 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  0.223  0.277  0.277-  24 2.19  28 2.19  30 2.19  26 2.74
   8  0.127  0.126  0.627-  43 2.24  41 2.26  45 2.26  44 2.29  24 2.29  34 2.31
   9  0.873  0.874  0.627-  31 2.24  27 2.26  25 2.26  34 2.29  51 2.29  44 2.31
  10  0.375  0.125  0.875-  41 2.27  45 2.27  47 2.27  26 2.28  36 2.28  40 2.28
  11  0.625  0.875  0.875-  25 2.27  27 2.27  29 2.27  36 2.28  40 2.28  50 2.28
  12  0.127  0.373  0.874-  43 2.24  45 2.26  47 2.26  32 2.29  42 2.29  28 2.31
  13  0.873  0.627  0.874-  31 2.24  29 2.26  27 2.26  42 2.29  32 2.29  49 2.31
  14  0.374  0.373  0.627-  43 2.24  41 2.26  47 2.26  38 2.29  30 2.29  46 2.31
  15  0.626  0.627  0.627-  31 2.24  29 2.26  25 2.26  46 2.29  48 2.29  38 2.31
  16  0.375  0.875  0.125-  33 2.27  35 2.27  39 2.27  36 2.28  26 2.28  50 2.28
  17  0.374  0.627  0.373-  37 2.24  35 2.26  33 2.26  30 2.29  38 2.29  48 2.31
  18  0.127  0.627  0.126-  37 2.24  35 2.26  39 2.26  28 2.29  49 2.29  32 2.31
  19  0.127  0.874  0.373-  37 2.24  33 2.26  39 2.26  34 2.29  51 2.29  24 2.31
  20  0.873  0.373  0.126-  52 2.24  53 2.26  55 2.26  49 2.29  28 2.29  42 2.31
  21  0.873  0.126  0.373-  52 2.24  53 2.26  54 2.26  44 2.29  24 2.29  51 2.31
  22  0.625  0.125  0.125-  53 2.27  54 2.27  55 2.27  26 2.28  40 2.28  50 2.28
  23  0.626  0.373  0.373-  52 2.24  54 2.26  55 2.26  48 2.29  46 2.29  30 2.31
  24  0.110  0.114  0.390-   7 2.19   8 2.29  21 2.29  19 2.31
  25  0.638  0.862  0.640-   9 2.26  15 2.26  11 2.27   3 2.31
  26  0.388  0.112  0.112-  10 2.28  16 2.28  22 2.28   7 2.74
  27  0.860  0.862  0.862-   9 2.26  13 2.26  11 2.27   1 2.31
  28  0.110  0.390  0.114-   7 2.19  18 2.29  20 2.29  12 2.31
  29  0.638  0.640  0.862-  13 2.26  15 2.26  11 2.27   4 2.31
  30  0.386  0.390  0.390-   7 2.19  14 2.29  17 2.29  23 2.31
  31  0.858  0.642  0.642-   9 2.24  13 2.24  15 2.24
  32  0.110  0.610  0.886-  12 2.29  13 2.29   2 2.29  18 2.31
  33  0.362  0.862  0.360-  19 2.26  17 2.26  16 2.27   3 2.31
  34  0.110  0.886  0.610-   9 2.29  19 2.29   2 2.29   8 2.31
  35  0.362  0.640  0.138-  17 2.26  18 2.26  16 2.27   4 2.31
  36  0.388  0.888  0.888-  10 2.28  11 2.28  16 2.28   2 2.32
  37  0.142  0.642  0.358-  19 2.24  18 2.24  17 2.24
  38  0.386  0.610  0.610-  14 2.29  17 2.29   2 2.29  15 2.31
  39  0.140  0.862  0.138-  19 2.26  18 2.26  16 2.27   1 2.31
  40  0.612  0.112  0.888-  10 2.28  11 2.28  22 2.28   5 2.32
  41  0.362  0.138  0.640-   8 2.26  14 2.26  10 2.27   3 2.31
  42  0.890  0.390  0.886-  13 2.29  12 2.29   5 2.29  20 2.31
  43  0.142  0.358  0.642-  12 2.24   8 2.24  14 2.24
  44  0.890  0.114  0.610-   8 2.29  21 2.29   5 2.29   9 2.31
  45  0.140  0.138  0.862-  12 2.26   8 2.26  10 2.27   1 2.31
  46  0.614  0.390  0.610-  15 2.29  23 2.29   5 2.29  14 2.31
  47  0.362  0.360  0.862-  12 2.26  14 2.26  10 2.27   4 2.31
  48  0.614  0.610  0.390-  23 2.29  15 2.29   6 2.29  17 2.31
  49  0.890  0.610  0.114-  18 2.29  20 2.29   6 2.29  13 2.31
  50  0.612  0.888  0.112-  11 2.28  16 2.28  22 2.28   6 2.32
  51  0.890  0.886  0.390-   9 2.29  19 2.29   6 2.29  21 2.31
  52  0.858  0.358  0.358-  23 2.24  21 2.24  20 2.24
  53  0.860  0.138  0.138-  20 2.26  21 2.26  22 2.27   1 2.31
  54  0.638  0.138  0.360-  23 2.26  21 2.26  22 2.27   3 2.31
  55  0.638  0.360  0.138-  23 2.26  20 2.26  22 2.27   4 2.31
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     9.6027250954
  
