079      1.00000
     34     -51.6062      1.00000
     35     -51.6062      1.00000
     36     -51.6048      1.00000
     37     -51.5856      1.00000
     38     -51.5850      1.00000
     39     -51.5850      1.00000
     40     -51.5132      1.00000
     41     -51.5132      1.00000
     42     -51.5131      1.00000
     43     -51.5025      1.00000
     44     -51.5025      1.00000
     45     -51.5025      1.00000
     46     -51.3449      1.00000
     47     -51.3449      1.00000
     48     -51.3448      1.00000
     49      -8.3874      1.00000
     50      -8.2888      1.00000
     51      -8.2865      1.00000
     52      -8.2669      1.00000
     53      -7.5380      1.00000
     54      -7.5192      1.00000
     55      -7.4854      1.00000
     56      -7.4705      1.00000
     57      -7.0963      1.00000
     58      -7.0913      1.00000
     59      -7.0428      1.00000
     60      -6.9337      1.00000
     61      -6.6395      1.00000
     62      -6.6308      1.00000
     63      -6.6157      1.00000
     64      -6.6067      1.00000
     65      -6.5672      1.00000
     66      -6.5607      1.00000
     67      -6.5108      1.00000
     68      -6.4807      1.00000
     69      -6.4676      1.00000
     70      -6.4076      1.00000
     71      -6.3894      1.00000
     72      -6.3591      1.00000
     73      -6.3540      1.00000
     74      -6.2633      1.00000
     75      -6.2465      1.00000
     76      -6.0475      1.00000
     77      -6.0300      1.00000
     78      -6.0264      1.00000
     79      -5.9074      1.00000
     80      -5.8878      1.00000
     81      -0.8170      1.00000
     82      -0.7101      1.00000
     83      -0.6851      1.00000
     84      -0.4811      1.00000
     85      -0.3019      1.00000
     86      -0.2817      1.00000
     87      -0.2394      1.00000
     88       0.2096      1.00000
     89       0.3030      1.00000
     90       0.3433      1.00000
     91       0.3831      1.00000
     92       0.5269      1.00000
     93       0.6107      1.00000
     94       0.6923      1.00000
     95       0.7008      1.00000
     96       0.7276      1.00000
     97       0.8171      1.00000
     98       0.8712      1.00000
     99       0.9456      1.00000
    100       0.9472      1.00000
    101       1.0832      1.00000
    102       1.1185      1.00000
    103       1.1419      1.00000
    104       1.1849      1.00000
    105       1.2043      1.00000
    106       1.2357      1.00000
    107       1.2483      1.00000
    108       1.2617      1.00000
    109       1.3198      1.00000
    110       1.3816      1.00000
    111       1.5203      1.00000
    112       1.5953      1.00000
    113       1.8714      1.00000
    114       1.9177      1.00000
    115       1.9737      1.00000
    116       1.9790      1.00000
    117       2.0243      1.00000
    118       2.0425      1.00000
    119       2.1347      1.00000
    120       2.1711      1.00000
    121       2.2806      1.00000
    122       2.3240      1.00000
    123       2.3850      1.00000
    124       2.4362      1.00000
    125       2.4808      1.00000
    126       2.5348      1.00000
    127       2.5662      1.00000
    128       2.6114      1.00000
    129       2.6386      1.00000
    130       2.6751      1.00000
    131       2.6823      1.00000
    132       2.6984      1.00000
    133       2.7002      1.00000
    134       2.7176      1.00000
    135       2.7263      1.00000
    136       2.7280      1.00000
    137       2.7560      1.00000
    138       2.7728      1.00000
    139       2.8059      1.00000
    140       2.8209      1.00000
    141       2.8629      1.00000
    142       2.8665      1.00000
    143       2.8747      1.00000
    144       2.9229      1.00000
    145       2.9576      1.00000
    146       3.0192      1.00000
    147       3.0474      1.00000
    148       3.0640      1.00000
    149       3.1499      1.00000
    150       3.1614      1.00000
    151       3.2147      1.00000
    152       3.3039      1.00000
    153       3.3250      1.00000
    154       3.3909      1.00000
    155       3.4224      1.00000
    156       3.5195      1.00000
    157       3.7363      1.00000
    158       3.8136      1.00000
    159       3.8871      1.00000
    160       3.9418      1.00000
    161       3.9804      1.00000
    162       3.9859      1.00000
    163       4.0902      1.00000
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    165       4.1330      1.00000
    166       4.1438      1.00000
    167       4.1931      1.00000
    168       4.2040      1.00000
    169       4.2594      1.00000
    170       4.3553      1.00000
    171       4.4043      1.00000
    172       4.4052      1.00000
    173       4.8580      1.00000
    174       4.8860      1.00000
    175       4.9179      1.00000
    176       4.9609      1.00000
    177       5.1756      1.00000
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    179       5.2291      1.00000
    180       5.2427      1.00000
    181       5.2663      1.00000
    182       5.3228      1.00000
    183       5.3630      1.00000
    184       5.4082      1.00000
    185       5.4278      1.00000
    186       5.4490      1.00000
    187       5.4692      1.00000
    188       5.4733      1.00000
    189       5.5569      1.00000
    190       5.5609      1.00000
    191       5.5786      1.00000
    192       5.5886      1.00000
    193       5.5901      1.00000
    194       5.6159      1.00000
    195       5.6295      1.00000
    196       5.6322      1.00000
    197       5.6349      1.00000
    198       5.6542      1.00000
    199       5.6557      1.00000
    200       5.6603      1.00000
    201       5.6696      1.00000
    202       5.6731      1.00000
    203       5.6997      1.00000
    204       5.7049      1.00000
    205       5.7160      1.00000
    206       5.7224      1.00000
    207       5.7447      1.00000
    208       5.7457      1.00000
    209       5.8295      1.00000
    210       5.8417      1.00000
    211       5.8643      1.00000
    212       5.9075      1.00000
    213       5.9158      1.00000
    214       5.9369      1.00000
    215       5.9475      1.00000
    216       5.9519      1.00000
    217       5.9770      1.00000
    218       5.9999      1.00000
    219       6.0163      1.00000
    220       6.0429      1.00000
    221       6.2068      1.00000
    222       6.2254      1.00000
    223       6.2995      1.00000
    224       6.3342      1.00000
    225       7.0528      0.52817
    226       7.1235      0.17800
    227       7.1650      0.06546
    228       7.1841     -0.04594
    229       7.2471     -0.02204
    230       7.2744     -0.01476
    231       7.3177     -0.01940
    232       7.3354     -0.01325
    233       7.3816     -0.01209
    234       7.4095      0.00000
    235       7.4534      0.00000
    236       7.4771      0.00000
    237       7.5529      0.00000
    238       7.6006      0.00000
    239       7.6100      0.00000
    240       7.6152      0.00000
    241       7.6379      0.00000
    242       7.6746      0.00000
    243       7.6958      0.00000
    244       7.7023      0.00000
    245       7.7120      0.00000
    246       7.7475      0.00000
    247       7.7572      0.00000
    248       7.8062      0.00000
    249       7.8548      0.00000
    250       7.8615      0.00000
    251       7.8760      0.00000
    252       7.9294      0.00000
    253       8.0714      0.00000
    254       8.1679      0.00000
    255       8.1785      0.00000
    256       8.2441      0.00000
    257       9.6581      0.00000
    258       9.9526      0.00000
    259      10.0662      0.00000
    260      10.0802      0.00000
    261      10.3477      0.00000
    262      10.3998      0.00000
    263      10.4996      0.00000
    264      10.5265      0.00000
    265      10.6708      0.00000
    266      10.7166      0.00000
    267      10.7278      0.00000
    268      10.8698      0.00000
    269      10.9642      0.00000
    270      10.9648      0.00000
    271      11.1206      0.00000
    272      11.1563      0.00000
    273      11.4086      0.00000
    274      11.6491      0.00000
    275      11.7051      0.00000
    276      11.8233      0.00000
    277      11.9485      0.00000
    278      11.9934      0.00000
    279      12.0714      0.00000
    280      12.1889      0.00000
    281      12.2916      0.00000
    282      12.4206      0.00000
    283      12.5800      0.00000
    284      12.5936      0.00000
    285      12.6856      0.00000
    286      12.8019      0.00000
    287      12.8052      0.00000
    288      12.8450      0.00000
    289      12.8569      0.00000
    290      12.9582      0.00000
    291      13.0127      0.00000
    292      13.0780      0.00000
    293      13.2144      0.00000
    294      13.2426      0.00000
    295      13.2574      0.00000
    296      13.3328      0.00000
    297      13.3345      0.00000
    298      13.3753      0.00000
    299      13.3762      0.00000
    300      13.4284      0.00000
    301      13.4568      0.00000
    302      13.5360      0.00000
    303      13.5411      0.00000
    304      13.5852      0.00000
    305      13.6659      0.00000
    306      13.7348      0.00000
    307      13.7493      0.00000
    308      13.7574      0.00000
    309      13.8364      0.00000
    310      13.9004      0.00000
    311      14.0102      0.00000
    312      14.0796      0.00000
    313      14.2777      0.00000
    314      14.2902      0.00000
    315      14.3717      0.00000
    316      14.5261      0.00000
    317      14.6282      0.00000
    318      14.6518      0.00000
    319      14.7179      0.00000
    320      14.9003      0.00000
    321      14.9017      0.00000
    322      14.9572      0.00000
    323      15.1019      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6818      1.00000
      2     -51.6813      1.00000
      3     -51.6813      1.00000
      4     -51.6799      1.00000
      5     -51.6799      1.00000
      6     -51.6795      1.00000
      7     -51.6532      1.00000
      8     -51.6497      1.00000
      9     -51.6497      1.00000
     10     -51.6487      1.00000
     11     -51.6484      1.00000
     12     -51.6484      1.00000
     13     -51.6467      1.00000
     14     -51.6467      1.00000
     15     -51.6464      1.00000
     16     -51.6460      1.00000
     17     -51.6460      1.00000
     18     -51.6449      1.00000
     19     -51.6424      1.00000
     20     -51.6387      1.00000
     21     -51.6387      1.00000
     22     -51.6288      1.00000
     23     -51.6288      1.00000
     24     -51.6274      1.00000
     25     -51.6260      1.00000
     26     -51.6256      1.00000
     27     -51.6256      1.00000
     28     -51.6247      1.00000
     29     -51.6247      1.00000
     30     -51.6243      1.00000
     31     -51.6196      1.00000
     32     -51.6196      1.00000
     33     -51.6079      1.00000
     34     -51.6062      1.00000
     35     -51.6062      1.00000
     36     -51.6048      1.00000
     37     -51.5856      1.00000
     38     -51.5850      1.00000
     39     -51.5850      1.00000
     40     -51.5132      1.00000
     41     -51.5131      1.00000
     42     -51.5131      1.00000
     43     -51.5025      1.00000
     44     -51.5025      1.00000
     45     -51.5025      1.00000
     46     -51.3449      1.00000
     47     -51.3449      1.00000
     48     -51.3449      1.00000
     49      -8.2912      1.00000
     50      -8.2799      1.00000
     51      -8.2078      1.00000
     52      -8.2078      1.00000
     53      -7.7786      1.00000
     54      -7.7786      1.00000
     55      -7.7040      1.00000
     56      -7.6027      1.00000
     57      -6.8140      1.00000
     58      -6.8028      1.00000
     59      -6.8028      1.00000
     60      -6.7635      1.00000
     61      -6.6222      1.00000
     62      -6.6222      1.00000
     63      -6.5728      1.00000
     64      -6.5728      1.00000
     65      -6.5604      1.00000
     66      -6.5604      1.00000
     67      -6.5279      1.00000
     68      -6.4721      1.00000
     69      -6.4721      1.00000
     70      -6.4621      1.00000
     71      -6.4122      1.00000
     72      -6.4122      1.00000
     73      -6.3753      1.00000
     74      -6.3547      1.00000
     75      -6.3547      1.00000
     76      -6.0863      1.00000
     77      -6.0404      1.00000
     78      -6.0404      1.00000
     79      -5.9405      1.00000
     80      -5.9125      1.00000
     81      -0.7682      1.00000
     82      -0.6167      1.00000
     83      -0.6167      1.00000
     84      -0.5039      1.00000
     85      -0.3836      1.00000
     86      -0.3836      1.00000
     87      -0.0923      1.00000
     88       0.2544      1.00000
     89       0.3461      1.00000
     90       0.3461      1.00000
     91       0.4869      1.00000
     92       0.4869      1.00000
     93       0.5000      1.00000
     94       0.5201      1.00000
     95       0.5364      1.00000
     96       0.5364      1.00000
     97       0.8268      1.00000
     98       0.9430      1.00000
     99       0.9430      1.00000
    100       1.0022      1.00000
    101       1.0547      1.00000
    102       1.0547      1.00000
    103       1.1154      1.00000
    104       1.1154      1.00000
    105       1.1400      1.00000
    106       1.1400      1.00000
    107       1.3920      1.00000
    108       1.4549      1.00000
    109       1.7217      1.00000
    110       1.7217      1.00000
    111       1.8127      1.00000
    112       1.8127      1.00000
    113       1.8147      1.00000
    114       1.8247      1.00000
    115       1.9345      1.00000
    116       1.9642      1.00000
    117       1.9642      1.00000
    118       2.0048      1.00000
    119       2.0048      1.00000
    120       2.0084      1.00000
    121       2.2971      1.00000
    122       2.3584      1.00000
    123       2.3584      1.00000
    124       2.3866      1.00000
    125       2.3866      1.00000
    126       2.4645      1.00000
    127       2.5154      1.00000
    128       2.5154      1.00000
    129       2.5214      1.00000
    130       2.5381      1.00000
    131       2.5381      1.00000
    132       2.5744      1.00000
    133       2.5968      1.00000
    134       2.5968      1.00000
    135       2.6152      1.00000
    136       2.6152      1.00000
    137       2.6206      1.00000
    138       2.7870      1.00000
    139       2.7937      1.00000
    140       2.7937      1.00000
    141       2.8319      1.00000
    142       2.8564      1.00000
    143       2.8743      1.00000
    144       2.8743      1.00000
    145       2.9424      1.00000
    146       2.9424      1.00000
    147       3.0575      1.00000
    148       3.0575      1.00000
    149       3.0858      1.00000
    150       3.0998      1.00000
    151       3.1363      1.00000
    152       3.1363      1.00000
    153       3.3728      1.00000
    154       3.3728      1.00000
    155       3.4148      1.00000
    156       3.6438      1.00000
    157       3.7345      1.00000
    158       3.7386      1.00000
    159       3.7386      1.00000
    160       3.8221      1.00000
    161       3.8221      1.00000
    162       4.0449      1.00000
    163       4.0449      1.00000
    164       4.2993      1.00000
    165       4.4427      1.00000
    166       4.5153      1.00000
    167       4.5714      1.00000
    168       4.5714      1.00000
    169       4.8432      1.00000
    170       4.8841      1.00000
    171       4.8841      1.00000
    172       4.9073      1.00000
    173       4.9866      1.00000
    174       4.9866      1.00000
    175       4.9967      1.00000
    176       4.9967      1.00000
    177       5.1507      1.00000
    178       5.1608      1.00000
    179       5.1608      1.00000
    180       5.2028      1.00000
    181       5.2028      1.00000
    182       5.2076      1.00000
    183       5.2359      1.00000
    184       5.2359      1.00000
    185       5.3330      1.00000
    186       5.3330      1.00000
    187       5.3714      1.00000
    188       5.4098      1.00000
    189       5.5124      1.00000
    190       5.5124      1.00000
    191       5.5287      1.00000
    192       5.5310      1.00000
    193       5.5742      1.00000
    194       5.5742      1.00000
    195       5.6067      1.00000
    196       5.6150      1.00000
    197       5.6150      1.00000
    198       5.6257      1.00000
    199       5.6333      1.00000
    200       5.6333      1.00000
    201       5.6685      1.00000
    202       5.6755      1.00000
    203       5.6755      1.00000
    204       5.6986      1.00000
    205       5.7664      1.00000
    206       5.7664      1.00000
    207       5.7954      1.00000
    208       5.7954      1.00000
    209       5.8062      1.00000
    210       5.8518      1.00000
    211       5.9005      1.00000
    212       5.9005      1.00000
    213       5.9104      1.00000
    214       5.9307      1.00000
    215       5.9307      1.00000
    216       5.9641      1.00000
    217       5.9641      1.00000
    218       5.9736      1.00000
    219       6.0152      1.00000
    220       6.0152      1.00000
    221       6.0318      1.00000
    222       6.0318      1.00000
    223       6.0548      1.00000
    224       6.1032      1.00000
    225       7.1114      0.30804
    226       7.1114      0.15646
    227       7.1202      0.10323
    228       7.1202      0.04234
    229       7.1656      0.01927
    230       7.2900     -0.01903
    231       7.3211     -0.02160
    232       7.4193     -0.02375
    233       7.4193     -0.01748
    234       7.4605      0.00000
    235       7.4605      0.00000
    236       7.5248      0.00000
    237       7.5248      0.00000
    238       7.5529      0.00000
    239       7.5994      0.00000
    240       7.5994      0.00000
    241       7.6202      0.00000
    242       7.7137      0.00000
    243       7.7137      0.00000
    244       7.7517      0.00000
    245       7.8580      0.00000
    246       7.8580      0.00000
    247       7.8784      0.00000
    248       7.9956      0.00000
    249       8.1303      0.00000
    250       8.1303      0.00000
    251       8.1379      0.00000
    252       8.2266      0.00000
    253       8.2356      0.00000
    254       8.2356      0.00000
    255       8.3157      0.00000
    256       8.3157      0.00000
    257       9.0294      0.00000
    258       9.6313      0.00000
    259       9.6313      0.00000
    260       9.9001      0.00000
    261       9.9651      0.00000
    262      10.2324      0.00000
    263      10.2324      0.00000
    264      10.2864      0.00000
    265      10.3215      0.00000
    266      10.3215      0.00000
    267      10.4433      0.00000
    268      10.8610      0.00000
    269      10.8610      0.00000
    270      10.9533      0.00000
    271      10.9533      0.00000
    272      11.1602      0.00000
    273      11.2926      0.00000
    274      11.2926      0.00000
    275      11.6616      0.00000
    276      11.6694      0.00000
    277      11.6694      0.00000
    278      11.7609      0.00000
    279      11.8330      0.00000
    280      11.9771      0.00000
    281      12.0946      0.00000
    282      12.0946      0.00000
    283      12.0998      0.00000
    284      12.0998      0.00000
    285      12.3741      0.00000
    286      12.4040      0.00000
    287      12.6403      0.00000
    288      12.6403      0.00000
    289      12.8262      0.00000
    290      12.8262      0.00000
    291      12.9540      0.00000
    292      13.3101      0.00000
    293      13.3101      0.00000
    294      13.4589      0.00000
    295      13.4746      0.00000
    296      13.4746      0.00000
    297      13.4854      0.00000
    298      13.5390      0.00000
    299      13.6529      0.00000
    300      13.6783      0.00000
    301      13.6783      0.00000
    302      13.7438      0.00000
    303      13.7438      0.00000
    304      13.8406      0.00000
    305      13.8406      0.00000
    306      14.1196      0.00000
    307      14.2447      0.00000
    308      14.5045      0.00000
    309      14.5045      0.00000
    310      14.5911      0.00000
    311      14.5911      0.00000
    312      14.6431      0.00000
    313      14.6834      0.00000
    314      14.6834      0.00000
    315      14.7847      0.00000
    316      14.7847      0.00000
    317      14.8268      0.00000
    318      14.8817      0.00000
    319      15.0124      0.00000
    320      15.0124      0.00000
    321      15.0368      0.00000
    322      15.1145      0.00000
    323      15.2037      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.503  14.494  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 14.494  24.708  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 -0.000  -0.000   1.983   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.000  -0.001   5.731   0.000   0.000  16.468   0.000   0.000
 -0.000  -0.001   0.000   5.731   0.000   0.000  16.468   0.000
 -0.000  -0.001   0.000   0.000   5.731   0.000   0.000  16.468
 pseudopotential strength for first ion, spin component:           2
  8.503  14.494  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 14.494  24.708  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001
 -0.000  -0.000   1.983   0.000   0.000   5.731   0.000   0.000
 -0.000  -0.000   0.000   1.983   0.000   0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.000  -0.001   5.731   0.000   0.000  16.468   0.000   0.000
 -0.000  -0.001   0.000   5.731   0.000   0.000  16.468   0.000
 -0.000  -0.001   0.000   0.000   5.731   0.000   0.000  16.468
 total augmentation occupancy for first ion, spin component:           1
  3.682  -1.025   0.006   0.006  -0.001  -0.001  -0.001   0.000
 -1.025   0.339  -0.001  -0.001   0.002   0.000   0.000  -0.000
  0.006  -0.001   1.213  -0.005  -0.014  -0.086   0.000   0.001
  0.006  -0.001  -0.005   1.213  -0.014   0.000  -0.086   0.001
 -0.001   0.002  -0.014  -0.014   1.230   0.001   0.001  -0.087
 -0.001   0.000  -0.086   0.000   0.001   0.007  -0.000  -0.000
 -0.001   0.000   0.000  -0.086   0.001  -0.000   0.007  -0.000
  0.000  -0.000   0.001   0.001  -0.087  -0.000  -0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.387   0.360   0.000   0.747
    2        0.387   0.362   0.000   0.749
    3        0.386   0.361   0.000   0.746
    4        0.386   0.361   0.000   0.747
    5        0.386   0.363   0.000   0.749
    6        0.386   0.362   0.000   0.748
    7        0.407   0.290   0.000   0.697
    8        0.421   6.530   7.372  14.322
    9        0.420   6.523   7.402  14.344
   10        0.421   6.525   7.385  14.332
   11        0.414   6.515   7.433  14.362
   12        0.400   6.470   7.476  14.346
   13        0.420   6.523   7.379  14.322
   14        0.421   6.529   7.435  14.385
   15        0.419   6.522   7.473  14.413
   16        0.421   6.525   7.406  14.352
   17        0.420   6.529   7.453  14.403
   18        0.421   6.530   7.361  14.312
   19        0.399   6.474   7.414  14.287
   20        0.421   6.529   7.410  14.360
   21        0.420   6.529   7.438  14.388
   22        0.420   6.524   7.470  14.414
   23        0.397   6.480   7.358  14.236
   24        1.337   2.364   0.000   3.702
   25        1.327   2.388   0.000   3.715
   26        1.357   2.303   0.000   3.660
   27        1.326   2.381   0.000   3.707
   28        1.339   2.359   0.000   3.698
   29        1.327   2.386   0.000   3.712
   30        1.335   2.378   0.000   3.712
   31        1.359   2.297   0.000   3.656
   32        1.327   2.388   0.000   3.715
   33        1.326   2.389   0.000   3.714
   34        1.327   2.387   0.000   3.715
   35        1.329   2.386   0.000   3.715
   36        1.328   2.379   0.000   3.707
   37        1.350   2.311   0.000   3.661
   38        1.330   2.387   0.000   3.716
   39        1.326   2.386   0.000   3.712
   40        1.328   2.383   0.000   3.711
   41        1.328   2.386   0.000   3.714
   42        1.327   2.387   0.000   3.714
   43        1.350   2.314   0.000   3.664
   44        1.329   2.386   0.000   3.715
   45        1.326   2.387   0.000   3.713
   46        1.329   2.390   0.000   3.719
   47        1.326   2.389   0.000   3.715
   48        1.329   2.391   0.000   3.719
   49        1.327   2.385   0.000   3.712
   50        1.329   2.385   0.000   3.714
   51        1.327   2.387   0.000   3.714
   52        1.348   2.321   0.000   3.669
   53        1.330   2.385   0.000   3.714
   54        1.327   2.391   0.000   3.718
   55        1.327   2.390   0.000   3.717
--------------------------------------------------
tot         52.014 182.642 118.665 353.322
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.001   0.001
   10        0.000   0.000   0.001   0.001
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.003   0.003
   13        0.000   0.000   0.001   0.001
   14        0.000   0.000   0.001   0.001
   15        0.000   0.000  -0.001  -0.001
   16       -0.000  -0.000   0.001   0.001
   17        0.000  -0.000   0.001   0.001
   18       -0.000   0.000   0.000   0.000
   19       -0.000   0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000  -0.000   0.000   0.000
   22        0.000   0.000  -0.001  -0.001
   23        0.000   0.000  -0.001  -0.001
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000   0.000
   39        0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000   0.000   0.000  -0.000
   45        0.000  -0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000  -0.000   0.000  -0.000
   49        0.000  -0.000   0.000  -0.000
   50        0.000  -0.000   0.000   0.000
   51        0.000  -0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000  -0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.008   0.008
 