  Lattice vectors:
  
 A1 = (   9.6027250954,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   9.6027250954,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   9.6027250954)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  6 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


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


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  6 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


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


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

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


 Subroutine GETGRP returns: Found  6 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


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


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

 
 
 KPOINTS: Monkhorst Pack                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
    3     1.000000   120.000000    -0.577350     0.577350     0.577350     0.500000     0.500000     0.000000
    4    -1.000000   180.000000     0.707107     0.000000     0.707107     0.500000     0.000000     0.500000
    5    -1.000000   180.000000     0.707107     0.707107     0.000000     0.500000     0.500000     0.000000
    6     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.500000     0.000000     0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      3.000000
  0.500000  0.500000  0.000000      3.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.052069  0.000000  0.000000      3.000000
  0.052069  0.052069  0.000000      3.000000
  0.052069  0.052069  0.052069      1.000000
 
 TETIRR: Found      4 inequivalent tetrahedra from       48


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    323
   number of dos      NEDOS =    301   number of ions     NIONS =     55
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 373248
   max r-space proj   IRMAX =   4139   max aug-charges    IRDMAX=  16603
   dimension x,y,z NGX =    72 NGY =   72 NGZ =   72
   dimension x,y,z NGXF=   144 NGYF=  144 NGZF=  144
   support grid    NGXF=   144 NGYF=  144 NGZF=  144
   ions per type =               7  16  32
   NGX,Y,Z   is equivalent  to a cutoff of  12.46, 12.46, 12.46 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.93, 24.93, 24.93 a.u.

 SYSTEM =  AlCo2S4                                 
 POSCAR =  Al Co  S                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  17.85 17.85 17.85*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  543.1 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00025  -0.00025  -0.00025
 Ionic relaxation
   EDIFFG = -.5E-01   stopping-criterion for IOM
   NSW    =    199    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    199    inner block; outer block 
   IBRION =      1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.211E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  26.98 58.93 32.07
  Ionic Valenz
   ZVAL   =   3.00 15.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     453.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =    -5;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.77E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

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


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 quasi-Newton-method for relaxation of ions
 charge density and potential will be updated during run
 spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           96
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Fermi weights with tetrahedron method with Bloechl corrections