    CHARGE:  cpu time    0.6556: real time    0.6588
    FORLOC:  cpu time    0.0522: real time    0.0524
    FORNL :  cpu time    3.5676: real time    3.5863
    STRESS:  cpu time   10.7195: real time   10.7758
    FORCOR:  cpu time    0.3099: real time    0.3112
    FORHAR:  cpu time    0.0780: real time    0.0783
    MIXING:  cpu time    0.0097: real time    0.0097
    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   -9876.39037 -9876.39037 -9876.39037   242.87901  -242.87901   242.87901
  Hartree  7600.79995  7600.79995  7600.79995   155.18466  -155.18466   155.18466
  E(xc)   -2320.22683 -2320.22683 -2320.22683     0.12980    -0.12980     0.12980
  Local   -5104.85795 -5104.85795 -5104.85795  -392.91837   392.91837  -392.91837
  n-local  1921.18173  1925.23304  1929.66630     0.82111    -0.59619     0.63676
  augment  1768.76071  1768.76071  1768.76071    -0.89397     0.89397    -0.89397
  Kinetic  4719.99051  4739.73750  4747.34381    -5.78843     6.74039    -6.07082
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.95641    -0.95641    -0.95641    -1.13407     1.13407    -1.13407
  in kB      -1.73050    -1.73050    -1.73050    -2.05195     2.05195    -2.05195
  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
 -----------------------------------------------------------------------------------------------
   -.247E+01 -.234E+01 -.234E+01   0.253E+01 0.243E+01 0.243E+01   -.217E-01 -.892E-01 -.892E-01   0.360E-04 0.528E-04 0.528E-04
   0.223E+01 0.227E+01 0.227E+01   -.251E+01 -.248E+01 -.248E+01   0.279E+00 0.209E+00 0.209E+00   0.298E-04 0.300E-05 0.300E-05
   0.234E+01 -.234E+01 0.247E+01   -.243E+01 0.243E+01 -.253E+01   0.892E-01 -.892E-01 0.217E-01   -.528E-04 0.528E-04 -.360E-04
   0.234E+01 0.247E+01 -.234E+01   -.243E+01 -.253E+01 0.243E+01   0.892E-01 0.217E-01 -.892E-01   -.528E-04 -.360E-04 0.528E-04
   -.227E+01 -.223E+01 0.227E+01   0.248E+01 0.251E+01 -.248E+01   -.209E+00 -.279E+00 0.209E+00   -.300E-05 -.298E-04 0.300E-05
   -.227E+01 0.227E+01 -.223E+01   0.248E+01 -.248E+01 0.251E+01   -.209E+00 0.209E+00 -.279E+00   -.300E-05 0.300E-05 -.298E-04
   -.605E+01 0.605E+01 0.605E+01   0.691E+01 -.691E+01 -.691E+01   -.122E+01 0.122E+01 0.122E+01   0.808E-04 -.808E-04 -.808E-04
   0.858E+01 0.222E+02 -.502E+01   -.864E+01 -.205E+02 0.420E+01   0.533E-01 -.169E+01 0.794E+00   0.816E-04 0.342E-03 0.124E-03
   -.402E+02 -.169E+02 0.402E+02   0.404E+02 0.144E+02 -.404E+02   -.154E+00 0.252E+01 0.154E+00   -.115E-05 0.227E-03 0.115E-05
   0.331E+02 -.331E+02 0.151E+02   -.331E+02 0.331E+02 -.125E+02   0.252E-01 -.252E-01 -.262E+01   -.663E-03 0.663E-03 0.168E-03
   -.140E+00 0.140E+00 0.140E+00   0.940E-01 -.940E-01 -.940E-01   0.560E-01 -.560E-01 -.560E-01   0.524E-03 -.524E-03 -.524E-03
   0.183E+02 -.183E+02 -.719E+01   -.183E+02 0.183E+02 0.587E+01   -.438E-01 0.438E-01 0.130E+01   0.170E-03 -.170E-03 0.146E-03
   -.402E+02 0.402E+02 -.169E+02   0.404E+02 -.404E+02 0.144E+02   -.154E+00 0.154E+00 0.252E+01   -.115E-05 0.115E-05 0.227E-03
   -.222E+02 -.858E+01 -.502E+01   0.205E+02 0.864E+01 0.420E+01   0.169E+01 -.533E-01 0.794E+00   -.342E-03 -.816E-04 0.124E-03
   0.169E+02 0.402E+02 0.402E+02   -.144E+02 -.404E+02 -.404E+02   -.252E+01 0.154E+00 0.154E+00   -.227E-03 0.115E-05 0.115E-05
   0.331E+02 0.151E+02 -.331E+02   -.331E+02 -.125E+02 0.331E+02   0.252E-01 -.262E+01 -.252E-01   -.663E-03 0.168E-03 0.663E-03
   -.222E+02 -.502E+01 -.858E+01   0.205E+02 0.420E+01 0.864E+01   0.169E+01 0.794E+00 -.533E-01   -.342E-03 0.124E-03 -.816E-04
   0.858E+01 -.502E+01 0.222E+02   -.864E+01 0.420E+01 -.205E+02   0.533E-01 0.794E+00 -.169E+01   0.816E-04 0.124E-03 0.342E-03
   0.183E+02 -.719E+01 -.183E+02   -.183E+02 0.587E+01 0.183E+02   -.438E-01 0.130E+01 0.438E-01   0.170E-03 0.146E-03 -.170E-03
   0.502E+01 -.858E+01 0.222E+02   -.420E+01 0.864E+01 -.205E+02   -.794E+00 -.533E-01 -.169E+01   -.124E-03 -.816E-04 0.342E-03
   0.502E+01 0.222E+02 -.858E+01   -.420E+01 -.205E+02 0.864E+01   -.794E+00 -.169E+01 -.533E-01   -.124E-03 0.342E-03 -.816E-04
   -.151E+02 -.331E+02 -.331E+02   0.125E+02 0.331E+02 0.331E+02   0.262E+01 -.252E-01 -.252E-01   -.168E-03 0.663E-03 0.663E-03
   0.719E+01 -.183E+02 -.183E+02   -.587E+01 0.183E+02 0.183E+02   -.130E+01 0.438E-01 0.438E-01   -.146E-03 -.170E-03 -.170E-03
   -.204E+03 -.165E+03 0.204E+03   0.205E+03 0.165E+03 -.205E+03   -.137E+01 -.286E+00 0.137E+01   0.144E-03 0.255E-03 -.144E-03
   0.193E+03 -.193E+03 0.199E+03   -.193E+03 0.193E+03 -.199E+03   0.913E-01 -.913E-01 -.201E+00   -.724E-04 0.724E-04 0.138E-03
   0.220E+03 -.220E+03 -.220E+03   -.223E+03 0.223E+03 0.223E+03   0.318E+01 -.318E+01 -.318E+01   -.149E-03 0.149E-03 0.149E-03
   -.199E+03 -.193E+03 -.193E+03   0.199E+03 0.193E+03 0.193E+03   0.201E+00 -.913E-01 -.913E-01   -.138E-03 0.724E-04 0.724E-04
   -.204E+03 0.204E+03 -.165E+03   0.205E+03 -.205E+03 0.165E+03   -.137E+01 0.137E+01 -.286E+00   0.144E-03 -.144E-03 0.255E-03
   0.193E+03 0.199E+03 -.193E+03   -.193E+03 -.199E+03 0.193E+03   0.913E-01 -.201E+00 -.913E-01   -.724E-04 0.138E-03 0.724E-04
   0.165E+03 0.204E+03 0.204E+03   -.165E+03 -.205E+03 -.205E+03   0.286E+00 0.137E+01 0.137E+01   -.255E-03 -.144E-03 -.144E-03
   -.221E+03 0.221E+03 0.221E+03   0.224E+03 -.224E+03 -.224E+03   -.337E+01 0.337E+01 0.337E+01   0.393E-04 -.393E-04 -.393E-04
   -.181E+03 -.174E+03 0.191E+03   0.181E+03 0.174E+03 -.191E+03   -.849E-01 0.111E+00 -.201E+00   0.257E-03 0.350E-04 0.282E-03
   -.181E+03 -.195E+03 -.188E+03   0.181E+03 0.194E+03 0.188E+03   0.731E-01 0.165E+00 0.918E-01   -.111E-03 0.249E-03 -.236E-03
   -.181E+03 0.191E+03 -.174E+03   0.181E+03 -.191E+03 0.174E+03   -.849E-01 -.201E+00 0.111E+00   0.257E-03 0.282E-03 0.350E-04
   -.185E+03 0.193E+03 0.185E+03   0.185E+03 -.192E+03 -.185E+03   -.218E+00 -.674E+00 0.218E+00   -.578E-04 0.125E-03 0.578E-04
   0.198E+03 0.195E+03 0.195E+03   -.198E+03 -.195E+03 -.195E+03   -.237E+00 0.113E+00 0.113E+00   -.612E-03 0.148E-03 0.148E-03
   0.214E+03 0.182E+03 -.214E+03   -.217E+03 -.184E+03 0.217E+03   0.273E+01 0.159E+01 -.273E+01   -.243E-04 0.636E-03 0.243E-04
   0.191E+03 -.181E+03 -.181E+03   -.190E+03 0.181E+03 0.181E+03   -.628E+00 -.168E+00 -.168E+00   -.370E-03 -.194E-03 -.194E-03
   0.188E+03 -.195E+03 0.181E+03   -.188E+03 0.194E+03 -.181E+03   -.918E-01 0.165E+00 -.731E-01   0.236E-03 0.249E-03 0.111E-03
   -.195E+03 -.198E+03 0.195E+03   0.195E+03 0.198E+03 -.195E+03   -.113E+00 0.237E+00 0.113E+00   -.148E-03 0.612E-03 0.148E-03
   -.185E+03 0.185E+03 0.193E+03   0.185E+03 -.185E+03 -.192E+03   -.218E+00 0.218E+00 -.674E+00   -.578E-04 0.578E-04 0.125E-03
   0.174E+03 0.181E+03 0.191E+03   -.174E+03 -.181E+03 -.191E+03   -.111E+00 0.849E-01 -.201E+00   -.350E-04 -.257E-03 0.282E-03
   0.214E+03 -.214E+03 0.182E+03   -.217E+03 0.217E+03 -.184E+03   0.273E+01 -.273E+01 0.159E+01   -.243E-04 0.243E-04 0.636E-03
   0.181E+03 -.191E+03 -.181E+03   -.181E+03 0.190E+03 0.181E+03   0.168E+00 0.628E+00 -.168E+00   0.194E-03 0.370E-03 -.194E-03
   0.188E+03 0.181E+03 -.195E+03   -.188E+03 -.181E+03 0.194E+03   -.918E-01 -.731E-01 0.165E+00   0.236E-03 0.111E-03 0.249E-03
   -.191E+03 0.181E+03 -.174E+03   0.191E+03 -.181E+03 0.174E+03   0.201E+00 0.849E-01 0.111E+00   -.282E-03 -.257E-03 0.350E-04
   -.181E+03 -.188E+03 -.195E+03   0.181E+03 0.188E+03 0.194E+03   0.731E-01 0.918E-01 0.165E+00   -.111E-03 -.236E-03 0.249E-03
   -.191E+03 -.174E+03 0.181E+03   0.191E+03 0.174E+03 -.181E+03   0.201E+00 0.111E+00 0.849E-01   -.282E-03 0.350E-04 -.257E-03
   0.181E+03 -.181E+03 -.191E+03   -.181E+03 0.181E+03 0.190E+03   0.168E+00 -.168E+00 0.628E+00   0.194E-03 -.194E-03 0.370E-03
   -.195E+03 0.195E+03 -.198E+03   0.195E+03 -.195E+03 0.198E+03   -.113E+00 0.113E+00 0.237E+00   -.148E-03 0.148E-03 0.612E-03
   0.174E+03 0.191E+03 0.181E+03   -.174E+03 -.191E+03 -.181E+03   -.111E+00 -.201E+00 0.849E-01   -.350E-04 0.282E-03 -.257E-03
   -.182E+03 -.214E+03 -.214E+03   0.184E+03 0.217E+03 0.217E+03   -.159E+01 -.273E+01 -.273E+01   -.636E-03 0.243E-04 0.243E-04
   -.193E+03 0.185E+03 0.185E+03   0.192E+03 -.185E+03 -.185E+03   0.674E+00 0.218E+00 0.218E+00   -.125E-03 0.578E-04 0.578E-04
   0.195E+03 0.181E+03 -.188E+03   -.194E+03 -.181E+03 0.188E+03   -.165E+00 -.731E-01 0.918E-01   -.249E-03 0.111E-03 -.236E-03
   0.195E+03 -.188E+03 0.181E+03   -.194E+03 0.188E+03 -.181E+03   -.165E+00 0.918E-01 -.731E-01   -.249E-03 -.236E-03 0.111E-03
 -----------------------------------------------------------------------------------------------
   0.384E-01 -.384E-01 -.384E-01   -.568E-12 0.284E-13 0.853E-13   -.505E-01 0.505E-01 0.505E-01   -.428E-02 0.428E-02 0.428E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00862      0.00091      0.00091         0.035280      0.005611      0.005611
      2.37984      7.19635      7.19635        -0.002177     -0.000184     -0.000184
      4.80045      0.00091      4.79274        -0.005611      0.005611     -0.035280
      4.80045      4.79274      0.00091        -0.005611     -0.035280      0.005611
      7.20774      2.42152      7.19635         0.000184      0.002177     -0.000184
      7.20774      7.19635      2.42152         0.000184     -0.000184      0.002177
      1.42490      3.37646      3.37646        -0.359491      0.359491      0.359491
      1.20553      1.18656      6.01922        -0.003253     -0.023323     -0.028956
      8.38006      8.38856      6.02403        -0.003384     -0.014275      0.003384
      3.62310      1.17826      8.42294         0.006124     -0.006124     -0.014161
      6.00323      8.40085      8.40085         0.010368     -0.010368     -0.010368
      1.21759      3.58377      8.37727        -0.021771      0.021771     -0.013760
      8.38006      6.02403      8.38856        -0.003384      0.003384     -0.014275
      3.61480      3.59583      6.01922         0.023323      0.003253     -0.028956
      6.01553      6.02403      6.02403         0.014275      0.003384      0.003384
      3.62310      8.42294      1.17826         0.006124     -0.014161     -0.006124
      3.61480      6.01922      3.59583         0.023323     -0.028956      0.003253
      1.20553      6.01922      1.18656        -0.003253     -0.028956     -0.023323
      1.21759      8.37727      3.58377        -0.021771     -0.013760      0.021771
      8.38487      3.59583      1.18656         0.028956      0.003253     -0.023323
      8.38487      1.18656      3.59583         0.028956     -0.023323      0.003253
      5.98115      1.17826      1.17826         0.014161     -0.006124     -0.006124
      6.02682      3.58377      3.58377         0.013760      0.021771      0.021771
      1.02762      1.10346      3.77374         0.028052      0.058403     -0.028052
      6.12822      8.27587      6.13737         0.002155     -0.002155     -0.011296
      3.75097      1.05039      1.05039         0.019915     -0.019915     -0.019915
      8.26671      8.27587      8.27587         0.011296     -0.002155     -0.002155
      1.02762      3.77374      1.10346         0.028052     -0.028052      0.058403
      6.12822      6.13737      8.27587         0.002155     -0.011296     -0.002155
      3.69790      3.77374      3.77374        -0.058403     -0.028052     -0.028052
      8.24324      6.16084      6.16084         0.011665     -0.011665     -0.011665
      1.05756      5.86011      8.50887        -0.012956      0.000963     -0.004928
      3.47484      8.28129      3.45067        -0.010579     -0.018363      0.001590
      1.05756      8.50887      5.86011        -0.012956     -0.004928      0.000963
      3.47763      6.13072      1.32373        -0.000416     -0.025543      0.000416
      3.73641      8.52694      8.52694         0.012003     -0.006891     -0.006891
      1.37175      6.04815      3.42961         0.016001     -0.088286     -0.016001
      3.72061      5.87746      5.87746         0.011266     -0.001673     -0.001673
      1.35069      8.28129      1.32652        -0.001590     -0.018363      0.010579
      5.87715      1.06495      8.52694         0.006891     -0.012003     -0.006891
      3.47763      1.32373      6.13072        -0.000416      0.000416     -0.025543
      8.54398      3.74380      8.50887        -0.000963      0.012956     -0.004928
      1.37175      3.42961      6.04815         0.016001     -0.016001     -0.088286
      8.52663      1.08075      5.87746         0.001673     -0.011266     -0.001673
      1.35069      1.32652      8.28129        -0.001590      0.010579     -0.018363
      5.89522      3.74380      5.86011         0.004928      0.012956      0.000963
      3.47484      3.45067      8.28129        -0.010579      0.001590     -0.018363
      5.89522      5.86011      3.74380         0.004928      0.000963      0.012956
      8.52663      5.87746      1.08075         0.001673     -0.001673     -0.011266
      5.87715      8.52694      1.06495         0.006891     -0.006891     -0.012003
      8.54398      8.50887      3.74380        -0.000963     -0.004928      0.012956
      8.35594      3.42961      3.42961         0.088286     -0.016001     -0.016001
      8.27337      1.32373      1.32373         0.025543      0.000416      0.000416
      6.12280      1.32652      3.45067         0.018363      0.010579      0.001590
      6.12280      3.45067      1.32652         0.018363      0.001590      0.010579
 -----------------------------------------------------------------------------------
    total drift:                               -0.016387      0.016387      0.016386


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.90058081 eV

  energy  without entropy=     -299.90058081  energy(sigma->0) =     -299.90058081
 
 d Force = 0.5444685E-02[ 0.393E-02, 0.696E-02]  d Energy = 0.5734998E-02-0.290E-03
 d Force = 0.8670970E+00[ 0.844E+00, 0.890E+00]  d Ewald  = 0.8670776E+00 0.194E-04


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


    POTLOK:  cpu time    0.2860: real time    0.2873


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


  energy of chain is (eV)         0.000000 for this image         0.000000
  tangential force (eV/A)         0.667541
  left and right image   0.427834  0.423897 A
 TANGENT                                        CHAIN-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01883      0.01290      0.01290        -0.012571     -0.008609     -0.008609
     -0.00309     -0.00675     -0.00675         0.002060      0.004503      0.004503
     -0.01290      0.01290     -0.01883         0.008609     -0.008609      0.012571
     -0.01290     -0.01883      0.01290         0.008609      0.012571     -0.008609
      0.00675      0.00309     -0.00675        -0.004503     -0.002060      0.004503
      0.00675     -0.00675      0.00309        -0.004503      0.004503     -0.002060
     -0.54842      0.54842      0.54842         0.366093     -0.366093     -0.366093
     -0.00880      0.00025     -0.01834         0.005874     -0.000168      0.012242
     -0.00101      0.00003      0.00101         0.000675     -0.000022     -0.000675
      0.00601     -0.00601     -0.00811        -0.004015      0.004015      0.005411
     -0.00044      0.00044      0.00044         0.000294     -0.000294     -0.000294
     -0.02443      0.02443      0.04430         0.016308     -0.016308     -0.029570
     -0.00101      0.00101      0.00003         0.000675     -0.000675     -0.000022
     -0.00025      0.00880     -0.01834         0.000168     -0.005874      0.012242
     -0.00003      0.00101      0.00101         0.000022     -0.000675     -0.000675
      0.00601     -0.00811     -0.00601        -0.004015      0.005411      0.004015
     -0.00025     -0.01834      0.00880         0.000168      0.012242     -0.005874
     -0.00880     -0.01834      0.00025         0.005874      0.012242     -0.000168
     -0.02443      0.04430      0.02443         0.016308     -0.029570     -0.016308
      0.01834      0.00880      0.00025        -0.012242     -0.005874     -0.000168
      0.01834      0.00025      0.00880        -0.012242     -0.000168     -0.005874
      0.00811     -0.00601     -0.00601        -0.005411      0.004015      0.004015
     -0.04430      0.02443      0.02443         0.029570     -0.016308     -0.016308
      0.01654      0.13788     -0.01654        -0.011039     -0.092044      0.011039
     -0.00474      0.00474     -0.00209         0.003161     -0.003161      0.001395
      0.01965     -0.01965     -0.01965        -0.013117      0.013117      0.013117
      0.00209      0.00474      0.00474        -0.001395     -0.003161     -0.003161
      0.01654     -0.01654      0.13788        -0.011039      0.011039     -0.092044
     -0.00474     -0.00209      0.00474         0.003161      0.001395     -0.003161
     -0.13788     -0.01654     -0.01654         0.092044      0.011039      0.011039
      0.00219     -0.00219     -0.00219        -0.001460      0.001460      0.001460
     -0.00224     -0.00101      0.02233         0.001492      0.000675     -0.014904
     -0.01612      0.00154      0.00759         0.010760     -0.001026     -0.005066
     -0.00224      0.02233     -0.00101         0.001492     -0.014904      0.000675
     -0.00741     -0.01191      0.00741         0.004948      0.007953     -0.004948
      0.00191     -0.00376     -0.00376        -0.001272      0.002510      0.002510
     -0.00540     -0.07396      0.00540         0.003606      0.049370     -0.003606
      0.00416     -0.00950     -0.00950        -0.002777      0.006340      0.006340
     -0.00759      0.00154      0.01612         0.005066     -0.001026     -0.010760
      0.00376     -0.00191     -0.00376        -0.002510      0.001272      0.002510
     -0.00741      0.00741     -0.01191         0.004948     -0.004948      0.007953
      0.00101      0.00224      0.02233        -0.000675     -0.001492     -0.014904
     -0.00540      0.00540     -0.07396         0.003606     -0.003606      0.049370
      0.00950     -0.00416     -0.00950        -0.006340      0.002777      0.006340
     -0.00759      0.01612      0.00154         0.005066     -0.010760     -0.001026
     -0.02233      0.00224     -0.00101         0.014904     -0.001492      0.000675
     -0.01612      0.00759      0.00154         0.010760     -0.005066     -0.001026
     -0.02233     -0.00101      0.00224         0.014904      0.000675     -0.001492
      0.00950     -0.00950     -0.00416        -0.006340      0.006340      0.002777
      0.00376     -0.00376     -0.00191        -0.002510      0.002510      0.001272
      0.00101      0.02233      0.00224        -0.000675     -0.014904     -0.001492
      0.07396      0.00540      0.00540        -0.049370     -0.003606     -0.003606
      0.01191      0.00741      0.00741        -0.007953     -0.004948     -0.004948
     -0.00154      0.01612      0.00759         0.001026     -0.010760     -0.005066
     -0.00154      0.00759      0.01612         0.001026     -0.005066     -0.010760
 -----------------------------------------------------------------------------------
 CHAIN + TOTAL  (eV/Angst)
 ----------------------------------------------
      0.02271     -0.00300     -0.00300
     -0.00012      0.00432      0.00432
      0.00300     -0.00300     -0.02271
      0.00300     -0.02271     -0.00300
     -0.00432      0.00012      0.00432
     -0.00432      0.00432      0.00012
      0.00660     -0.00660     -0.00660
      0.00262     -0.02349     -0.01671
     -0.00271     -0.01430      0.00271
      0.00211     -0.00211     -0.00875
      0.01066     -0.01066     -0.01066
     -0.00546      0.00546     -0.04333
     -0.00271      0.00271     -0.01430
      0.02349     -0.00262     -0.01671
      0.01430      0.00271      0.00271
      0.00211     -0.00875     -0.00211
      0.02349     -0.01671     -0.00262
      0.00262     -0.01671     -0.02349
     -0.00546     -0.04333      0.00546
      0.01671     -0.00262     -0.02349
      0.01671     -0.02349     -0.00262
      0.00875     -0.00211     -0.00211
      0.04333      0.00546      0.00546
      0.01701     -0.03364     -0.01701
      0.00532     -0.00532     -0.00990
      0.00680     -0.00680     -0.00680
      0.00990     -0.00532     -0.00532
      0.01701     -0.01701     -0.03364
      0.00532     -0.00990     -0.00532
      0.03364     -0.01701     -0.01701
      0.01021     -0.01021     -0.01021
     -0.01146      0.00164     -0.01983
      0.00018     -0.01939     -0.00348
     -0.01146     -0.01983      0.00164
      0.00453     -0.01759     -0.00453
      0.01073     -0.00438     -0.00438
      0.01961     -0.03892     -0.01961
      0.00849      0.00467      0.00467
      0.00348     -0.01939     -0.00018
      0.00438     -0.01073     -0.00438
      0.00453     -0.00453     -0.01759
     -0.00164      0.01146     -0.01983
      0.01961     -0.01961     -0.03892
     -0.00467     -0.00849      0.00467
      0.00348     -0.00018     -0.01939
      0.01983      0.01146      0.00164
      0.00018     -0.00348     -0.01939
      0.01983      0.00164      0.01146
     -0.00467      0.00467     -0.00849
      0.00438     -0.00438     -0.01073
     -0.00164     -0.01983      0.01146
      0.03892     -0.01961     -0.01961
      0.01759     -0.00453     -0.00453
      0.01939     -0.00018     -0.00348
      0.01939     -0.00348     -0.00018
 ----------------------------------------------
 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    0.0818: real time    0.0842
    FEWALD:  cpu time    0.0013: real time    0.0013

 real space projection operators:
  total allocation   :      16173.73 KBytes
  max/ min on nodes  :       1378.05       1316.20

    ORTHCH:  cpu time    1.8965: real time    1.9084
     LOOP+:  cpu time  329.7541: real time  331.5867


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


    POTLOK:  cpu time    0.3307: real time    0.3362
    SETDIJ:  cpu time    0.0275: real time    0.0276
     EDDAV:  cpu time   25.8582: real time   26.0047
 BZINTS: Fermi energy:  6.961790;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.482542
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6835: real time    0.6865
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time   26.9088: real time   27.0640

 eigenvalue-minimisations  :  7752
 total energy-change (2. order) : 0.2495486E-01  (-0.6119014E-01)
 number of electron     452.9999996 magnetization       0.0098280
 augmentation part      131.9961374 magnetization       0.0070102

 Broyden mixing:
  rms(total) = 0.43504E-01    rms(broyden)= 0.43230E-01
  rms(prec ) = 0.46056E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.31454242
  -Hartree energ DENC   =    -22802.11056654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.37734266
  PAW double counting   =     63226.40223352   -66070.09968155
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.13639479
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.87562707 eV

  energy without entropy =     -299.87562707  energy(sigma->0) =     -299.87562707


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




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


    POTLOK:  cpu time    0.2948: real time    0.2967
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time   19.0741: real time   19.1782
 BZINTS: Fermi energy:  6.961845;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.483552
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6690: real time    0.6717
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time   20.0735: real time   20.1823

 eigenvalue-minimisations  :  5313
 total energy-change (2. order) :-0.2695285E-01  (-0.2692745E-01)
 number of electron     452.9999996 magnetization       0.0092262
 augmentation part      131.9998330 magnetization       0.0066279

 Broyden mixing:
  rms(total) = 0.25750E-01    rms(broyden)= 0.25733E-01
  rms(prec ) = 0.31305E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6878
  0.6878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.31454242
  -Hartree energ DENC   =    -22802.05891652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.37606318
  PAW double counting   =     63230.61238706   -66074.29562144
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.22793184
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.90257992 eV

  energy without entropy =     -299.90257992  energy(sigma->0) =     -299.90257992


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




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


    POTLOK:  cpu time    0.2719: real time    0.2739
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time   22.6026: real time   22.7230
 BZINTS: Fermi energy:  6.959888;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.477219
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.6792: real time    0.6822
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time   23.5900: real time   23.7155

 eigenvalue-minimisations  :  6608
 total energy-change (2. order) : 0.2003511E-02  (-0.1768667E-02)
 number of electron     452.9999995 magnetization       0.0090612
 augmentation part      131.9940539 magnetization       0.0065715

 Broyden mixing:
  rms(total) = 0.69745E-01    rms(broyden)= 0.69703E-01
  rms(prec ) = 0.99764E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4220
  0.7164  0.1276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.31454242
  -Hartree energ DENC   =    -22802.20170590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.38021519
  PAW double counting   =     63229.71455574   -66073.42753365
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.05754743
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.90057641 eV

  energy without entropy =     -299.90057641  energy(sigma->0) =     -299.90057641


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




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


    POTLOK:  cpu time    0.2985: real time    0.3006
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time   20.8036: real time   20.9420
 BZINTS: Fermi energy:  6.962309;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.483412
       DOS:  cpu time    0.0029: real time    0.0030
    CHARGE:  cpu time    0.6899: real time    0.6941
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time   21.8282: real time   21.9732

 eigenvalue-minimisations  :  5984
 total energy-change (2. order) :-0.2037339E-02  (-0.8748426E-03)
 number of electron     452.9999996 magnetization       0.0087356
 augmentation part      131.9949348 magnetization       0.0062692

 Broyden mixing:
  rms(total) = 0.16236E-01    rms(broyden)= 0.16139E-01
  rms(prec ) = 0.19488E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5251
  0.7304  0.7304  0.1143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.31454242
  -Hartree energ DENC   =    -22802.17960276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.37980745
  PAW double counting   =     63229.28925550   -66072.99793379
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.08557979
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.90261375 eV

  energy without entropy =     -299.90261375  energy(sigma->0) =     -299.90261375


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




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


    POTLOK:  cpu time    0.2888: real time    0.2907
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time   21.9098: real time   22.0295
 BZINTS: Fermi energy:  6.960993;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.481762
       DOS:  cpu time    0.0030: real time    0.0031
    CHARGE:  cpu time    0.7011: real time    0.7046
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time   22.9371: real time   23.0625

 eigenvalue-minimisations  :  6456
 total energy-change (2. order) : 0.6906401E-03  (-0.7175712E-04)
 number of electron     452.9999996 magnetization       0.0080149
 augmentation part      131.9989030 magnetization       0.0055623

 Broyden mixing:
  rms(total) = 0.20859E-01    rms(broyden)= 0.20852E-01
  rms(prec ) = 0.28043E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6140
  1.0833  1.0833  0.1114  0.1782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.31454242
  -Hartree energ DENC   =    -22802.06555182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.37654189
  PAW double counting   =     63228.57904058   -66072.26773253
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.21566087
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.90192311 eV

  energy without entropy =     -299.90192311  energy(sigma->0) =     -299.90192311


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




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


    POTLOK:  cpu time    0.3286: real time    0.3305
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   21.6464: real time   21.7635
 BZINTS: Fermi energy:  6.961387;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.483390
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7035: real time    0.7069
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time   22.7160: real time   22.8386

 eigenvalue-minimisations  :  6352
 total energy-change (2. order) :-0.6892343E-03  (-0.4713894E-04)
 number of electron     452.9999996 magnetization       0.0077087
 augmentation part      132.0023005 magnetization       0.0053172

 Broyden mixing:
  rms(total) = 0.10436E-01    rms(broyden)= 0.10426E-01
  rms(prec ) = 0.13791E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6334
  1.2284  1.2284  0.4307  0.1113  0.1685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.31454242
  -Hartree energ DENC   =    -22801.98003509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.37437765
  PAW double counting   =     63227.21403928   -66070.88486218
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.31757164
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.90261234 eV

  energy without entropy =     -299.90261234  energy(sigma->0) =     -299.90261234


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




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


    POTLOK:  cpu time    0.3263: real time    0.3284
    SETDIJ:  cpu time    0.0274: real time    0.0275
     EDDAV:  cpu time   20.7380: real time   20.8525
 BZINTS: Fermi energy:  6.961770;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.482416
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7045: real time    0.7080
    MIXING:  cpu time    0.0080: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time   21.8073: real time   21.9276

 eigenvalue-minimisations  :  6008
 total energy-change (2. order) : 0.5126196E-03  (-0.2822412E-04)
 number of electron     452.9999996 magnetization       0.0069978
 augmentation part      131.9976377 magnetization       0.0045782

 Broyden mixing:
  rms(total) = 0.79644E-02    rms(broyden)= 0.79585E-02
  rms(prec ) = 0.10659E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7853
  2.2524  1.0846  0.8987  0.1112  0.2052  0.1601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.31454242
  -Hartree energ DENC   =    -22802.11961221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.37829710
  PAW double counting   =     63226.97734682   -66070.67186942
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.15770164
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.90209972 eV

  energy without entropy =     -299.90209972  energy(sigma->0) =     -299.90209972


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




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


    POTLOK:  cpu time    0.3205: real time    0.3226
    SETDIJ:  cpu time    0.0271: real time    0.0272
     EDDAV:  cpu time   20.7374: real time   20.8505
 BZINTS: Fermi energy:  6.962449;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.482829
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6883: real time    0.6918
    MIXING:  cpu time    0.0081: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time   21.7845: real time   21.9034

 eigenvalue-minimisations  :  6160
 total energy-change (2. order) :-0.1321380E-03  (-0.1255969E-04)
 number of electron     452.9999996 magnetization       0.0069528
 augmentation part      131.9882569 magnetization       0.0043805

 Broyden mixing:
  rms(total) = 0.36888E-02    rms(broyden)= 0.36856E-02
  rms(prec ) = 0.50554E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7282
  2.3668  1.0121  0.9286  0.3148  0.1112  0.2044  0.1595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.31454242
  -Hartree energ DENC   =    -22802.36042657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.38510246
  PAW double counting   =     63226.45261976   -66070.18990317
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.88106397
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.90223186 eV

  energy without entropy =     -299.90223186  energy(sigma->0) =     -299.90223186


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




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


    POTLOK:  cpu time    0.3144: real time    0.3163
    SETDIJ:  cpu time    0.0270: real time    0.0271
     EDDAV:  cpu time   15.1660: real time   15.2488
 BZINTS: Fermi energy:  6.961784;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.482734
       DOS:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time   15.5101: real time   15.5950

 eigenvalue-minimisations  :  4328
 total energy-change (2. order) :-0.3359564E-05  (-0.3358649E-05)
 number of electron     452.9999996 magnetization       0.0069528
 augmentation part      131.9882569 magnetization       0.0043805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.31454242
  -Hartree energ DENC   =    -22802.12770008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.37848391
  PAW double counting   =     63226.01396639   -66069.71087214
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.14755293
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.90223522 eV

  energy without entropy =     -299.90223522  energy(sigma->0) =     -299.90223522


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




 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 -74.4697       2 -74.4079       3 -74.4697       4 -74.4697       5 -74.4079
       6 -74.4079       7 -74.4113       8 -66.6236       9 -66.5937      10 -66.6097
      11 -66.5935      12 -66.4385      13 -66.5937      14 -66.6236      15 -66.5937
      16 -66.6097      17 -66.6236      18 -66.6236      19 -66.4385      20 -66.6236
      21 -66.6236      22 -66.6097      23 -66.4385      24 -85.4014      25 -85.6279
      26 -85.1169      27 -85.6279      28 -85.4014      29 -85.6279      30 -85.4014
      31 -85.1008      32 -85.4625      33 -85.5341      34 -85.4625      35 -85.5179
      36 -85.6093      37 -85.2049      38 -85.4643      39 -85.5341      40 -85.6093
      41 -85.5179      42 -85.4625      43 -85.2049      44 -85.4643      45 -85.5341
      46 -85.4625      47 -85.5341      48 -85.4625      49 -85.4643      50 -85.6093
      51 -85.4625      52 -85.2049      53 -85.5179      54 -85.5341      55 -85.5341
 
 
 