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


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

  length of vectors
     9.602725095  9.602725095  9.602725095     0.104137106  0.104137106  0.104137106


 
 k-points in units of 2pi/SCALE and weight: Monkhorst Pack                          
   0.00000000  0.00000000  0.00000000       0.125
   0.05206855  0.00000000  0.00000000       0.375
   0.05206855  0.05206855  0.00000000       0.375
   0.05206855  0.05206855  0.05206855       0.125
 
 k-points in reciprocal lattice and weights: Monkhorst Pack                          
   0.00000000  0.00000000  0.00000000       0.125
   0.50000000  0.00000000  0.00000000       0.375
   0.50000000  0.50000000  0.00000000       0.375
   0.50000000  0.50000000  0.50000000       0.125
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.24816687  0.74816687  0.74816687
   0.50000000  0.00000000  0.50000000
   0.50000000  0.50000000  0.00000000
   0.75183313  0.25183313  0.74816687
   0.75183313  0.74816687  0.25183313
   0.22316687  0.27683313  0.27683313
   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
   2.14301008  2.65835247  2.65835247
   1.22228500  1.21201577  6.02364755
   8.38044009  8.39070932  6.02364755
   3.60358382  1.19777872  8.40494637
   5.99914127  8.40494637  8.40494637
   1.22228500  3.57907754  8.39070932
   8.38044009  6.02364755  8.39070932
   3.58934678  3.57907754  6.02364755
   6.01337832  6.02364755  6.02364755
   3.60358382  8.40494637  1.19777872
   3.58934678  6.02364755  3.57907754
   1.22228500  6.02364755  1.21201577
   1.22228500  8.39070932  3.57907754
   8.38044009  3.57907754  1.21201577
   8.38044009  1.21201577  3.57907754
   5.99914127  1.19777872  1.19777872
   6.01337832  3.57907754  3.57907754
   1.06020222  1.09118511  3.74116032
   6.12749671  8.27659094  6.14297108
   3.72392154  1.07744101  1.07744101
   8.26111656  8.27659094  8.27659094
   1.06020222  3.74116032  1.09118511
   6.12749671  6.14297108  8.27659094
   3.71017744  3.74116032  3.74116032
   8.24038465  6.16370300  6.16370300
   1.06020222  5.86156477  8.51153998
   3.47522839  8.27659094  3.45975401
   1.06020222  8.51153998  5.86156477
   3.47522839  6.14297108  1.32613416
   3.72392154  8.52528409  8.52528409
   1.36234045  6.16370300  3.43902210
   3.71017744  5.86156477  5.86156477
   1.34160853  8.27659094  1.32613416
   5.87880356  1.07744101  8.52528409
   3.47522839  1.32613416  6.14297108
   8.54252287  3.74116032  8.51153998
   1.36234045  3.43902210  6.16370300
   8.54252287  1.09118511  5.86156477
   1.34160853  1.32613416  8.27659094
   5.89254766  3.74116032  5.86156477
   3.47522839  3.45975401  8.27659094
   5.89254766  5.86156477  3.74116032
   8.54252287  5.86156477  1.09118511
   5.87880356  8.52528409  1.07744101
   8.54252287  8.51153998  3.74116032
   8.24038465  3.43902210  3.43902210
   8.26111656  1.32613416  1.32613416
   6.12749671  1.32613416  3.45975401
   6.12749671  3.45975401  1.32613416
 


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


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

 maximum and minimum number of plane-waves per node :      2020     1956

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


 real space projection operators:
  total allocation   :      16158.62 KBytes
  max/ min on nodes  :       1379.41       1313.97


 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    0.0025: real time    0.0025


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


    POTLOK:  cpu time    0.3650: real time    0.3703
    SETDIJ:  cpu time    0.0319: real time    0.0321
     EDDAV:  cpu time   19.9112: real time   20.0372
 BZINTS: Fermi energy: 25.689833;453.000000 electrons
         Band energy:1752.578871;  BLOECHL correction: -0.045636
       DOS:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time   20.3116: real time   20.4433

 eigenvalue-minimisations  :  5616
 total energy-change (2. order) : 0.5526594E+04  (-0.2107561E+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  =    -29629.69088226
  -Hartree energ DENC   =    -23142.44467353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.09217730
  PAW double counting   =     44894.81802819   -47731.76596422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      1752.57887124
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      5526.59353879 eV