 E-fermi :   6.9618     XC(G=0): -10.6624     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6822      1.00000
      2     -51.6817      1.00000
      3     -51.6817      1.00000
      4     -51.6802      1.00000
      5     -51.6802      1.00000
      6     -51.6798      1.00000
      7     -51.6546      1.00000
      8     -51.6510      1.00000
      9     -51.6510      1.00000
     10     -51.6493      1.00000
     11     -51.6490      1.00000
     12     -51.6490      1.00000
     13     -51.6473      1.00000
     14     -51.6473      1.00000
     15     -51.6470      1.00000
     16     -51.6468      1.00000
     17     -51.6468      1.00000
     18     -51.6456      1.00000
     19     -51.6426      1.00000
     20     -51.6390      1.00000
     21     -51.6390      1.00000
     22     -51.6307      1.00000
     23     -51.6307      1.00000
     24     -51.6293      1.00000
     25     -51.6258      1.00000
     26     -51.6255      1.00000
     27     -51.6255      1.00000
     28     -51.6246      1.00000
     29     -51.6246      1.00000
     30     -51.6242      1.00000
     31     -51.6197      1.00000
     32     -51.6197      1.00000
     33     -51.6084      1.00000
     34     -51.6070      1.00000
     35     -51.6070      1.00000
     36     -51.6050      1.00000
     37     -51.5875      1.00000
     38     -51.5869      1.00000
     39     -51.5869      1.00000
     40     -51.5129      1.00000
     41     -51.5129      1.00000
     42     -51.5129      1.00000
     43     -51.5014      1.00000
     44     -51.5014      1.00000
     45     -51.5014      1.00000
     46     -51.3438      1.00000
     47     -51.3438      1.00000
     48     -51.3437      1.00000
     49      -8.7739      1.00000
     50      -7.9513      1.00000
     51      -7.8923      1.00000
     52      -7.8923      1.00000
     53      -7.8614      1.00000
     54      -7.8293      1.00000
     55      -7.8293      1.00000
     56      -7.1788      1.00000
     57      -6.9227      1.00000
     58      -6.9227      1.00000
     59      -6.8855      1.00000
     60      -6.8855      1.00000
     61      -6.8582      1.00000
     62      -6.7738      1.00000
     63      -6.7738      1.00000
     64      -6.7256      1.00000
     65      -6.7091      1.00000
     66      -6.7091      1.00000
     67      -6.4964      1.00000
     68      -6.4964      1.00000
     69      -6.4877      1.00000
     70      -6.4622      1.00000
     71      -6.3573      1.00000
     72      -6.3573      1.00000
     73      -6.1854      1.00000
     74      -6.1798      1.00000
     75      -6.1670      1.00000
     76      -6.1670      1.00000
     77      -6.0229      1.00000
     78      -5.9288      1.00000
     79      -5.9288      1.00000
     80      -5.7964      1.00000
     81      -1.5725      1.00000
     82      -0.7360      1.00000
     83      -0.4457      1.00000
     84      -0.2331      1.00000
     85      -0.2331      1.00000
     86       0.0749      1.00000
     87       0.0749      1.00000
     88       0.0921      1.00000
     89       0.1299      1.00000
     90       0.1299      1.00000
     91       0.4352      1.00000
     92       0.4352      1.00000
     93       0.4578      1.00000
     94       0.6233      1.00000
     95       0.6233      1.00000
     96       0.8804      1.00000
     97       0.9435      1.00000
     98       0.9435      1.00000
     99       1.0390      1.00000
    100       1.0390      1.00000
    101       1.0584      1.00000
    102       1.1473      1.00000
    103       1.1473      1.00000
    104       1.1715      1.00000
    105       1.3238      1.00000
    106       1.6291      1.00000
    107       1.6291      1.00000
    108       1.7894      1.00000
    109       1.7894      1.00000
    110       1.8657      1.00000
    111       1.8798      1.00000
    112       1.9197      1.00000
    113       1.9197      1.00000
    114       1.9452      1.00000
    115       1.9452      1.00000
    116       1.9779      1.00000
    117       1.9858      1.00000
    118       2.0076      1.00000
    119       2.0076      1.00000
    120       2.0414      1.00000
    121       2.0414      1.00000
    122       2.0573      1.00000
    123       2.1186      1.00000
    124       2.1481      1.00000
    125       2.1481      1.00000
    126       2.1528      1.00000
    127       2.2107      1.00000
    128       2.3071      1.00000
    129       2.3071      1.00000
    130       2.3441      1.00000
    131       2.3441      1.00000
    132       2.4844      1.00000
    133       2.4844      1.00000
    134       2.5440      1.00000
    135       2.5440      1.00000
    136       2.8762      1.00000
    137       2.8762      1.00000
    138       2.8823      1.00000
    139       2.8975      1.00000
    140       2.9232      1.00000
    141       2.9514      1.00000
    142       2.9522      1.00000
    143       2.9522      1.00000
    144       3.0189      1.00000
    145       3.0189      1.00000
    146       3.0537      1.00000
    147       3.1092      1.00000
    148       3.1092      1.00000
    149       3.1262      1.00000
    150       3.1262      1.00000
    151       3.2368      1.00000
    152       3.2372      1.00000
    153       3.2843      1.00000
    154       3.2843      1.00000
    155       3.3903      1.00000
    156       3.3903      1.00000
    157       3.4390      1.00000
    158       3.6259      1.00000
    159       3.7952      1.00000
    160       3.9533      1.00000
    161       3.9533      1.00000
    162       4.1016      1.00000
    163       4.1016      1.00000
    164       4.1447      1.00000
    165       4.1945      1.00000
    166       4.1945      1.00000
    167       4.2172      1.00000
    168       4.4639      1.00000
    169       4.5371      1.00000
    170       4.5371      1.00000
    171       4.6676      1.00000
    172       4.6676      1.00000
    173       4.7067      1.00000
    174       4.8251      1.00000
    175       4.8251      1.00000
    176       4.8333      1.00000
    177       5.1116      1.00000
    178       5.1116      1.00000
    179       5.1155      1.00000
    180       5.1557      1.00000
    181       5.1557      1.00000
    182       5.2841      1.00000
    183       5.2841      1.00000
    184       5.3323      1.00000
    185       5.3592      1.00000
    186       5.5389      1.00000
    187       5.5763      1.00000
    188       5.5763      1.00000
    189       5.6067      1.00000
    190       5.6113      1.00000
    191       5.6142      1.00000
    192       5.6142      1.00000
    193       5.6181      1.00000
    194       5.6181      1.00000
    195       5.6466      1.00000
    196       5.6466      1.00000
    197       5.6479      1.00000
    198       5.6762      1.00000
    199       5.6762      1.00000
    200       5.6872      1.00000
    201       5.7041      1.00000
    202       5.7220      1.00000
    203       5.7220      1.00000
    204       5.7721      1.00000
    205       5.7721      1.00000
    206       5.7752      1.00000
    207       5.7788      1.00000
    208       5.8210      1.00000
    209       5.8210      1.00000
    210       5.8914      1.00000
    211       5.8914      1.00000
    212       5.9751      1.00000
    213       5.9806      1.00000
    214       5.9806      1.00000
    215       6.0392      1.00000
    216       6.0773      1.00000
    217       6.0773      1.00000
    218       6.0886      1.00000
    219       6.2378      1.00000
    220       6.2378      1.00000
    221       6.2975      1.00000
    222       6.3474      1.00000
    223       6.3474      1.00000
    224       6.3613      1.00000
    225       6.3957      1.14051
    226       6.5317      1.21809
    227       6.5994      1.19622
    228       6.5994      1.34116
    229       6.6201      0.92678
    230       6.6201      0.75078
    231       6.7672      0.34475
    232       6.7823      0.25339
    233       6.7823      0.21009
    234       6.9654      0.00000
    235       6.9883      0.00000
    236       6.9883      0.00000
    237       7.9327      0.00000
    238       7.9327      0.00000
    239       7.9867      0.00000
    240       7.9867      0.00000
    241       7.9940      0.00000
    242       8.0232      0.00000
    243       8.0232      0.00000
    244       8.0696      0.00000
    245       8.1082      0.00000
    246       8.1459      0.00000
    247       8.1737      0.00000
    248       8.1737      0.00000
    249       8.2029      0.00000
    250       8.2343      0.00000
    251       8.2343      0.00000
    252       8.3630      0.00000
    253       8.3630      0.00000
    254       8.4421      0.00000
    255       8.4421      0.00000
    256       8.4753      0.00000
    257       8.6312      0.00000
    258       9.0923      0.00000
    259       9.3056      0.00000
    260       9.3056      0.00000
    261       9.8392      0.00000
    262      10.7730      0.00000
    263      10.7730      0.00000
    264      10.9259      0.00000
    265      11.0524      0.00000
    266      11.0524      0.00000
    267      11.1761      0.00000
    268      11.2070      0.00000
    269      11.2070      0.00000
    270      11.4540      0.00000
    271      11.5330      0.00000
    272      11.5330      0.00000
    273      11.6596      0.00000
    274      11.6596      0.00000
    275      11.8134      0.00000
    276      11.9993      0.00000
    277      12.0193      0.00000
    278      12.1714      0.00000
    279      12.1714      0.00000
    280      12.2441      0.00000
    281      12.2441      0.00000
    282      12.4008      0.00000
    283      12.5552      0.00000
    284      12.5970      0.00000
    285      12.5970      0.00000
    286      12.6614      0.00000
    287      12.7207      0.00000
    288      12.7207      0.00000
    289      12.9624      0.00000
    290      12.9624      0.00000
    291      12.9750      0.00000
    292      12.9750      0.00000
    293      13.0307      0.00000
    294      13.0977      0.00000
    295      13.1076      0.00000
    296      13.1076      0.00000
    297      13.1392      0.00000
    298      13.1905      0.00000
    299      13.1905      0.00000
    300      13.3471      0.00000
    301      13.3777      0.00000
    302      13.3777      0.00000
    303      13.6354      0.00000
    304      13.6502      0.00000
    305      13.6502      0.00000
    306      13.7750      0.00000
    307      13.8060      0.00000
    308      13.8060      0.00000
    309      14.4050      0.00000
    310      14.4050      0.00000
    311      14.4332      0.00000
    312      14.4591      0.00000
    313      14.4591      0.00000
    314      14.7546      0.00000
    315      14.7546      0.00000
    316      14.8453      0.00000
    317      14.8917      0.00000
    318      14.9678      0.00000
    319      14.9678      0.00000
    320      14.9723      0.00000
    321      15.0487      0.00000
    322      15.0841      0.00000
    323      15.0841      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6821      1.00000
      2     -51.6817      1.00000
      3     -51.6817      1.00000
      4     -51.6803      1.00000
      5     -51.6802      1.00000
      6     -51.6798      1.00000
      7     -51.6546      1.00000
      8     -51.6510      1.00000
      9     -51.6510      1.00000
     10     -51.6493      1.00000
     11     -51.6491      1.00000
     12     -51.6490      1.00000
     13     -51.6474      1.00000
     14     -51.6473      1.00000
     15     -51.6471      1.00000
     16     -51.6468      1.00000
     17     -51.6468      1.00000
     18     -51.6456      1.00000
     19     -51.6425      1.00000
     20     -51.6390      1.00000
     21     -51.6390      1.00000
     22     -51.6307      1.00000
     23     -51.6307      1.00000
     24     -51.6293      1.00000
     25     -51.6258      1.00000
     26     -51.6255      1.00000
     27     -51.6255      1.00000
     28     -51.6246      1.00000
     29     -51.6246      1.00000
     30     -51.6242      1.00000
     31     -51.6197      1.00000
     32     -51.6197      1.00000
     33     -51.6084      1.00000
     34     -51.6070      1.00000
     35     -51.6070      1.00000
     36     -51.6050      1.00000
     37     -51.5875      1.00000
     38     -51.5869      1.00000
     39     -51.5869      1.00000
     40     -51.5129      1.00000
     41     -51.5129      1.00000
     42     -51.5129      1.00000
     43     -51.5014      1.00000
     44     -51.5014      1.00000
     45     -51.5014      1.00000
     46     -51.3438      1.00000
     47     -51.3438      1.00000
     48     -51.3437      1.00000
     49      -8.5580      1.00000
     50      -8.4889      1.00000
     51      -7.8707      1.00000
     52      -7.8625      1.00000
     53      -7.8567      1.00000
     54      -7.7928      1.00000
     55      -7.3184      1.00000
     56      -7.2954      1.00000
     57      -7.1457      1.00000
     58      -7.1047      1.00000
     59      -7.0968      1.00000
     60      -6.9201      1.00000
     61      -6.7258      1.00000
     62      -6.7190      1.00000
     63      -6.6868      1.00000
     64      -6.6245      1.00000
     65      -6.5985      1.00000
     66      -6.5981      1.00000
     67      -6.5841      1.00000
     68      -6.4578      1.00000
     69      -6.4238      1.00000
     70      -6.3833      1.00000
     71      -6.3199      1.00000
     72      -6.3168      1.00000
     73      -6.2933      1.00000
     74      -6.2706      1.00000
     75      -6.2473      1.00000
     76      -6.0841      1.00000
     77      -6.0150      1.00000
     78      -5.9563      1.00000
     79      -5.9458      1.00000
     80      -5.8495      1.00000
     81      -1.0559      1.00000
     82      -0.9654      1.00000
     83      -0.5527      1.00000
     84      -0.3509      1.00000
     85      -0.1068      1.00000
     86       0.0402      1.00000
     87       0.0665      1.00000
     88       0.1695      1.00000
     89       0.2036      1.00000
     90       0.2375      1.00000
     91       0.2637      1.00000
     92       0.3003      1.00000
     93       0.3819      1.00000
     94       0.3899      1.00000
     95       0.4707      1.00000
     96       0.6360      1.00000
     97       0.7188      1.00000
     98       0.9534      1.00000
     99       1.0902      1.00000
    100       1.1100      1.00000
    101       1.1308      1.00000
    102       1.1822      1.00000
    103       1.3260      1.00000
    104       1.3640      1.00000
    105       1.3813      1.00000
    106       1.4353      1.00000
    107       1.4703      1.00000
    108       1.4957      1.00000
    109       1.5517      1.00000
    110       1.5881      1.00000
    111       1.7369      1.00000
    112       1.7957      1.00000
    113       1.8222      1.00000
    114       1.8266      1.00000
    115       1.8490      1.00000
    116       1.8616      1.00000
    117       1.8770      1.00000
    118       1.9065      1.00000
    119       1.9306      1.00000
    120       2.0845      1.00000
    121       2.2977      1.00000
    122       2.3051      1.00000
    123       2.3242      1.00000
    124       2.3512      1.00000
    125       2.3540      1.00000
    126       2.4642      1.00000
    127       2.4920      1.00000
    128       2.5242      1.00000
    129       2.5328      1.00000
    130       2.5776      1.00000
    131       2.5900      1.00000
    132       2.6030      1.00000
    133       2.6135      1.00000
    134       2.6545      1.00000
    135       2.6548      1.00000
    136       2.7196      1.00000
    137       2.7574      1.00000
    138       2.7799      1.00000
    139       2.8079      1.00000
    140       2.8605      1.00000
    141       2.9150      1.00000
    142       2.9457      1.00000
    143       2.9922      1.00000
    144       3.0302      1.00000
    145       3.0356      1.00000
    146       3.0958      1.00000
    147       3.1125      1.00000
    148       3.1518      1.00000
    149       3.2133      1.00000
    150       3.2726      1.00000
    151       3.2790      1.00000
    152       3.3386      1.00000
    153       3.3471      1.00000
    154       3.4040      1.00000
    155       3.4599      1.00000
    156       3.4652      1.00000
    157       3.5040      1.00000
    158       3.6446      1.00000
    159       3.8565      1.00000
    160       3.8946      1.00000
    161       3.9563      1.00000
    162       4.0052      1.00000
    163       4.0506      1.00000
    164       4.0830      1.00000
    165       4.1072      1.00000
    166       4.1340      1.00000
    167       4.1748      1.00000
    168       4.2025      1.00000
    169       4.2701      1.00000
    170       4.2786      1.00000
    171       4.3355      1.00000
    172       4.3503      1.00000
    173       4.7752      1.00000
    174       4.8064      1.00000
    175       4.8909      1.00000
    176       4.9163      1.00000
    177       5.0911      1.00000
    178       5.1388      1.00000
    179       5.2903      1.00000
    180       5.2975      1.00000
    181       5.3254      1.00000
    182       5.3642      1.00000
    183       5.3751      1.00000
    184       5.3920      1.00000
    185       5.3923      1.00000
    186       5.4528      1.00000
    187       5.4869      1.00000
    188       5.5006      1.00000
    189       5.5281      1.00000
    190       5.5378      1.00000
    191       5.5565      1.00000
    192       5.5691      1.00000
    193       5.5974      1.00000
    194       5.5993      1.00000
    195       5.6204      1.00000
    196       5.6265      1.00000
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    198       5.6316      1.00000
    199       5.6617      1.00000
    200       5.6777      1.00000
    201       5.6785      1.00000
    202       5.6892      1.00000
    203       5.6961      1.00000
    204       5.7274      1.00000
    205       5.7609      1.00000
    206       5.7644      1.00000
    207       5.7670      1.00000
    208       5.7739      1.00000
    209       5.7958      1.00000
    210       5.8208      1.00000
    211       5.8606      1.00000
    212       5.9256      1.00000
    213       5.9400      1.00000
    214       5.9645      1.00000
    215       6.0053      1.00000
    216       6.0139      1.00000
    217       6.1458      1.00000
    218       6.1622      1.00000
    219       6.1718      1.00000
    220       6.1757      1.00000
    221       6.2115      1.00000
    222       6.3120      1.00000
    223       6.3174      1.00000
    224       6.3446      1.00000
    225       6.6279      1.11380
    226       6.7802      0.94430
    227       6.8064      0.83515
    228       6.9350      0.38220
    229       7.0908      0.06427
    230       7.1436      0.03546
    231       7.1763      0.00444
    232       7.2157     -0.00063
    233       7.2621     -0.00304
    234       7.3119      0.00000
    235       7.3481      0.00000
    236       7.4235      0.00000
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    238       7.4961      0.00000
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    240       7.5838      0.00000
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    242       7.6425      0.00000
    243       7.6644      0.00000
    244       7.7028      0.00000
    245       7.8957      0.00000
    246       7.9121      0.00000
    247       7.9323      0.00000
    248       8.0162      0.00000
    249       8.0570      0.00000
    250       8.0869      0.00000
    251       8.1675      0.00000
    252       8.1687      0.00000
    253       8.2121      0.00000
    254       8.2933      0.00000
    255       8.3274      0.00000
    256       8.3601      0.00000
    257       9.4713      0.00000
    258       9.5597      0.00000
    259      10.0240      0.00000
    260      10.0503      0.00000
    261      10.1803      0.00000
    262      10.3473      0.00000
    263      10.4609      0.00000
    264      10.4971      0.00000
    265      10.5749      0.00000
    266      10.7626      0.00000
    267      11.1037      0.00000
    268      11.1351      0.00000
    269      11.2264      0.00000
    270      11.5240      0.00000
    271      11.5453      0.00000
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    275      11.8700      0.00000
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    279      12.1608      0.00000
    280      12.2119      0.00000
    281      12.4114      0.00000
    282      12.5822      0.00000
    283      12.6702      0.00000
    284      12.7458      0.00000
    285      12.7536      0.00000
    286      12.8025      0.00000
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    288      12.8536      0.00000
    289      12.8583      0.00000
    290      12.8751      0.00000
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    292      13.0475      0.00000
    293      13.0844      0.00000
    294      13.1465      0.00000
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    296      13.2640      0.00000
    297      13.3135      0.00000
    298      13.3279      0.00000
    299      13.3416      0.00000
    300      13.4484      0.00000
    301      13.4508      0.00000
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    303      13.6122      0.00000
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    305      13.6764      0.00000
    306      13.8532      0.00000
    307      13.8560      0.00000
    308      13.8861      0.00000
    309      13.9415      0.00000
    310      13.9576      0.00000
    311      14.0445      0.00000
    312      14.0489      0.00000
    313      14.1555      0.00000
    314      14.2488      0.00000
    315      14.2776      0.00000
    316      14.3374      0.00000
    317      14.3889      0.00000
    318      14.4160      0.00000
    319      14.5404      0.00000
    320      14.5912      0.00000
    321      14.7491      0.00000
    322      14.7676      0.00000
    323      14.9430      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6821      1.00000
      2     -51.6817      1.00000
      3     -51.6817      1.00000
      4     -51.6802      1.00000
      5     -51.6802      1.00000
      6     -51.6798      1.00000
      7     -51.6546      1.00000
      8     -51.6510      1.00000
      9     -51.6510      1.00000
     10     -51.6493      1.00000
     11     -51.6491      1.00000
     12     -51.6490      1.00000
     13     -51.6474      1.00000
     14     -51.6473      1.00000
     15     -51.6471      1.00000
     16     -51.6468      1.00000
     17     -51.6468      1.00000
     18     -51.6456      1.00000
     19     -51.6425      1.00000
     20     -51.6390      1.00000
     21     -51.6390      1.00000
     22     -51.6307      1.00000
     23     -51.6307      1.00000
     24     -51.6293      1.00000
     25     -51.6258      1.00000
     26     -51.6255      1.00000
     27     -51.6255      1.00000
     28     -51.6246      1.00000
     29     -51.6246      1.00000
     30     -51.6242      1.00000
     31     -51.6197      1.00000
     32     -51.6197      1.00000
     33     -51.6084      1.00000
     34     -51.6070      1.00000
     35     -51.6070      1.00000
     36     -51.6050      1.00000
     37     -51.5875      1.00000
     38     -51.5869      1.00000
     39     -51.5869      1.00000
     40     -51.5129      1.00000
     41     -51.5129      1.00000
     42     -51.5129      1.00000
     43     -51.5014      1.00000
     44     -51.5014      1.00000
     45     -51.5014      1.00000
     46     -51.3438      1.00000
     47     -51.3438      1.00000
     48     -51.3438      1.00000
     49      -8.3883      1.00000
     50      -8.2881      1.00000
     51      -8.2864      1.00000
     52      -8.2668      1.00000
     53      -7.5371      1.00000
     54      -7.5188      1.00000
     55      -7.4866      1.00000
     56      -7.4705      1.00000
     57      -7.0967      1.00000
     58      -7.0918      1.00000
     59      -7.0424      1.00000
     60      -6.9342      1.00000
     61      -6.6402      1.00000
     62      -6.6301      1.00000
     63      -6.6169      1.00000
     64      -6.6067      1.00000
     65      -6.5672      1.00000
     66      -6.5603      1.00000
     67      -6.5111      1.00000
     68      -6.4817      1.00000
     69      -6.4665      1.00000
     70      -6.4072      1.00000
     71      -6.3886      1.00000
     72      -6.3591      1.00000
     73      -6.3543      1.00000
     74      -6.2626      1.00000
     75      -6.2463      1.00000
     76      -6.0471      1.00000
     77      -6.0285      1.00000
     78      -6.0261      1.00000
     79      -5.9077      1.00000
     80      -5.8896      1.00000
     81      -0.8174      1.00000
     82      -0.7096      1.00000
     83      -0.6864      1.00000
     84      -0.4810      1.00000
     85      -0.3009      1.00000
     86      -0.2814      1.00000
     87      -0.2408      1.00000
     88       0.2098      1.00000
     89       0.3030      1.00000
     90       0.3428      1.00000
     91       0.3835      1.00000
     92       0.5274      1.00000
     93       0.6090      1.00000
     94       0.6925      1.00000
     95       0.7012      1.00000
     96       0.7282      1.00000
     97       0.8179      1.00000
     98       0.8695      1.00000
     99       0.9460      1.00000
    100       0.9473      1.00000
    101       1.0823      1.00000
    102       1.1178      1.00000
    103       1.1413      1.00000
    104       1.1859      1.00000
    105       1.2038      1.00000
    106       1.2360      1.00000
    107       1.2490      1.00000
    108       1.2618      1.00000
    109       1.3194      1.00000
    110       1.3815      1.00000
    111       1.5207      1.00000
    112       1.5958      1.00000
    113       1.8702      1.00000
    114       1.9177      1.00000
    115       1.9733      1.00000
    116       1.9783      1.00000
    117       2.0233      1.00000
    118       2.0434      1.00000
    119       2.1355      1.00000
    120       2.1707      1.00000
    121       2.2799      1.00000
    122       2.3248      1.00000
    123       2.3856      1.00000
    124       2.4361      1.00000
    125       2.4796      1.00000
    126       2.5356      1.00000
    127       2.5658      1.00000
    128       2.6117      1.00000
    129       2.6389      1.00000
    130       2.6745      1.00000
    131       2.6806      1.00000
    132       2.6980      1.00000
    133       2.7008      1.00000
    134       2.7164      1.00000
    135       2.7260      1.00000
    136       2.7282      1.00000
    137       2.7558      1.00000
    138       2.7732      1.00000
    139       2.8064      1.00000
    140       2.8207      1.00000
    141       2.8631      1.00000
    142       2.8669      1.00000
    143       2.8743      1.00000
    144       2.9229      1.00000
    145       2.9586      1.00000
    146       3.0197      1.00000
    147       3.0479      1.00000
    148       3.0633      1.00000
    149       3.1489      1.00000
    150       3.1614      1.00000
    151       3.2143      1.00000
    152       3.3037      1.00000
    153       3.3251      1.00000
    154       3.3903      1.00000
    155       3.4240      1.00000
    156       3.5172      1.00000
    157       3.7365      1.00000
    158       3.8129      1.00000
    159       3.8879      1.00000
    160       3.9422      1.00000
    161       3.9795      1.00000
    162       3.9852      1.00000
    163       4.0910      1.00000
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    165       4.1335      1.00000
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    167       4.1933      1.00000
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    170       4.3563      1.00000
    171       4.4052      1.00000
    172       4.4057      1.00000
    173       4.8588      1.00000
    174       4.8862      1.00000
    175       4.9165      1.00000
    176       4.9615      1.00000
    177       5.1748      1.00000
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    180       5.2423      1.00000
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    183       5.3614      1.00000
    184       5.4078      1.00000
    185       5.4282      1.00000
    186       5.4489      1.00000
    187       5.4694      1.00000
    188       5.4730      1.00000
    189       5.5569      1.00000
    190       5.5611      1.00000
    191       5.5785      1.00000
    192       5.5879      1.00000
    193       5.5896      1.00000
    194       5.6158      1.00000
    195       5.6292      1.00000
    196       5.6314      1.00000
    197       5.6345      1.00000
    198       5.6539      1.00000
    199       5.6554      1.00000
    200       5.6596      1.00000
    201       5.6687      1.00000
    202       5.6735      1.00000
    203       5.6997      1.00000
    204       5.7042      1.00000
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    206       5.7224      1.00000
    207       5.7453      1.00000
    208       5.7454      1.00000
    209       5.8290      1.00000
    210       5.8416      1.00000
    211       5.8633      1.00000
    212       5.9075      1.00000
    213       5.9159      1.00000
    214       5.9372      1.00000
    215       5.9464      1.00000
    216       5.9515      1.00000
    217       5.9775      1.00000
    218       6.0002      1.00000
    219       6.0167      1.00000
    220       6.0441      1.00000
    221       6.2070      1.00000
    222       6.2255      1.00000
    223       6.2984      1.00000
    224       6.3347      1.00000
    225       7.0529      0.52720
    226       7.1182      0.18807
    227       7.1650      0.06391
    228       7.1837     -0.04579
    229       7.2448     -0.02163
    230       7.2742     -0.01493
    231       7.3169     -0.01932
    232       7.3344     -0.01337
    233       7.3805     -0.01205
    234       7.4093      0.00000
    235       7.4537      0.00000
    236       7.4763      0.00000
    237       7.5525      0.00000
    238       7.5995      0.00000
    239       7.6093      0.00000
    240       7.6152      0.00000
    241       7.6378      0.00000
    242       7.6747      0.00000
    243       7.6956      0.00000
    244       7.7018      0.00000
    245       7.7121      0.00000
    246       7.7473      0.00000
    247       7.7579      0.00000
    248       7.8062      0.00000
    249       7.8544      0.00000
    250       7.8635      0.00000
    251       7.8759      0.00000
    252       7.9295      0.00000
    253       8.0718      0.00000
    254       8.1674      0.00000
    255       8.1777      0.00000
    256       8.2445      0.00000
    257       9.6616      0.00000
    258       9.9493      0.00000
    259      10.0667      0.00000
    260      10.0806      0.00000
    261      10.3493      0.00000
    262      10.4008      0.00000
    263      10.4980      0.00000
    264      10.5253      0.00000
    265      10.6695      0.00000
    266      10.7180      0.00000
    267      10.7278      0.00000
    268      10.8704      0.00000
    269      10.9644      0.00000
    270      10.9659      0.00000
    271      11.1213      0.00000
    272      11.1562      0.00000
    273      11.4093      0.00000
    274      11.6459      0.00000
    275      11.7055      0.00000
    276      11.8264      0.00000
    277      11.9475      0.00000
    278      11.9903      0.00000
    279      12.0714      0.00000
    280      12.1882      0.00000
    281      12.2921      0.00000
    282      12.4206      0.00000
    283      12.5784      0.00000
    284      12.5942      0.00000
    285      12.6836      0.00000
    286      12.8017      0.00000
    287      12.8050      0.00000
    288      12.8455      0.00000
    289      12.8560      0.00000
    290      12.9593      0.00000
    291      13.0137      0.00000
    292      13.0770      0.00000
    293      13.2148      0.00000
    294      13.2432      0.00000
    295      13.2587      0.00000
    296      13.3336      0.00000
    297      13.3349      0.00000
    298      13.3754      0.00000
    299      13.3762      0.00000
    300      13.4269      0.00000
    301      13.4585      0.00000
    302      13.5363      0.00000
    303      13.5430      0.00000
    304      13.5852      0.00000
    305      13.6644      0.00000
    306      13.7348      0.00000
    307      13.7489      0.00000
    308      13.7581      0.00000
    309      13.8359      0.00000
    310      13.9010      0.00000
    311      14.0091      0.00000
    312      14.0784      0.00000
    313      14.2754      0.00000
    314      14.2927      0.00000
    315      14.3712      0.00000
    316      14.5271      0.00000
    317      14.6302      0.00000
    318      14.6493      0.00000
    319      14.7171      0.00000
    320      14.9013      0.00000
    321      14.9036      0.00000
    322      14.9553      0.00000
    323      15.1034      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6821      1.00000
      2     -51.6817      1.00000
      3     -51.6817      1.00000
      4     -51.6802      1.00000
      5     -51.6802      1.00000
      6     -51.6798      1.00000
      7     -51.6546      1.00000
      8     -51.6510      1.00000
      9     -51.6510      1.00000
     10     -51.6493      1.00000
     11     -51.6490      1.00000
     12     -51.6490      1.00000
     13     -51.6473      1.00000
     14     -51.6473      1.00000
     15     -51.6470      1.00000
     16     -51.6468      1.00000
     17     -51.6468      1.00000
     18     -51.6456      1.00000
     19     -51.6426      1.00000
     20     -51.6390      1.00000
     21     -51.6390      1.00000
     22     -51.6307      1.00000
     23     -51.6307      1.00000
     24     -51.6293      1.00000
     25     -51.6258      1.00000
     26     -51.6255      1.00000
     27     -51.6255      1.00000
     28     -51.6246      1.00000
     29     -51.6246      1.00000
     30     -51.6242      1.00000
     31     -51.6197      1.00000
     32     -51.6197      1.00000
     33     -51.6084      1.00000
     34     -51.6070      1.00000
     35     -51.6070      1.00000
     36     -51.6050      1.00000
     37     -51.5875      1.00000
     38     -51.5869      1.00000
     39     -51.5869      1.00000
     40     -51.5130      1.00000
     41     -51.5129      1.00000
     42     -51.5129      1.00000
     43     -51.5014      1.00000
     44     -51.5014      1.00000
     45     -51.5014      1.00000
     46     -51.3438      1.00000
     47     -51.3438      1.00000
     48     -51.3438      1.00000
     49      -8.2926      1.00000
     50      -8.2802      1.00000
     51      -8.2069      1.00000
     52      -8.2069      1.00000
     53      -7.7786      1.00000
     54      -7.7786      1.00000
     55      -7.7031      1.00000
     56      -7.6041      1.00000
     57      -6.8153      1.00000
     58      -6.8028      1.00000
     59      -6.8028      1.00000
     60      -6.7620      1.00000
     61      -6.6232      1.00000
     62      -6.6232      1.00000
     63      -6.5727      1.00000
     64      -6.5727      1.00000
     65      -6.5608      1.00000
     66      -6.5608      1.00000
     67      -6.5277      1.00000
     68      -6.4725      1.00000
     69      -6.4725      1.00000
     70      -6.4601      1.00000
     71      -6.4115      1.00000
     72      -6.4115      1.00000
     73      -6.3755      1.00000
     74      -6.3545      1.00000
     75      -6.3545      1.00000
     76      -6.0864      1.00000
     77      -6.0388      1.00000
     78      -6.0388      1.00000
     79      -5.9413      1.00000
     80      -5.9144      1.00000
     81      -0.7697      1.00000
     82      -0.6161      1.00000
     83      -0.6161      1.00000
     84      -0.5044      1.00000
     85      -0.3835      1.00000
     86      -0.3835      1.00000
     87      -0.0917      1.00000
     88       0.2523      1.00000
     89       0.3460      1.00000
     90       0.3460      1.00000
     91       0.4873      1.00000
     92       0.4873      1.00000
     93       0.5015      1.00000
     94       0.5189      1.00000
     95       0.5359      1.00000
     96       0.5359      1.00000
     97       0.8289      1.00000
     98       0.9424      1.00000
     99       0.9424      1.00000
    100       1.0032      1.00000
    101       1.0548      1.00000
    102       1.0548      1.00000
    103       1.1152      1.00000
    104       1.1152      1.00000
    105       1.1404      1.00000
    106       1.1404      1.00000
    107       1.3921      1.00000
    108       1.4532      1.00000
    109       1.7218      1.00000
    110       1.7218      1.00000
    111       1.8110      1.00000
    112       1.8110      1.00000
    113       1.8138      1.00000
    114       1.8257      1.00000
    115       1.9352      1.00000
    116       1.9629      1.00000
    117       1.9629      1.00000
    118       2.0073      1.00000
    119       2.0073      1.00000
    120       2.0076      1.00000
    121       2.2970      1.00000
    122       2.3585      1.00000
    123       2.3585      1.00000
    124       2.3850      1.00000
    125       2.3850      1.00000
    126       2.4660      1.00000
    127       2.5150      1.00000
    128       2.5150      1.00000
    129       2.5204      1.00000
    130       2.5374      1.00000
    131       2.5374      1.00000
    132       2.5731      1.00000
    133       2.5969      1.00000
    134       2.5969      1.00000
    135       2.6153      1.00000
    136       2.6153      1.00000
    137       2.6206      1.00000
    138       2.7866      1.00000
    139       2.7942      1.00000
    140       2.7942      1.00000
    141       2.8314      1.00000
    142       2.8590      1.00000
    143       2.8725      1.00000
    144       2.8725      1.00000
    145       2.9444      1.00000
    146       2.9444      1.00000
    147       3.0579      1.00000
    148       3.0579      1.00000
    149       3.0861      1.00000
    150       3.0973      1.00000
    151       3.1377      1.00000
    152       3.1377      1.00000
    153       3.3717      1.00000
    154       3.3717      1.00000
    155       3.4157      1.00000
    156       3.6435      1.00000
    157       3.7335      1.00000
    158       3.7385      1.00000
    159       3.7385      1.00000
    160       3.8222      1.00000
    161       3.8222      1.00000
    162       4.0449      1.00000
    163       4.0449      1.00000
    164       4.2999      1.00000
    165       4.4403      1.00000
    166       4.5163      1.00000
    167       4.5715      1.00000
    168       4.5715      1.00000
    169       4.8442      1.00000
    170       4.8844      1.00000
    171       4.8844      1.00000
    172       4.9046      1.00000
    173       4.9854      1.00000
    174       4.9854      1.00000
    175       4.9990      1.00000
    176       4.9990      1.00000
    177       5.1506      1.00000
    178       5.1604      1.00000
    179       5.1604      1.00000
    180       5.2022      1.00000
    181       5.2022      1.00000
    182       5.2074      1.00000
    183       5.2360      1.00000
    184       5.2360      1.00000
    185       5.3328      1.00000
    186       5.3328      1.00000
    187       5.3712      1.00000
    188       5.4076      1.00000
    189       5.5121      1.00000
    190       5.5121      1.00000
    191       5.5292      1.00000
    192       5.5315      1.00000
    193       5.5745      1.00000
    194       5.5745      1.00000
    195       5.6055      1.00000
    196       5.6148      1.00000
    197       5.6148      1.00000
    198       5.6245      1.00000
    199       5.6323      1.00000
    200       5.6323      1.00000
    201       5.6677      1.00000
    202       5.6761      1.00000
    203       5.6761      1.00000
    204       5.6992      1.00000
    205       5.7657      1.00000
    206       5.7657      1.00000
    207       5.7954      1.00000
    208       5.7954      1.00000
    209       5.8066      1.00000
    210       5.8513      1.00000
    211       5.9002      1.00000
    212       5.9002      1.00000
    213       5.9102      1.00000
    214       5.9301      1.00000
    215       5.9301      1.00000
    216       5.9638      1.00000
    217       5.9638      1.00000
    218       5.9728      1.00000
    219       6.0166      1.00000
    220       6.0166      1.00000
    221       6.0327      1.00000
    222       6.0327      1.00000
    223       6.0548      1.00000
    224       6.1028      1.00000
    225       7.1066      0.31696
    226       7.1066      0.16472
    227       7.1199      0.10272
    228       7.1199      0.04247
    229       7.1655      0.01887
    230       7.2882     -0.01869
    231       7.3206     -0.02160
    232       7.4198     -0.02403
    233       7.4198     -0.01759
    234       7.4588      0.00000
    235       7.4588      0.00000
    236       7.5240      0.00000
    237       7.5240      0.00000
    238       7.5530      0.00000
    239       7.5994      0.00000
    240       7.5994      0.00000
    241       7.6201      0.00000
    242       7.7145      0.00000
    243       7.7145      0.00000
    244       7.7516      0.00000
    245       7.8574      0.00000
    246       7.8574      0.00000
    247       7.8778      0.00000
    248       7.9980      0.00000
    249       8.1305      0.00000
    250       8.1305      0.00000
    251       8.1373      0.00000
    252       8.2248      0.00000
    253       8.2350      0.00000
    254       8.2350      0.00000
    255       8.3160      0.00000
    256       8.3160      0.00000
    257       9.0318      0.00000
    258       9.6326      0.00000
    259       9.6326      0.00000
    260       9.8996      0.00000
    261       9.9651      0.00000
    262      10.2330      0.00000
    263      10.2330      0.00000
    264      10.2883      0.00000
    265      10.3201      0.00000
    266      10.3201      0.00000
    267      10.4425      0.00000
    268      10.8618      0.00000
    269      10.8618      0.00000
    270      10.9537      0.00000
    271      10.9537      0.00000
    272      11.1602      0.00000
    273      11.2913      0.00000
    274      11.2913      0.00000
    275      11.6586      0.00000
    276      11.6680      0.00000
    277      11.6680      0.00000
    278      11.7649      0.00000
    279      11.8369      0.00000
    280      11.9749      0.00000
    281      12.0963      0.00000
    282      12.0963      0.00000
    283      12.1002      0.00000
    284      12.1002      0.00000
    285      12.3728      0.00000
    286      12.4032      0.00000
    287      12.6397      0.00000
    288      12.6397      0.00000
    289      12.8256      0.00000
    290      12.8256      0.00000
    291      12.9538      0.00000
    292      13.3098      0.00000
    293      13.3098      0.00000
    294      13.4597      0.00000
    295      13.4745      0.00000
    296      13.4745      0.00000
    297      13.4885      0.00000
    298      13.5377      0.00000
    299      13.6521      0.00000
    300      13.6788      0.00000
    301      13.6788      0.00000
    302      13.7433      0.00000
    303      13.7433      0.00000
    304      13.8417      0.00000
    305      13.8417      0.00000
    306      14.1198      0.00000
    307      14.2438      0.00000
    308      14.5046      0.00000
    309      14.5046      0.00000
    310      14.5918      0.00000
    311      14.5918      0.00000
    312      14.6437      0.00000
    313      14.6821      0.00000
    314      14.6821      0.00000
    315      14.7832      0.00000
    316      14.7832      0.00000
    317      14.8270      0.00000
    318      14.8801      0.00000
    319      15.0114      0.00000
    320      15.0114      0.00000
    321      15.0354      0.00000
    322      15.1142      0.00000
    323      15.2040      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6821      1.00000
      2     -51.6816      1.00000
      3     -51.6816      1.00000
      4     -51.6802      1.00000
      5     -51.6802      1.00000
      6     -51.6797      1.00000
      7     -51.6546      1.00000
      8     -51.6510      1.00000
      9     -51.6510      1.00000
     10     -51.6492      1.00000
     11     -51.6489      1.00000
     12     -51.6489      1.00000
     13     -51.6472      1.00000
     14     -51.6472      1.00000
     15     -51.6469      1.00000
     16     -51.6468      1.00000
     17     -51.6468      1.00000
     18     -51.6456      1.00000
     19     -51.6426      1.00000
     20     -51.6390      1.00000
     21     -51.6390      1.00000
     22     -51.6308      1.00000
     23     -51.6308      1.00000
     24     -51.6294      1.00000
     25     -51.6257      1.00000
     26     -51.6254      1.00000
     27     -51.6254      1.00000
     28     -51.6245      1.00000
     29     -51.6245      1.00000
     30     -51.6241      1.00000
     31     -51.6182      1.00000
     32     -51.6182      1.00000
     33     -51.6082      1.00000
     34     -51.6069      1.00000
     35     -51.6069      1.00000
     36     -51.6039      1.00000
     37     -51.5875      1.00000
     38     -51.5869      1.00000
     39     -51.5869      1.00000
     40     -51.5116      1.00000
     41     -51.5116      1.00000
     42     -51.5116      1.00000
     43     -51.4999      1.00000
     44     -51.4999      1.00000
     45     -51.4999      1.00000
     46     -51.3420      1.00000
     47     -51.3420      1.00000
     48     -51.3420      1.00000
     49      -8.7739      1.00000
     50      -7.9513      1.00000
     51      -7.8923      1.00000
     52      -7.8923      1.00000
     53      -7.8614      1.00000
     54      -7.8292      1.00000
     55      -7.8292      1.00000
     56      -7.1788      1.00000
     57      -6.9227      1.00000
     58      -6.9227      1.00000
     59      -6.8855      1.00000
     60      -6.8855      1.00000
     61      -6.8582      1.00000
     62      -6.7738      1.00000
     63      -6.7738      1.00000
     64      -6.7256      1.00000
     65      -6.7091      1.00000
     66      -6.7091      1.00000
     67      -6.4963      1.00000
     68      -6.4963      1.00000
     69      -6.4877      1.00000
     70      -6.4622      1.00000
     71      -6.3573      1.00000
     72      -6.3573      1.00000
     73      -6.1854      1.00000
     74      -6.1798      1.00000
     75      -6.1669      1.00000
     76      -6.1669      1.00000
     77      -6.0229      1.00000
     78      -5.9287      1.00000
     79      -5.9287      1.00000
     80      -5.7964      1.00000
     81      -1.5724      1.00000
     82      -0.7360      1.00000
     83      -0.4456      1.00000
     84      -0.2331      1.00000
     85      -0.2331      1.00000
     86       0.0749      1.00000
     87       0.0749      1.00000
     88       0.0922      1.00000
     89       0.1300      1.00000
     90       0.1300      1.00000
     91       0.4353      1.00000
     92       0.4353      1.00000
     93       0.4578      1.00000
     94       0.6233      1.00000
     95       0.6233      1.00000
     96       0.8805      1.00000
     97       0.9436      1.00000
     98       0.9436      1.00000
     99       1.0390      1.00000
    100       1.0390      1.00000
    101       1.0584      1.00000
    102       1.1473      1.00000
    103       1.1473      1.00000
    104       1.1715      1.00000
    105       1.3239      1.00000
    106       1.6291      1.00000
    107       1.6291      1.00000
    108       1.7895      1.00000
    109       1.7895      1.00000
    110       1.8657      1.00000
    111       1.8798      1.00000
    112       1.9199      1.00000
    113       1.9199      1.00000
    114       1.9452      1.00000
    115       1.9452      1.00000
    116       1.9779      1.00000
    117       1.9859      1.00000
    118       2.0076      1.00000
    119       2.0076      1.00000
    120       2.0415      1.00000
    121       2.0415      1.00000
    122       2.0575      1.00000
    123       2.1186      1.00000
    124       2.1482      1.00000
    125       2.1482      1.00000
    126       2.1529      1.00000
    127       2.2107      1.00000
    128       2.3072      1.00000
    129       2.3072      1.00000
    130       2.3443      1.00000
    131       2.3443      1.00000
    132       2.4844      1.00000
    133       2.4844      1.00000
    134       2.5441      1.00000
    135       2.5441      1.00000
    136       2.8762      1.00000
    137       2.8762      1.00000
    138       2.8825      1.00000
    139       2.8976      1.00000
    140       2.9233      1.00000
    141       2.9515      1.00000
    142       2.9526      1.00000
    143       2.9526      1.00000
    144       3.0190      1.00000
    145       3.0190      1.00000
    146       3.0538      1.00000
    147       3.1092      1.00000
    148       3.1092      1.00000
    149       3.1265      1.00000
    150       3.1265      1.00000
    151       3.2369      1.00000
    152       3.2376      1.00000
    153       3.2847      1.00000
    154       3.2847      1.00000
    155       3.3904      1.00000
    156       3.3904      1.00000
    157       3.4390      1.00000
    158       3.6259      1.00000
    159       3.7952      1.00000
    160       3.9534      1.00000
    161       3.9534      1.00000
    162       4.1017      1.00000
    163       4.1017      1.00000
    164       4.1447      1.00000
    165       4.1945      1.00000
    166       4.1945      1.00000
    167       4.2173      1.00000
    168       4.4640      1.00000
    169       4.5371      1.00000
    170       4.5371      1.00000
    171       4.6677      1.00000
    172       4.6677      1.00000
    173       4.7068      1.00000
    174       4.8253      1.00000
    175       4.8253      1.00000
    176       4.8336      1.00000
    177       5.1119      1.00000
    178       5.1119      1.00000
    179       5.1158      1.00000
    180       5.1557      1.00000
    181       5.1557      1.00000
    182       5.2843      1.00000
    183       5.2843      1.00000
    184       5.3326      1.00000
    185       5.3592      1.00000
    186       5.5390      1.00000
    187       5.5763      1.00000
    188       5.5763      1.00000
    189       5.6068      1.00000
    190       5.6114      1.00000
    191       5.6144      1.00000
    192       5.6144      1.00000
    193       5.6183      1.00000
    194       5.6183      1.00000
    195       5.6468      1.00000
    196       5.6468      1.00000
    197       5.6483      1.00000
    198       5.6765      1.00000
    199       5.6765      1.00000
    200       5.6873      1.00000
    201       5.7044      1.00000
    202       5.7221      1.00000
    203       5.7221      1.00000
    204       5.7727      1.00000
    205       5.7727      1.00000
    206       5.7752      1.00000
    207       5.7790      1.00000
    208       5.8212      1.00000
    209       5.8212      1.00000
    210       5.8914      1.00000
    211       5.8914      1.00000
    212       5.9757      1.00000
    213       5.9807      1.00000
    214       5.9807      1.00000
    215       6.0400      1.00000
    216       6.0778      1.00000
    217       6.0778      1.00000
    218       6.0886      1.00000
    219       6.2379      1.00000
    220       6.2379      1.00000
    221       6.2980      1.00000
    222       6.3478      1.00000
    223       6.3478      1.00000
    224       6.3619      1.00000
    225       6.3959      1.14135
    226       6.5317      1.21863
    227       6.6001      1.19546
    228       6.6001      1.33974
    229       6.6206      0.92417
    230       6.6206      0.74899
    231       6.7674      0.34411
    232       6.7825      0.25203
    233       6.7825      0.20923
    234       6.9655      0.00000
    235       6.9884      0.00000
    236       6.9884      0.00000
    237       7.9337      0.00000
    238       7.9337      0.00000
    239       7.9868      0.00000
    240       7.9868      0.00000
    241       7.9945      0.00000
    242       8.0234      0.00000
    243       8.0234      0.00000
    244       8.0696      0.00000
    245       8.1086      0.00000
    246       8.1460      0.00000
    247       8.1742      0.00000
    248       8.1742      0.00000
    249       8.2030      0.00000
    250       8.2344      0.00000
    251       8.2344      0.00000
    252       8.3632      0.00000
    253       8.3632      0.00000
    254       8.4422      0.00000
    255       8.4422      0.00000
    256       8.4753      0.00000
    257       8.6316      0.00000
    258       9.0924      0.00000
    259       9.3057      0.00000
    260       9.3057      0.00000
    261       9.8393      0.00000
    262      10.7731      0.00000
    263      10.7731      0.00000
    264      10.9263      0.00000
    265      11.0525      0.00000
    266      11.0525      0.00000
    267      11.1761      0.00000
    268      11.2071      0.00000
    269      11.2071      0.00000
    270      11.4541      0.00000
    271      11.5334      0.00000
    272      11.5334      0.00000
    273      11.6596      0.00000
    274      11.6596      0.00000
    275      11.8135      0.00000
    276      11.9993      0.00000
    277      12.0194      0.00000
    278      12.1715      0.00000
    279      12.1715      0.00000
    280      12.2443      0.00000
    281      12.2443      0.00000
    282      12.4009      0.00000
    283      12.5553      0.00000
    284      12.5971      0.00000
    285      12.5971      0.00000
    286      12.6614      0.00000
    287      12.7208      0.00000
    288      12.7208      0.00000
    289      12.9625      0.00000
    290      12.9625      0.00000
    291      12.9752      0.00000
    292      12.9752      0.00000
    293      13.0307      0.00000
    294      13.0978      0.00000
    295      13.1077      0.00000
    296      13.1077      0.00000
    297      13.1393      0.00000
    298      13.1906      0.00000
    299      13.1906      0.00000
    300      13.3471      0.00000
    301      13.3777      0.00000
    302      13.3777      0.00000
    303      13.6355      0.00000
    304      13.6503      0.00000
    305      13.6503      0.00000
    306      13.7750      0.00000
    307      13.8061      0.00000
    308      13.8061      0.00000
    309      14.4052      0.00000
    310      14.4052      0.00000
    311      14.4333      0.00000
    312      14.4592      0.00000
    313      14.4592      0.00000
    314      14.7546      0.00000
    315      14.7546      0.00000
    316      14.8454      0.00000
    317      14.8918      0.00000
    318      14.9679      0.00000
    319      14.9679      0.00000
    320      14.9724      0.00000
    321      15.0487      0.00000
    322      15.0842      0.00000
    323      15.0842      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6820      1.00000
      2     -51.6816      1.00000
      3     -51.6816      1.00000
      4     -51.6802      1.00000
      5     -51.6802      1.00000
      6     -51.6797      1.00000
      7     -51.6546      1.00000
      8     -51.6510      1.00000
      9     -51.6510      1.00000
     10     -51.6492      1.00000
     11     -51.6490      1.00000
     12     -51.6489      1.00000
     13     -51.6473      1.00000
     14     -51.6472      1.00000
     15     -51.6470      1.00000
     16     -51.6468      1.00000
     17     -51.6467      1.00000
     18     -51.6456      1.00000
     19     -51.6426      1.00000
     20     -51.6390      1.00000
     21     -51.6390      1.00000
     22     -51.6308      1.00000
     23     -51.6308      1.00000
     24     -51.6294      1.00000
     25     -51.6257      1.00000
     26     -51.6254      1.00000
     27     -51.6254      1.00000
     28     -51.6245      1.00000
     29     -51.6245      1.00000
     30     -51.6241      1.00000
     31     -51.6182      1.00000
     32     -51.6182      1.00000
     33     -51.6082      1.00000
     34     -51.6069      1.00000
     35     -51.6069      1.00000
     36     -51.6039      1.00000
     37     -51.5875      1.00000
     38     -51.5869      1.00000
     39     -51.5869      1.00000
     40     -51.5116      1.00000
     41     -51.5116      1.00000
     42     -51.5116      1.00000
     43     -51.4999      1.00000
     44     -51.4999      1.00000
     45     -51.4999      1.00000
     46     -51.3420      1.00000
     47     -51.3420      1.00000
     48     -51.3420      1.00000
     49      -8.5579      1.00000
     50      -8.4889      1.00000
     51      -7.8707      1.00000
     52      -7.8625      1.00000
     53      -7.8566      1.00000
     54      -7.7928      1.00000
     55      -7.3184      1.00000
     56      -7.2954      1.00000
     57      -7.1457      1.00000
     58      -7.1047      1.00000
     59      -7.0967      1.00000
     60      -6.9201      1.00000
     61      -6.7258      1.00000
     62      -6.7190      1.00000
     63      -6.6868      1.00000
     64      -6.6244      1.00000
     65      -6.5985      1.00000
     66      -6.5981      1.00000
     67      -6.5841      1.00000
     68      -6.4578      1.00000
     69      -6.4238      1.00000
     70      -6.3832      1.00000
     71      -6.3199      1.00000
     72      -6.3167      1.00000
     73      -6.2932      1.00000
     74      -6.2705      1.00000
     75      -6.2473      1.00000
     76      -6.0840      1.00000
     77      -6.0149      1.00000
     78      -5.9563      1.00000
     79      -5.9457      1.00000
     80      -5.8495      1.00000
     81      -1.0558      1.00000
     82      -0.9653      1.00000
     83      -0.5526      1.00000
     84      -0.3509      1.00000
     85      -0.1067      1.00000
     86       0.0403      1.00000
     87       0.0666      1.00000
     88       0.1695      1.00000
     89       0.2036      1.00000
     90       0.2375      1.00000
     91       0.2637      1.00000
     92       0.3004      1.00000
     93       0.3820      1.00000
     94       0.3900      1.00000
     95       0.4708      1.00000
     96       0.6361      1.00000
     97       0.7189      1.00000
     98       0.9534      1.00000
     99       1.0902      1.00000
    100       1.1100      1.00000
    101       1.1309      1.00000
    102       1.1822      1.00000
    103       1.3260      1.00000
    104       1.3641      1.00000
    105       1.3815      1.00000
    106       1.4354      1.00000
    107       1.4704      1.00000
    108       1.4958      1.00000
    109       1.5518      1.00000
    110       1.5881      1.00000
    111       1.7370      1.00000
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    113       1.8223      1.00000
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    115       1.8491      1.00000
    116       1.8617      1.00000
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    120       2.0846      1.00000
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    128       2.5244      1.00000
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    131       2.5902      1.00000
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    138       2.7800      1.00000
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    140       2.8608      1.00000
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    143       2.9923      1.00000
    144       3.0303      1.00000
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    162       4.0053      1.00000
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    171       4.3356      1.00000
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    198       5.6318      1.00000
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    200       5.6779      1.00000
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    211       5.8608      1.00000
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    213       5.9403      1.00000
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    215       6.0056      1.00000
    216       6.0141      1.00000
    217       6.1461      1.00000
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    220       6.1760      1.00000
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    222       6.3121      1.00000
    223       6.3178      1.00000
    224       6.3447      1.00000
    225       6.6290      1.11284
    226       6.7810      0.94116
    227       6.8064      0.83462
    228       6.9352      0.38068
    229       7.0913      0.06388
    230       7.1440      0.03521
    231       7.1763      0.00444
    232       7.2166     -0.00071
    233       7.2626     -0.00306
    234       7.3124      0.00000
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    240       7.5843      0.00000
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    242       7.6427      0.00000
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    248       8.0162      0.00000
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    250       8.0878      0.00000
    251       8.1676      0.00000
    252       8.1691      0.00000
    253       8.2122      0.00000
    254       8.2934      0.00000
    255       8.3275      0.00000
    256       8.3602      0.00000
    257       9.4717      0.00000
    258       9.5600      0.00000
    259      10.0241      0.00000
    260      10.0505      0.00000
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    262      10.3474      0.00000
    263      10.4610      0.00000
    264      10.4971      0.00000
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    266      10.7627      0.00000
    267      11.1041      0.00000
    268      11.1352      0.00000
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    270      11.5242      0.00000
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    276      11.9138      0.00000
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    279      12.1610      0.00000
    280      12.2120      0.00000
    281      12.4115      0.00000
    282      12.5824      0.00000
    283      12.6703      0.00000
    284      12.7458      0.00000
    285      12.7537      0.00000
    286      12.8026      0.00000
    287      12.8143      0.00000
    288      12.8537      0.00000
    289      12.8584      0.00000
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    292      13.0476      0.00000
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    300      13.4484      0.00000
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    307      13.8561      0.00000
    308      13.8862      0.00000
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    310      13.9577      0.00000
    311      14.0446      0.00000
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    314      14.2489      0.00000
    315      14.2777      0.00000
    316      14.3374      0.00000
    317      14.3890      0.00000
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    320      14.5913      0.00000
    321      14.7491      0.00000
    322      14.7676      0.00000
    323      14.9426      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6820      1.00000
      2     -51.6816      1.00000
      3     -51.6816      1.00000
      4     -51.6802      1.00000
      5     -51.6802      1.00000
      6     -51.6798      1.00000
      7     -51.6546      1.00000
      8     -51.6510      1.00000
      9     -51.6510      1.00000
     10     -51.6492      1.00000
     11     -51.6490      1.00000
     12     -51.6489      1.00000
     13     -51.6473      1.00000
     14     -51.6472      1.00000
     15     -51.6470      1.00000
     16     -51.6468      1.00000
     17     -51.6467      1.00000
     18     -51.6456      1.00000
     19     -51.6426      1.00000
     20     -51.6390      1.00000
     21     -51.6390      1.00000
     22     -51.6308      1.00000
     23     -51.6308      1.00000
     24     -51.6294      1.00000
     25     -51.6257      1.00000
     26     -51.6254      1.00000
     27     -51.6254      1.00000
     28     -51.6245      1.00000
     29     -51.6245      1.00000
     30     -51.6241      1.00000
     31     -51.6182      1.00000
     32     -51.6182      1.00000
     33     -51.6082      1.00000
     34     -51.6069      1.00000
     35     -51.6069      1.00000
     36     -51.6039      1.00000
     37     -51.5875      1.00000
     38     -51.5869      1.00000
     39     -51.5869      1.00000
     40     -51.5116      1.00000
     41     -51.5116      1.00000
     42     -51.5116      1.00000
     43     -51.4999      1.00000
     44     -51.4999      1.00000
     45     -51.4999      1.00000
     46     -51.3420      1.00000
     47     -51.3420      1.00000
     48     -51.3420      1.00000
     49      -8.3883      1.00000
     50      -8.2881      1.00000
     51      -8.2864      1.00000
     52      -8.2667      1.00000
     53      -7.5371      1.00000
     54      -7.5188      1.00000
     55      -7.4866      1.00000
     56      -7.4705      1.00000
     57      -7.0966      1.00000
     58      -7.0917      1.00000
     59      -7.0424      1.00000
     60      -6.9342      1.00000
     61      -6.6402      1.00000
     62      -6.6301      1.00000
     63      -6.6168      1.00000
     64      -6.6067      1.00000
     65      -6.5671      1.00000
     66      -6.5603      1.00000
     67      -6.5110      1.00000
     68      -6.4816      1.00000
     69      -6.4665      1.00000
     70      -6.4072      1.00000
     71      -6.3886      1.00000
     72      -6.3591      1.00000
     73      -6.3543      1.00000
     74      -6.2626      1.00000
     75      -6.2462      1.00000
     76      -6.0470      1.00000
     77      -6.0285      1.00000
     78      -6.0260      1.00000
     79      -5.9077      1.00000
     80      -5.8896      1.00000
     81      -0.8173      1.00000
     82      -0.7096      1.00000
     83      -0.6864      1.00000
     84      -0.4809      1.00000
     85      -0.3009      1.00000
     86      -0.2813      1.00000
     87      -0.2407      1.00000
     88       0.2099      1.00000
     89       0.3030      1.00000
     90       0.3429      1.00000
     91       0.3835      1.00000
     92       0.5274      1.00000
     93       0.6090      1.00000
     94       0.6926      1.00000
     95       0.7013      1.00000
     96       0.7283      1.00000
     97       0.8179      1.00000
     98       0.8696      1.00000
     99       0.9460      1.00000
    100       0.9474      1.00000
    101       1.0824      1.00000
    102       1.1179      1.00000
    103       1.1414      1.00000
    104       1.1860      1.00000
    105       1.2039      1.00000
    106       1.2360      1.00000
    107       1.2490      1.00000
    108       1.2619      1.00000
    109       1.3195      1.00000
    110       1.3816      1.00000
    111       1.5207      1.00000
    112       1.5958      1.00000
    113       1.8703      1.00000
    114       1.9178      1.00000
    115       1.9734      1.00000
    116       1.9784      1.00000
    117       2.0233      1.00000
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    119       2.1356      1.00000
    120       2.1708      1.00000
    121       2.2800      1.00000
    122       2.3250      1.00000
    123       2.3857      1.00000
    124       2.4362      1.00000
    125       2.4797      1.00000
    126       2.5357      1.00000
    127       2.5659      1.00000
    128       2.6117      1.00000
    129       2.6389      1.00000
    130       2.6746      1.00000
    131       2.6807      1.00000
    132       2.6982      1.00000
    133       2.7009      1.00000
    134       2.7165      1.00000
    135       2.7261      1.00000
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    137       2.7561      1.00000
    138       2.7734      1.00000
    139       2.8065      1.00000
    140       2.8208      1.00000
    141       2.8633      1.00000
    142       2.8670      1.00000
    143       2.8745      1.00000
    144       2.9230      1.00000
    145       2.9589      1.00000
    146       3.0200      1.00000
    147       3.0480      1.00000
    148       3.0634      1.00000
    149       3.1490      1.00000
    150       3.1617      1.00000
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    152       3.3038      1.00000
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    154       3.3905      1.00000
    155       3.4241      1.00000
    156       3.5173      1.00000
    157       3.7366      1.00000
    158       3.8130      1.00000
    159       3.8881      1.00000
    160       3.9424      1.00000
    161       3.9796      1.00000
    162       3.9853      1.00000
    163       4.0911      1.00000
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    165       4.1336      1.00000
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    170       4.3564      1.00000
    171       4.4052      1.00000
    172       4.4058      1.00000
    173       4.8589      1.00000
    174       4.8863      1.00000
    175       4.9167      1.00000
    176       4.9617      1.00000
    177       5.1751      1.00000
    178       5.2145      1.00000
    179       5.2292      1.00000
    180       5.2425      1.00000
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    182       5.3229      1.00000
    183       5.3616      1.00000
    184       5.4079      1.00000
    185       5.4284      1.00000
    186       5.4491      1.00000
    187       5.4696      1.00000
    188       5.4732      1.00000
    189       5.5571      1.00000
    190       5.5612      1.00000
    191       5.5786      1.00000
    192       5.5881      1.00000
    193       5.5897      1.00000
    194       5.6160      1.00000
    195       5.6293      1.00000
    196       5.6319      1.00000
    197       5.6346      1.00000
    198       5.6541      1.00000
    199       5.6557      1.00000
    200       5.6599      1.00000
    201       5.6689      1.00000
    202       5.6738      1.00000
    203       5.6999      1.00000
    204       5.7044      1.00000
    205       5.7154      1.00000
    206       5.7226      1.00000
    207       5.7455      1.00000
    208       5.7458      1.00000
    209       5.8294      1.00000
    210       5.8417      1.00000
    211       5.8635      1.00000
    212       5.9077      1.00000
    213       5.9162      1.00000
    214       5.9375      1.00000
    215       5.9466      1.00000
    216       5.9518      1.00000
    217       5.9780      1.00000
    218       6.0006      1.00000
    219       6.0169      1.00000
    220       6.0443      1.00000
    221       6.2072      1.00000
    222       6.2257      1.00000
    223       6.2986      1.00000
    224       6.3348      1.00000
    225       7.0536      0.52416
    226       7.1194      0.18467
    227       7.1653      0.06336
    228       7.1843     -0.04624
    229       7.2456     -0.02181
    230       7.2744     -0.01493
    231       7.3172     -0.01933
    232       7.3351     -0.01332
    233       7.3811     -0.01203
    234       7.4094      0.00000
    235       7.4540      0.00000
    236       7.4765      0.00000
    237       7.5528      0.00000
    238       7.6000      0.00000
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    240       7.6155      0.00000
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    242       7.6749      0.00000
    243       7.6957      0.00000
    244       7.7019      0.00000
    245       7.7123      0.00000
    246       7.7475      0.00000
    247       7.7580      0.00000
    248       7.8063      0.00000
    249       7.8545      0.00000
    250       7.8636      0.00000
    251       7.8760      0.00000
    252       7.9296      0.00000
    253       8.0722      0.00000
    254       8.1677      0.00000
    255       8.1778      0.00000
    256       8.2446      0.00000
    257       9.6619      0.00000
    258       9.9497      0.00000
    259      10.0668      0.00000
    260      10.0807      0.00000
    261      10.3493      0.00000
    262      10.4008      0.00000
    263      10.4983      0.00000
    264      10.5258      0.00000
    265      10.6696      0.00000
    266      10.7180      0.00000
    267      10.7279      0.00000
    268      10.8705      0.00000
    269      10.9645      0.00000
    270      10.9659      0.00000
    271      11.1214      0.00000
    272      11.1563      0.00000
    273      11.4094      0.00000
    274      11.6460      0.00000
    275      11.7055      0.00000
    276      11.8265      0.00000
    277      11.9478      0.00000
    278      11.9904      0.00000
    279      12.0715      0.00000
    280      12.1883      0.00000
    281      12.2922      0.00000
    282      12.4208      0.00000
    283      12.5784      0.00000
    284      12.5943      0.00000
    285      12.6837      0.00000
    286      12.8019      0.00000
    287      12.8051      0.00000
    288      12.8455      0.00000
    289      12.8561      0.00000
    290      12.9594      0.00000
    291      13.0138      0.00000
    292      13.0770      0.00000
    293      13.2148      0.00000
    294      13.2432      0.00000
    295      13.2588      0.00000
    296      13.3337      0.00000
    297      13.3350      0.00000
    298      13.3755      0.00000
    299      13.3762      0.00000
    300      13.4270      0.00000
    301      13.4585      0.00000
    302      13.5364      0.00000
    303      13.5430      0.00000
    304      13.5853      0.00000
    305      13.6645      0.00000
    306      13.7348      0.00000
    307      13.7489      0.00000
    308      13.7582      0.00000
    309      13.8360      0.00000
    310      13.9011      0.00000
    311      14.0091      0.00000
    312      14.0784      0.00000
    313      14.2754      0.00000
    314      14.2928      0.00000
    315      14.3713      0.00000
    316      14.5271      0.00000
    317      14.6302      0.00000
    318      14.6494      0.00000
    319      14.7171      0.00000
    320      14.9013      0.00000
    321      14.9037      0.00000
    322      14.9554      0.00000
    323      15.1034      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6820      1.00000
      2     -51.6816      1.00000
      3     -51.6816      1.00000
      4     -51.6802      1.00000
      5     -51.6802      1.00000
      6     -51.6798      1.00000
      7     -51.6546      1.00000
      8     -51.6510      1.00000
      9     -51.6510      1.00000
     10     -51.6492      1.00000
     11     -51.6489      1.00000
     12     -51.6489      1.00000
     13     -51.6472      1.00000
     14     -51.6472      1.00000
     15     -51.6469      1.00000
     16     -51.6468      1.00000
     17     -51.6468      1.00000
     18     -51.6456      1.00000
     19     -51.6426      1.00000
     20     -51.6390      1.00000
     21     -51.6390      1.00000
     22     -51.6308      1.00000
     23     -51.6308      1.00000
     24     -51.6294      1.00000
     25     -51.6257      1.00000
     26     -51.6254      1.00000
     27     -51.6254      1.00000
     28     -51.6245      1.00000
     29     -51.6245      1.00000
     30     -51.6241      1.00000
     31     -51.6182      1.00000
     32     -51.6182      1.00000
     33     -51.6082      1.00000
     34     -51.6069      1.00000
     35     -51.6069      1.00000
     36     -51.6039      1.00000
     37     -51.5875      1.00000
     38     -51.5869      1.00000
     39     -51.5869      1.00000
     40     -51.5116      1.00000
     41     -51.5116      1.00000
     42     -51.5116      1.00000
     43     -51.4999      1.00000
     44     -51.4999      1.00000
     45     -51.4999      1.00000
     46     -51.3420      1.00000
     47     -51.3420      1.00000
     48     -51.3420      1.00000
     49      -8.2925      1.00000
     50      -8.2802      1.00000
     51      -8.2069      1.00000
     52      -8.2069      1.00000
     53      -7.7786      1.00000
     54      -7.7786      1.00000
     55      -7.7031      1.00000
     56      -7.6040      1.00000
     57      -6.8153      1.00000
     58      -6.8028      1.00000
     59      -6.8028      1.00000
     60      -6.7620      1.00000
     61      -6.6232      1.00000
     62      -6.6232      1.00000
     63      -6.5727      1.00000
     64      -6.5727      1.00000
     65      -6.5608      1.00000
     66      -6.5608      1.00000
     67      -6.5277      1.00000
     68      -6.4725      1.00000
     69      -6.4725      1.00000
     70      -6.4600      1.00000
     71      -6.4115      1.00000
     72      -6.4115      1.00000
     73      -6.3755      1.00000
     74      -6.3544      1.00000
     75      -6.3544      1.00000
     76      -6.0864      1.00000
     77      -6.0387      1.00000
     78      -6.0387      1.00000
     79      -5.9412      1.00000
     80      -5.9144      1.00000
     81      -0.7697      1.00000
     82      -0.6161      1.00000
     83      -0.6161      1.00000
     84      -0.5044      1.00000
     85      -0.3835      1.00000
     86      -0.3835      1.00000
     87      -0.0916      1.00000
     88       0.2524      1.00000
     89       0.3461      1.00000
     90       0.3461      1.00000
     91       0.4873      1.00000
     92       0.4873      1.00000
     93       0.5015      1.00000
     94       0.5189      1.00000
     95       0.5360      1.00000
     96       0.5360      1.00000
     97       0.8290      1.00000
     98       0.9424      1.00000
     99       0.9424      1.00000
    100       1.0033      1.00000
    101       1.0548      1.00000
    102       1.0548      1.00000
    103       1.1153      1.00000
    104       1.1153      1.00000
    105       1.1405      1.00000
    106       1.1405      1.00000
    107       1.3921      1.00000
    108       1.4533      1.00000
    109       1.7219      1.00000
    110       1.7219      1.00000
    111       1.8112      1.00000
    112       1.8112      1.00000
    113       1.8138      1.00000
    114       1.8258      1.00000
    115       1.9354      1.00000
    116       1.9630      1.00000
    117       1.9630      1.00000
    118       2.0073      1.00000
    119       2.0073      1.00000
    120       2.0076      1.00000
    121       2.2971      1.00000
    122       2.3586      1.00000
    123       2.3586      1.00000
    124       2.3851      1.00000
    125       2.3851      1.00000
    126       2.4661      1.00000
    127       2.5151      1.00000
    128       2.5151      1.00000
    129       2.5205      1.00000
    130       2.5375      1.00000
    131       2.5375      1.00000
    132       2.5731      1.00000
    133       2.5970      1.00000
    134       2.5970      1.00000
    135       2.6157      1.00000
    136       2.6157      1.00000
    137       2.6206      1.00000
    138       2.7868      1.00000
    139       2.7944      1.00000
    140       2.7944      1.00000
    141       2.8315      1.00000
    142       2.8594      1.00000
    143       2.8725      1.00000
    144       2.8725      1.00000
    145       2.9447      1.00000
    146       2.9447      1.00000
    147       3.0580      1.00000
    148       3.0580      1.00000
    149       3.0862      1.00000
    150       3.0976      1.00000
    151       3.1378      1.00000
    152       3.1378      1.00000
    153       3.3718      1.00000
    154       3.3718      1.00000
    155       3.4158      1.00000
    156       3.6435      1.00000
    157       3.7336      1.00000
    158       3.7385      1.00000
    159       3.7385      1.00000
    160       3.8223      1.00000
    161       3.8223      1.00000
    162       4.0450      1.00000
    163       4.0450      1.00000
    164       4.3001      1.00000
    165       4.4403      1.00000
    166       4.5163      1.00000
    167       4.5715      1.00000
    168       4.5715      1.00000
    169       4.8442      1.00000
    170       4.8844      1.00000
    171       4.8844      1.00000
    172       4.9047      1.00000
    173       4.9856      1.00000
    174       4.9856      1.00000
    175       4.9991      1.00000
    176       4.9991      1.00000
    177       5.1510      1.00000
    178       5.1607      1.00000
    179       5.1607      1.00000
    180       5.2022      1.00000
    181       5.2022      1.00000
    182       5.2078      1.00000
    183       5.2362      1.00000
    184       5.2362      1.00000
    185       5.3329      1.00000
    186       5.3329      1.00000
    187       5.3717      1.00000
    188       5.4077      1.00000
    189       5.5123      1.00000
    190       5.5123      1.00000
    191       5.5297      1.00000
    192       5.5315      1.00000
    193       5.5745      1.00000
    194       5.5745      1.00000
    195       5.6056      1.00000
    196       5.6148      1.00000
    197       5.6148      1.00000
    198       5.6248      1.00000
    199       5.6328      1.00000
    200       5.6328      1.00000
    201       5.6678      1.00000
    202       5.6766      1.00000
    203       5.6766      1.00000
    204       5.6994      1.00000
    205       5.7658      1.00000
    206       5.7658      1.00000
    207       5.7957      1.00000
    208       5.7957      1.00000
    209       5.8069      1.00000
    210       5.8514      1.00000
    211       5.9004      1.00000
    212       5.9004      1.00000
    213       5.9103      1.00000
    214       5.9302      1.00000
    215       5.9302      1.00000
    216       5.9640      1.00000
    217       5.9640      1.00000
    218       5.9728      1.00000
    219       6.0172      1.00000
    220       6.0172      1.00000
    221       6.0328      1.00000
    222       6.0328      1.00000
    223       6.0553      1.00000
    224       6.1029      1.00000
    225       7.1078      0.31361
    226       7.1078      0.16202
    227       7.1204      0.10156
    228       7.1204      0.04168
    229       7.1658      0.01873
    230       7.2888     -0.01882
    231       7.3210     -0.02161
    232       7.4198     -0.02388
    233       7.4198     -0.01751
    234       7.4591      0.00000
    235       7.4591      0.00000
    236       7.5249      0.00000
    237       7.5249      0.00000
    238       7.5529      0.00000
    239       7.5995      0.00000
    240       7.5995      0.00000
    241       7.6203      0.00000
    242       7.7146      0.00000
    243       7.7146      0.00000
    244       7.7517      0.00000
    245       7.8577      0.00000
    246       7.8577      0.00000
    247       7.8782      0.00000
    248       7.9981      0.00000
    249       8.1309      0.00000
    250       8.1309      0.00000
    251       8.1375      0.00000
    252       8.2252      0.00000
    253       8.2351      0.00000
    254       8.2351      0.00000
    255       8.3161      0.00000
    256       8.3161      0.00000
    257       9.0320      0.00000
    258       9.6327      0.00000
    259       9.6327      0.00000
    260       9.8999      0.00000
    261       9.9652      0.00000
    262      10.2331      0.00000
    263      10.2331      0.00000
    264      10.2883      0.00000
    265      10.3204      0.00000
    266      10.3204      0.00000
    267      10.4427      0.00000
    268      10.8618      0.00000
    269      10.8618      0.00000
    270      10.9539      0.00000
    271      10.9539      0.00000
    272      11.1603      0.00000
    273      11.2915      0.00000
    274      11.2915      0.00000
    275      11.6588      0.00000
    276      11.6681      0.00000
    277      11.6681      0.00000
    278      11.7650      0.00000
    279      11.8370      0.00000
    280      11.9750      0.00000
    281      12.0964      0.00000
    282      12.0964      0.00000
    283      12.1002      0.00000
    284      12.1002      0.00000
    285      12.3728      0.00000
    286      12.4032      0.00000
    287      12.6398      0.00000
    288      12.6398      0.00000
    289      12.8257      0.00000
    290      12.8257      0.00000
    291      12.9539      0.00000
    292      13.3099      0.00000
    293      13.3099      0.00000
    294      13.4598      0.00000
    295      13.4746      0.00000
    296      13.4746      0.00000
    297      13.4885      0.00000
    298      13.5378      0.00000
    299      13.6521      0.00000
    300      13.6789      0.00000
    301      13.6789      0.00000
    302      13.7434      0.00000
    303      13.7434      0.00000
    304      13.8418      0.00000
    305      13.8418      0.00000
    306      14.1199      0.00000
    307      14.2439      0.00000
    308      14.5047      0.00000
    309      14.5047      0.00000
    310      14.5919      0.00000
    311      14.5919      0.00000
    312      14.6437      0.00000
    313      14.6821      0.00000
    314      14.6821      0.00000
    315      14.7832      0.00000
    316      14.7832      0.00000
    317      14.8271      0.00000
    318      14.8802      0.00000
    319      15.0114      0.00000
    320      15.0114      0.00000
    321      15.0355      0.00000
    322      15.1142      0.00000
    323      15.2041      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  -0.001  -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  16.468   0.000   0.000
 -0.000  -0.001   0.000   5.731   0.000   0.000  16.468   0.000
 -0.000  -0.000   0.000   0.000   5.731   0.000   0.000  16.468
 pseudopotential strength for first ion, spin component:           2
  8.503  14.494  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 14.494  24.708  -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  16.468   0.000   0.000
 -0.000  -0.001   0.000   5.731   0.000   0.000  16.468   0.000
 -0.000  -0.000   0.000   0.000   5.731   0.000   0.000  16.468
 total augmentation occupancy for first ion, spin component:           1
  3.680  -1.024   0.007   0.007  -0.001  -0.001  -0.001   0.000
 -1.024   0.339  -0.001  -0.001   0.002   0.000   0.000  -0.000
  0.007  -0.001   1.213  -0.006  -0.014  -0.086   0.000   0.001
  0.007  -0.001  -0.006   1.213  -0.014   0.000  -0.086   0.001
 -0.001   0.002  -0.014  -0.014   1.229   0.001   0.001  -0.087
 -0.001   0.000  -0.086   0.000   0.001   0.007  -0.000  -0.000
 -0.001   0.000   0.000  -0.086   0.001  -0.000   0.007  -0.000
  0.000  -0.000   0.001   0.001  -0.087  -0.000  -0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.387   0.360   0.000   0.747
    2        0.387   0.362   0.000   0.749
    3        0.386   0.361   0.000   0.746
    4        0.386   0.361   0.000   0.747
    5        0.386   0.363   0.000   0.749
    6        0.386   0.362   0.000   0.749
    7        0.407   0.289   0.000   0.696
    8        0.421   6.530   7.371  14.322
    9        0.420   6.523   7.403  14.346
   10        0.421   6.525   7.385  14.331
   11        0.414   6.515   7.433  14.362
   12        0.400   6.469   7.469  14.338
   13        0.420   6.524   7.379  14.322
   14        0.420   6.529   7.436  14.385
   15        0.419   6.523   7.472  14.414
   16        0.421   6.525   7.406  14.352
   17        0.420   6.529   7.454  14.403
   18        0.421   6.530   7.361  14.312
   19        0.399   6.473   7.420  14.292
   20        0.421   6.529   7.410  14.360
   21        0.420   6.529   7.438  14.387
   22        0.420   6.524   7.470  14.414
   23        0.397   6.480   7.359  14.236
   24        1.338   2.364   0.000   3.702
   25        1.327   2.388   0.000   3.715
   26        1.357   2.303   0.000   3.660
   27        1.326   2.381   0.000   3.707
   28        1.339   2.358   0.000   3.697
   29        1.326   2.386   0.000   3.712
   30        1.335   2.377   0.000   3.712
   31        1.359   2.297   0.000   3.657
   32        1.327   2.388   0.000   3.715
   33        1.326   2.389   0.000   3.714
   34        1.327   2.388   0.000   3.715
   35        1.329   2.386   0.000   3.715
   36        1.328   2.379   0.000   3.707
   37        1.350   2.312   0.000   3.662
   38        1.330   2.387   0.000   3.716
   39        1.326   2.386   0.000   3.712
   40        1.328   2.383   0.000   3.711
   41        1.328   2.386   0.000   3.713
   42        1.327   2.388   0.000   3.714
   43        1.350   2.313   0.000   3.663
   44        1.329   2.386   0.000   3.715
   45        1.326   2.387   0.000   3.713
   46        1.329   2.391   0.000   3.719
   47        1.326   2.389   0.000   3.715
   48        1.329   2.391   0.000   3.720
   49        1.327   2.385   0.000   3.712
   50        1.329   2.385   0.000   3.714
   51        1.327   2.387   0.000   3.715
   52        1.347   2.322   0.000   3.669
   53        1.330   2.384   0.000   3.714
   54        1.327   2.391   0.000   3.718
   55        1.327   2.390   0.000   3.717
--------------------------------------------------
tot         52.014 182.642 118.664 353.320
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000  -0.000   0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000   0.000
    9       -0.000  -0.000   0.000   0.000
   10        0.000   0.000  -0.000  -0.000
   11        0.000   0.000   0.002   0.002
   12        0.000   0.000  -0.000  -0.000
   13        0.000   0.000  -0.001  -0.001
   14        0.000   0.000  -0.000  -0.000
   15        0.000   0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -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   0.004   0.004
   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   0.001   0.001
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000   0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000   0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000   0.000  -0.000
   45        0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.000  -0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000   0.006   0.006
 
    CHARGE:  cpu time    0.6830: real time    0.6867
    FORLOC:  cpu time    0.0540: real time    0.0542
    FORNL :  cpu time    4.0002: real time    4.0245
    STRESS:  cpu time   12.0664: real time   12.1403
    FORCOR:  cpu time    0.3403: real time    0.3420
    FORHAR:  cpu time    0.0835: real time    0.0839
    MIXING:  cpu time    0.0084: real time    0.0085
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1269.90712  1269.90712  1269.90712
  Ewald   -9876.49326 -9876.49326 -9876.49326   244.86315  -244.86315   244.86315
  Hartree  7600.67400  7600.67400  7600.67400   156.62133  -156.62133   156.62133
  E(xc)   -2320.22700 -2320.22700 -2320.22700     0.13028    -0.13028     0.13028
  Local   -5104.64614 -5104.64614 -5104.64614  -396.31563   396.31563  -396.31563
  n-local  1921.14612  1925.19545  1929.58611     0.84253    -0.60548     0.61982
  augment  1768.75034  1768.75034  1768.75034    -0.88507     0.88507    -0.88507
  Kinetic  4720.02002  4739.85616  4747.24009    -5.78269     6.75956    -6.13572
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.02030    -1.02030    -1.02030    -1.12266     1.12266    -1.12266
  in kB      -1.84610    -1.84610    -1.84610    -2.03130     2.03130    -2.03130
  external pressure =       -1.85 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
 -----------------------------------------------------------------------------------------------
   -.253E+01 -.244E+01 -.244E+01   0.259E+01 0.255E+01 0.255E+01   -.231E-01 -.962E-01 -.962E-01   -.203E-02 -.244E-02 -.244E-02
   0.206E+01 0.230E+01 0.230E+01   -.235E+01 -.250E+01 -.250E+01   0.297E+00 0.202E+00 0.202E+00   -.787E-03 -.145E-03 -.145E-03
   0.244E+01 -.244E+01 0.253E+01   -.255E+01 0.255E+01 -.259E+01   0.962E-01 -.962E-01 0.231E-01   0.244E-02 -.244E-02 0.203E-02
   0.244E+01 0.253E+01 -.244E+01   -.255E+01 -.259E+01 0.255E+01   0.962E-01 0.231E-01 -.962E-01   0.244E-02 0.203E-02 -.244E-02
   -.230E+01 -.206E+01 0.230E+01   0.250E+01 0.235E+01 -.250E+01   -.202E+00 -.297E+00 0.202E+00   0.145E-03 0.787E-03 -.145E-03
   -.230E+01 0.230E+01 -.206E+01   0.250E+01 -.250E+01 0.235E+01   -.202E+00 0.202E+00 -.297E+00   0.145E-03 -.145E-03 0.787E-03
   -.637E+01 0.637E+01 0.637E+01   0.720E+01 -.720E+01 -.720E+01   -.119E+01 0.119E+01 0.119E+01   -.155E-02 0.155E-02 0.155E-02
   0.750E+01 0.218E+02 -.552E+01   -.755E+01 -.202E+02 0.468E+01   0.536E-01 -.167E+01 0.801E+00   -.487E-02 -.139E-01 0.346E-02
   -.406E+02 -.181E+02 0.406E+02   0.408E+02 0.156E+02 -.408E+02   -.147E+00 0.252E+01 0.147E+00   -.106E-01 -.152E-01 0.106E-01
   0.335E+02 -.335E+02 0.147E+02   -.335E+02 0.335E+02 -.121E+02   0.293E-01 -.293E-01 -.262E+01   0.918E-02 -.918E-02 -.178E-03
   0.787E+00 -.787E+00 -.787E+00   -.842E+00 0.842E+00 0.842E+00   0.477E-01 -.477E-01 -.477E-01   0.131E-01 -.131E-01 -.131E-01
   0.181E+02 -.181E+02 -.599E+01   -.180E+02 0.180E+02 0.470E+01   -.309E-01 0.309E-01 0.128E+01   -.155E-01 0.155E-01 0.670E-03
   -.406E+02 0.406E+02 -.181E+02   0.408E+02 -.408E+02 0.156E+02   -.147E+00 0.147E+00 0.252E+01   -.106E-01 0.106E-01 -.152E-01
   -.218E+02 -.750E+01 -.552E+01   0.202E+02 0.755E+01 0.468E+01   0.167E+01 -.536E-01 0.801E+00   0.139E-01 0.487E-02 0.346E-02
   0.181E+02 0.406E+02 0.406E+02   -.156E+02 -.408E+02 -.408E+02   -.252E+01 0.147E+00 0.147E+00   0.152E-01 0.106E-01 0.106E-01
   0.335E+02 0.147E+02 -.335E+02   -.335E+02 -.121E+02 0.335E+02   0.293E-01 -.262E+01 -.293E-01   0.918E-02 -.178E-03 -.918E-02
   -.218E+02 -.552E+01 -.750E+01   0.202E+02 0.468E+01 0.755E+01   0.167E+01 0.801E+00 -.536E-01   0.139E-01 0.346E-02 0.487E-02
   0.750E+01 -.552E+01 0.218E+02   -.755E+01 0.468E+01 -.202E+02   0.536E-01 0.801E+00 -.167E+01   -.487E-02 0.346E-02 -.139E-01
   0.181E+02 -.599E+01 -.181E+02   -.180E+02 0.470E+01 0.180E+02   -.309E-01 0.128E+01 0.309E-01   -.155E-01 0.670E-03 0.155E-01
   0.552E+01 -.750E+01 0.218E+02   -.468E+01 0.755E+01 -.202E+02   -.801E+00 -.536E-01 -.167E+01   -.346E-02 0.487E-02 -.139E-01
   0.552E+01 0.218E+02 -.750E+01   -.468E+01 -.202E+02 0.755E+01   -.801E+00 -.167E+01 -.536E-01   -.346E-02 -.139E-01 0.487E-02
   -.147E+02 -.335E+02 -.335E+02   0.121E+02 0.335E+02 0.335E+02   0.262E+01 -.293E-01 -.293E-01   0.178E-03 -.918E-02 -.918E-02
   0.599E+01 -.181E+02 -.181E+02   -.470E+01 0.180E+02 0.180E+02   -.128E+01 0.309E-01 0.309E-01   -.670E-03 0.155E-01 0.155E-01
   -.204E+03 -.165E+03 0.204E+03   0.206E+03 0.165E+03 -.206E+03   -.136E+01 -.284E+00 0.136E+01   -.161E-03 -.488E-02 0.161E-03
   0.193E+03 -.193E+03 0.200E+03   -.194E+03 0.194E+03 -.199E+03   0.882E-01 -.882E-01 -.202E+00   0.130E-01 -.130E-01 0.212E-02
   0.220E+03 -.220E+03 -.220E+03   -.223E+03 0.223E+03 0.223E+03   0.318E+01 -.318E+01 -.318E+01   0.358E-02 -.358E-02 -.358E-02
   -.200E+03 -.193E+03 -.193E+03   0.199E+03 0.194E+03 0.194E+03   0.202E+00 -.882E-01 -.882E-01   -.212E-02 -.130E-01 -.130E-01
   -.204E+03 0.204E+03 -.165E+03   0.206E+03 -.206E+03 0.165E+03   -.136E+01 0.136E+01 -.284E+00   -.161E-03 0.161E-03 -.488E-02
   0.193E+03 0.200E+03 -.193E+03   -.194E+03 -.199E+03 0.194E+03   0.882E-01 -.202E+00 -.882E-01   0.130E-01 0.212E-02 -.130E-01
   0.165E+03 0.204E+03 0.204E+03   -.165E+03 -.206E+03 -.206E+03   0.284E+00 0.136E+01 0.136E+01   0.488E-02 0.161E-03 0.161E-03
   -.221E+03 0.221E+03 0.221E+03   0.225E+03 -.225E+03 -.225E+03   -.337E+01 0.337E+01 0.337E+01   -.985E-02 0.985E-02 0.985E-02
   -.182E+03 -.174E+03 0.191E+03   0.182E+03 0.174E+03 -.191E+03   -.864E-01 0.106E+00 -.194E+00   -.149E-01 0.450E-02 -.917E-02
   -.181E+03 -.195E+03 -.187E+03   0.181E+03 0.195E+03 0.187E+03   0.831E-01 0.169E+00 0.886E-01   0.528E-02 -.616E-03 0.199E-02
   -.182E+03 0.191E+03 -.174E+03   0.182E+03 -.191E+03 0.174E+03   -.864E-01 -.194E+00 0.106E+00   -.149E-01 -.917E-02 0.450E-02
   -.184E+03 0.193E+03 0.184E+03   0.185E+03 -.192E+03 -.185E+03   -.218E+00 -.672E+00 0.218E+00   0.537E-02 -.376E-03 -.537E-02
   0.198E+03 0.195E+03 0.195E+03   -.198E+03 -.195E+03 -.195E+03   -.244E+00 0.118E+00 0.118E+00   0.659E-02 -.326E-02 -.326E-02
   0.213E+03 0.182E+03 -.213E+03   -.216E+03 -.184E+03 0.216E+03   0.272E+01 0.159E+01 -.272E+01   -.481E-02 -.572E-02 0.481E-02
   0.191E+03 -.181E+03 -.181E+03   -.190E+03 0.181E+03 0.181E+03   -.629E+00 -.175E+00 -.175E+00   0.143E-01 0.796E-02 0.796E-02
   0.187E+03 -.195E+03 0.181E+03   -.187E+03 0.195E+03 -.181E+03   -.886E-01 0.169E+00 -.831E-01   -.199E-02 -.616E-03 -.528E-02
   -.195E+03 -.198E+03 0.195E+03   0.195E+03 0.198E+03 -.195E+03   -.118E+00 0.244E+00 0.118E+00   0.326E-02 -.659E-02 -.326E-02
   -.184E+03 0.184E+03 0.193E+03   0.185E+03 -.185E+03 -.192E+03   -.218E+00 0.218E+00 -.672E+00   0.537E-02 -.537E-02 -.376E-03
   0.174E+03 0.182E+03 0.191E+03   -.174E+03 -.182E+03 -.191E+03   -.106E+00 0.864E-01 -.194E+00   -.450E-02 0.149E-01 -.917E-02
   0.213E+03 -.213E+03 0.182E+03   -.216E+03 0.216E+03 -.184E+03   0.272E+01 -.272E+01 0.159E+01   -.481E-02 0.481E-02 -.572E-02
   0.181E+03 -.191E+03 -.181E+03   -.181E+03 0.190E+03 0.181E+03   0.175E+00 0.629E+00 -.175E+00   -.796E-02 -.143E-01 0.796E-02
   0.187E+03 0.181E+03 -.195E+03   -.187E+03 -.181E+03 0.195E+03   -.886E-01 -.831E-01 0.169E+00   -.199E-02 -.528E-02 -.616E-03
   -.191E+03 0.182E+03 -.174E+03   0.191E+03 -.182E+03 0.174E+03   0.194E+00 0.864E-01 0.106E+00   0.917E-02 0.149E-01 0.450E-02
   -.181E+03 -.187E+03 -.195E+03   0.181E+03 0.187E+03 0.195E+03   0.831E-01 0.886E-01 0.169E+00   0.528E-02 0.199E-02 -.616E-03
   -.191E+03 -.174E+03 0.182E+03   0.191E+03 0.174E+03 -.182E+03   0.194E+00 0.106E+00 0.864E-01   0.917E-02 0.450E-02 0.149E-01
   0.181E+03 -.181E+03 -.191E+03   -.181E+03 0.181E+03 0.190E+03   0.175E+00 -.175E+00 0.629E+00   -.796E-02 0.796E-02 -.143E-01
   -.195E+03 0.195E+03 -.198E+03   0.195E+03 -.195E+03 0.198E+03   -.118E+00 0.118E+00 0.244E+00   0.326E-02 -.326E-02 -.659E-02
   0.174E+03 0.191E+03 0.182E+03   -.174E+03 -.191E+03 -.182E+03   -.106E+00 -.194E+00 0.864E-01   -.450E-02 -.917E-02 0.149E-01
   -.182E+03 -.213E+03 -.213E+03   0.184E+03 0.216E+03 0.216E+03   -.159E+01 -.272E+01 -.272E+01   0.572E-02 0.481E-02 0.481E-02
   -.193E+03 0.184E+03 0.184E+03   0.192E+03 -.185E+03 -.185E+03   0.672E+00 0.218E+00 0.218E+00   0.376E-03 -.537E-02 -.537E-02
   0.195E+03 0.181E+03 -.187E+03   -.195E+03 -.181E+03 0.187E+03   -.169E+00 -.831E-01 0.886E-01   0.616E-03 -.528E-02 0.199E-02
   0.195E+03 -.187E+03 0.181E+03   -.195E+03 0.187E+03 -.181E+03   -.169E+00 0.886E-01 -.831E-01   0.616E-03 0.199E-02 -.528E-02
 -----------------------------------------------------------------------------------------------
   -.705E-01 0.705E-01 0.705E-01   0.426E-12 0.853E-13 -.284E-12   0.326E-01 -.326E-01 -.326E-01   0.341E-01 -.341E-01 -.341E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01067      0.00068      0.00068         0.033092      0.003814      0.003814
      2.37957      7.19719      7.19719         0.001891     -0.005212     -0.005212
      4.80068      0.00068      4.79070        -0.003814      0.003814     -0.033092
      4.80068      4.79070      0.00068        -0.003814     -0.033092      0.003814
      7.20689      2.42179      7.19719         0.005212     -0.001891     -0.005212
      7.20689      7.19719      2.42179         0.005212     -0.005212     -0.001891
      1.42530      3.37606      3.37606        -0.358868      0.358868      0.358868
      1.20546      1.18428      6.01804         0.001503     -0.016532     -0.030354
      8.37983      8.38730      6.02426         0.000862     -0.008955     -0.000862
      3.62365      1.17771      8.42202         0.004980     -0.004980     -0.014972
      6.00431      8.39978      8.39978         0.005813     -0.005813     -0.005813
      1.21706      3.58430      8.37291        -0.017599      0.017599     -0.000201
      8.37983      6.02426      8.38730         0.000862     -0.000862     -0.008955
      3.61709      3.59590      6.01804         0.016532     -0.001503     -0.030354
      6.01679      6.02426      6.02426         0.008955     -0.000862     -0.000862
      3.62365      8.42202      1.17771         0.004980     -0.014972     -0.004980
      3.61709      6.01804      3.59590         0.016532     -0.030354     -0.001503
      1.20546      6.01804      1.18428         0.001503     -0.030354     -0.016532
      1.21706      8.37291      3.58430        -0.017599     -0.000201      0.017599
      8.38605      3.59590      1.18428         0.030354     -0.001503     -0.016532
      8.38605      1.18428      3.59590         0.030354     -0.016532     -0.001503
      5.98207      1.17771      1.17771         0.014972     -0.004980     -0.004980
      6.03118      3.58430      3.58430         0.000201      0.017599      0.017599
      1.02805      1.09990      3.77332         0.031403      0.063747     -0.031403
      6.12869      8.27540      6.13636        -0.000173      0.000173     -0.008811
      3.75189      1.04947      1.04947         0.019727     -0.019727     -0.019727
      8.26772      8.27540      8.27540         0.008811      0.000173      0.000173
      1.02805      3.77332      1.09990         0.031403     -0.031403      0.063747
      6.12869      6.13636      8.27540        -0.000173     -0.008811      0.000173
      3.70147      3.77332      3.77332        -0.063747     -0.031403     -0.031403
      8.24415      6.15994      6.15994         0.009358     -0.009358     -0.009358
      1.05656      5.86024      8.50695        -0.010166     -0.000844     -0.001747
      3.47473      8.27980      3.45011        -0.008135     -0.019376      0.003090
      1.05656      8.50695      5.86024        -0.010166     -0.001747     -0.000844
      3.47798      6.12910      1.32338         0.003030     -0.023630     -0.003030
      3.73766      8.52639      8.52639         0.007077     -0.005918     -0.005918
      1.37361      6.04218      3.42775         0.012744     -0.075951     -0.012744
      3.72161      5.87855      5.87855         0.010848     -0.009618     -0.009618
      1.35126      8.27980      1.32663        -0.003090     -0.019376      0.008135
      5.87770      1.06371      8.52639         0.005918     -0.007077     -0.005918
      3.47798      1.32338      6.12910         0.003030     -0.003030     -0.023630
      8.54385      3.74480      8.50695         0.000844      0.010166     -0.001747
      1.37361      3.42775      6.04218         0.012744     -0.012744     -0.075951
      8.52554      1.07975      5.87855         0.009618     -0.010848     -0.009618
      1.35126      1.32663      8.27980        -0.003090      0.008135     -0.019376
      5.89714      3.74480      5.86024         0.001747      0.010166     -0.000844
      3.47473      3.45011      8.27980        -0.008135      0.003090     -0.019376
      5.89714      5.86024      3.74480         0.001747     -0.000844      0.010166
      8.52554      5.87855      1.07975         0.009618     -0.009618     -0.010848
      5.87770      8.52639      1.06371         0.005918     -0.005918     -0.007077
      8.54385      8.50695      3.74480         0.000844     -0.001747      0.010166
      8.36191      3.42775      3.42775         0.075951     -0.012744     -0.012744
      8.27499      1.32338      1.32338         0.023630     -0.003030     -0.003030
      6.12429      1.32663      3.45011         0.019376      0.008135      0.003090
      6.12429      3.45011      1.32663         0.019376      0.003090      0.008135
 -----------------------------------------------------------------------------------
    total drift:                               -0.003797      0.003797      0.003796


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.90223522 eV

  energy  without entropy=     -299.90223522  energy(sigma->0) =     -299.90223522
 
 d Force = 0.2150341E-02[ 0.174E-02, 0.256E-02]  d Energy = 0.1654406E-02 0.496E-03
 d Force = 0.3086432E+00[ 0.304E+00, 0.313E+00]  d Ewald  = 0.3086462E+00-0.298E-05


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


    POTLOK:  cpu time    0.3170: real time    0.3186


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


  energy of chain is (eV)         0.000000 for this image         0.000000
  tangential force (eV/A)         0.662828
  left and right image   0.429913  0.426653 A
 TANGENT                                        CHAIN-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01781      0.01293      0.01293        -0.011806     -0.008569     -0.008569
     -0.00361     -0.00756     -0.00756         0.002390      0.005012      0.005012
     -0.01293      0.01293     -0.01781         0.008569     -0.008569      0.011806
     -0.01293     -0.01781      0.01293         0.008569      0.011806     -0.008569
      0.00756      0.00361     -0.00756        -0.005012     -0.002390      0.005012
      0.00756     -0.00756      0.00361        -0.005012      0.005012     -0.002390
     -0.54810      0.54810      0.54810         0.363296     -0.363296     -0.363296
     -0.00906      0.00164     -0.01761         0.006004     -0.001088      0.011673
     -0.00064      0.00092      0.00064         0.000426     -0.000610     -0.000426
      0.00598     -0.00598     -0.00768        -0.003965      0.003965      0.005088
     -0.00091      0.00091      0.00091         0.000605     -0.000605     -0.000605
     -0.02392      0.02392      0.04663         0.015856     -0.015856     -0.030911
     -0.00064      0.00064      0.00092         0.000426     -0.000426     -0.000610
     -0.00164      0.00906     -0.01761         0.001088     -0.006004      0.011673
     -0.00092      0.00064      0.00064         0.000610     -0.000426     -0.000426
      0.00598     -0.00768     -0.00598        -0.003965      0.005088      0.003965
     -0.00164     -0.01761      0.00906         0.001088      0.011673     -0.006004
     -0.00906     -0.01761      0.00164         0.006004      0.011673     -0.001088
     -0.02392      0.04663      0.02392         0.015856     -0.030911     -0.015856
      0.01761      0.00906      0.00164        -0.011673     -0.006004     -0.001088
      0.01761      0.00164      0.00906        -0.011673     -0.001088     -0.006004
      0.00768     -0.00598     -0.00598        -0.005088      0.003965      0.003965
     -0.04663      0.02392      0.02392         0.030911     -0.015856     -0.015856
      0.01566      0.13913     -0.01566        -0.010378     -0.092217      0.010378
     -0.00484      0.00484     -0.00176         0.003209     -0.003209      0.001163
      0.01950     -0.01950     -0.01950        -0.012926      0.012926      0.012926
      0.00176      0.00484      0.00484        -0.001163     -0.003209     -0.003209
      0.01566     -0.01566      0.13913        -0.010378      0.010378     -0.092217
     -0.00484     -0.00176      0.00484         0.003209      0.001163     -0.003209
     -0.13913     -0.01566     -0.01566         0.092217      0.010378      0.010378
      0.00140     -0.00140     -0.00140        -0.000926      0.000926      0.000926
     -0.00101     -0.00138      0.02408         0.000671      0.000917     -0.015962
     -0.01594      0.00243      0.00745         0.010567     -0.001613     -0.004940
     -0.00101      0.02408     -0.00138         0.000671     -0.015962      0.000917
     -0.00777     -0.01126      0.00777         0.005150      0.007461     -0.005150
      0.00106     -0.00383     -0.00383        -0.000704      0.002537      0.002537
     -0.00708     -0.07227      0.00708         0.004691      0.047901     -0.004691
      0.00295     -0.01034     -0.01034        -0.001958      0.006853      0.006853
     -0.00745      0.00243      0.01594         0.004940     -0.001613     -0.010567
      0.00383     -0.00106     -0.00383        -0.002537      0.000704      0.002537
     -0.00777      0.00777     -0.01126         0.005150     -0.005150      0.007461
      0.00138      0.00101      0.02408        -0.000917     -0.000671     -0.015962
     -0.00708      0.00708     -0.07227         0.004691     -0.004691      0.047901
      0.01034     -0.00295     -0.01034        -0.006853      0.001958      0.006853
     -0.00745      0.01594      0.00243         0.004940     -0.010567     -0.001613
     -0.02408      0.00101     -0.00138         0.015962     -0.000671      0.000917
     -0.01594      0.00745      0.00243         0.010567     -0.004940     -0.001613
     -0.02408     -0.00138      0.00101         0.015962      0.000917     -0.000671
      0.01034     -0.01034     -0.00295        -0.006853      0.006853      0.001958
      0.00383     -0.00383     -0.00106        -0.002537      0.002537      0.000704
      0.00138      0.02408      0.00101        -0.000917     -0.015962     -0.000671
      0.07227      0.00708      0.00708        -0.047901     -0.004691     -0.004691
      0.01126      0.00777      0.00777        -0.007461     -0.005150     -0.005150
     -0.00243      0.01594      0.00745         0.001613     -0.010567     -0.004940
     -0.00243      0.00745      0.01594         0.001613     -0.004940     -0.010567
 -----------------------------------------------------------------------------------
 CHAIN + TOTAL  (eV/Angst)
 ----------------------------------------------
      0.02129     -0.00475     -0.00475
      0.00428     -0.00020     -0.00020
      0.00475     -0.00475     -0.02129
      0.00475     -0.02129     -0.00475
      0.00020     -0.00428     -0.00020
      0.00020     -0.00020     -0.00428
      0.00443     -0.00443     -0.00443
      0.00751     -0.01762     -0.01868
      0.00129     -0.00957     -0.00129
      0.00101     -0.00101     -0.00988
      0.00642     -0.00642     -0.00642
     -0.00174      0.00174     -0.03111
      0.00129     -0.00129     -0.00957
      0.01762     -0.00751     -0.01868
      0.00957     -0.00129     -0.00129
      0.00101     -0.00988     -0.00101
      0.01762     -0.01868     -0.00751
      0.00751     -0.01868     -0.01762
     -0.00174     -0.03111      0.00174
      0.01868     -0.00751     -0.01762
      0.01868     -0.01762     -0.00751
      0.00988     -0.00101     -0.00101
      0.03111      0.00174      0.00174
      0.02102     -0.02847     -0.02102
      0.00304     -0.00304     -0.00765
      0.00680     -0.00680     -0.00680
      0.00765     -0.00304     -0.00304
      0.02102     -0.02102     -0.02847
      0.00304     -0.00765     -0.00304
      0.02847     -0.02102     -0.02102
      0.00843     -0.00843     -0.00843
     -0.00950      0.00007     -0.01771
      0.00243     -0.02099     -0.00185
     -0.00950     -0.01771      0.00007
      0.00818     -0.01617     -0.00818
      0.00637     -0.00338     -0.00338
      0.01744     -0.02805     -0.01744
      0.00889     -0.00276     -0.00276
      0.00185     -0.02099     -0.00243
      0.00338     -0.00637     -0.00338
      0.00818     -0.00818     -0.01617
     -0.00007      0.00950     -0.01771
      0.01744     -0.01744     -0.02805
      0.00276     -0.00889     -0.00276
      0.00185     -0.00243     -0.02099
      0.01771      0.00950      0.00007
      0.00243     -0.00185     -0.02099
      0.01771      0.00007      0.00950
      0.00276     -0.00276     -0.00889
      0.00338     -0.00338     -0.00637
     -0.00007     -0.01771      0.00950
      0.02805     -0.01744     -0.01744
      0.01617     -0.00818     -0.00818
      0.02099     -0.00243     -0.00185
      0.02099     -0.00185     -0.00243
 ----------------------------------------------
 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  246.7825: real time  248.1172
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.387   0.360   0.000   0.747
    2        0.387   0.362   0.000   0.749
    3        0.386   0.361   0.000   0.746
    4        0.386   0.361   0.000   0.747
    5        0.386   0.363   0.000   0.749
    6        0.386   0.362   0.000   0.749
    7        0.407   0.289   0.000   0.696
    8        0.421   6.530   7.371  14.322
    9        0.420   6.523   7.403  14.346
   10        0.421   6.525   7.385  14.331
   11        0.414   6.515   7.433  14.362
   12        0.400   6.469   7.469  14.338
   13        0.420   6.524   7.379  14.322
   14        0.420   6.529   7.436  14.385
   15        0.419   6.523   7.472  14.414
   16        0.421   6.525   7.406  14.352
   17        0.420   6.529   7.454  14.403
   18        0.421   6.530   7.361  14.312
   19        0.399   6.473   7.420  14.292
   20        0.421   6.529   7.410  14.360
   21        0.420   6.529   7.438  14.387
   22        0.420   6.524   7.470  14.414
   23        0.397   6.480   7.359  14.236
   24        1.338   2.364   0.000   3.702
   25        1.327   2.388   0.000   3.715
   26        1.357   2.303   0.000   3.660
   27        1.326   2.381   0.000   3.707
   28        1.339   2.358   0.000   3.697
   29        1.326   2.386   0.000   3.712
   30        1.335   2.377   0.000   3.712
   31        1.359   2.297   0.000   3.657
   32        1.327   2.388   0.000   3.715
   33        1.326   2.389   0.000   3.714
   34        1.327   2.388   0.000   3.715
   35        1.329   2.386   0.000   3.715
   36        1.328   2.379   0.000   3.707
   37        1.350   2.312   0.000   3.662
   38        1.330   2.387   0.000   3.716
   39        1.326   2.386   0.000   3.712
   40        1.328   2.383   0.000   3.711
   41        1.328   2.386   0.000   3.713
   42        1.327   2.388   0.000   3.714
   43        1.350   2.313   0.000   3.663
   44        1.329   2.386   0.000   3.715
   45        1.326   2.387   0.000   3.713
   46        1.329   2.391   0.000   3.719
   47        1.326   2.389   0.000   3.715
   48        1.329   2.391   0.000   3.720
   49        1.327   2.385   0.000   3.712
   50        1.329   2.385   0.000   3.714
   51        1.327   2.387   0.000   3.715
   52        1.347   2.322   0.000   3.669
   53        1.330   2.384   0.000   3.714
   54        1.327   2.391   0.000   3.718
   55        1.327   2.390   0.000   3.717
--------------------------------------------------
tot         52.014 182.642 118.664 353.320
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000  -0.000   0.000   0.000
    6       -0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000   0.000
    9       -0.000  -0.000   0.000   0.000
   10        0.000   0.000  -0.000  -0.000
   11        0.000   0.000   0.002   0.002
   12        0.000   0.000  -0.000  -0.000
   13        0.000   0.000  -0.001  -0.001
   14        0.000   0.000  -0.000  -0.000
   15        0.000   0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -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   0.004   0.004
   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   0.001   0.001
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000   0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000   0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000   0.000  -0.000
   45        0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.000  -0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000   0.006   0.006
 
 BZINTS: Fermi energy:  6.961784;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.482734

 total amount of memory used by VASP MPI-rank0   154730. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       5461. 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):     2724.317
                            User time (sec):     2722.328
                          System time (sec):        1.988
                         Elapsed time (sec):     2739.743
  
                   Maximum memory used (kb):      396808.
                   Average memory used (kb):           0.
  
                          Minor page faults:       580551
                          Major page faults:           54
                 Voluntary context switches:        27538