  energy without entropy =     5526.59353879  energy(sigma->0) =     5526.59353879


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




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


     EDDAV:  cpu time   18.6802: real time   18.7982
 BZINTS: Fermi energy: 11.464792;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.020999
       DOS:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time   18.6835: real time   18.8015

 eigenvalue-minimisations  :  5168
 total energy-change (2. order) :-0.4865230E+04  (-0.4521341E+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  =    -29629.69088226
  -Hartree energ DENC   =    -23142.44467353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.09217730
  PAW double counting   =     44894.81802819   -47731.76596422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3112.65128814
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       661.36337941 eV

  energy without entropy =      661.36337941  energy(sigma->0) =      661.36337941


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




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


     EDDAV:  cpu time   20.2279: real time   20.3524
 BZINTS: Fermi energy:  9.219788;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.083055
       DOS:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   20.2311: real time   20.3556

 eigenvalue-minimisations  :  5704
 total energy-change (2. order) :-0.8965328E+03  (-0.8034458E+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  =    -29629.69088226
  -Hartree energ DENC   =    -23142.44467353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.09217730
  PAW double counting   =     44894.81802819   -47731.76596422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4009.18413206
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -235.16946451 eV

  energy without entropy =     -235.16946451  energy(sigma->0) =     -235.16946451


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




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


     EDDAV:  cpu time   21.3271: real time   21.4588
 BZINTS: Fermi energy:  9.035336;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.207743
       DOS:  cpu time    0.0032: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time   21.3304: real time   21.4621

 eigenvalue-minimisations  :  6072
 total energy-change (2. order) :-0.8101510E+02  (-0.7919222E+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  =    -29629.69088226
  -Hartree energ DENC   =    -23142.44467353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.09217730
  PAW double counting   =     44894.81802819   -47731.76596422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4090.19922732
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.18455977 eV

  energy without entropy =     -316.18455977  energy(sigma->0) =     -316.18455977


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




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


     EDDAV:  cpu time   21.8732: real time   22.0131
 BZINTS: Fermi energy:  9.025581;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.210308
       DOS:  cpu time    0.0031: real time    0.0032
    CHARGE:  cpu time    0.6715: real time    0.6748
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time   22.5536: real time   22.6969

 eigenvalue-minimisations  :  6264
 total energy-change (2. order) :-0.1922786E+01  (-0.1909168E+01)
 number of electron     452.9999928 magnetization      82.3008192
 augmentation part      111.0815897 magnetization      64.7451234

 Broyden mixing:
  rms(total) = 0.10153E+02    rms(broyden)= 0.10152E+02
  rms(prec ) = 0.11780E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.69088226
  -Hartree energ DENC   =    -23142.44467353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.09217730
  PAW double counting   =     44894.81802819   -47731.76596422
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4092.12201288
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -318.10734533 eV

  energy without entropy =     -318.10734533  energy(sigma->0) =     -318.10734533


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




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


    POTLOK:  cpu time    0.3117: real time    0.3154
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time   20.6797: real time   20.8010
 BZINTS: Fermi energy:  5.232153;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.122994
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6774: real time    0.6804
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time   21.7040: real time   21.8322

 eigenvalue-minimisations  :  5864
 total energy-change (2. order) :-0.1349039E+03  (-0.5569910E+02)
 number of electron     452.9999896 magnetization      71.7976652
 augmentation part      168.6440455 magnetization      63.1481194

 Broyden mixing:
  rms(total) = 0.15861E+02    rms(broyden)= 0.15860E+02
  rms(prec ) = 0.19014E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1388
  0.1388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.69088226
  -Hartree energ DENC   =    -21538.22665662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1650.84705537
  PAW double counting   =     49694.86514049   -52321.19630741
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5982.61553184
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -453.01120020 eV

  energy without entropy =     -453.01120020  energy(sigma->0) =     -453.01120020


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




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


    POTLOK:  cpu time    0.2897: real time    0.2914
    SETDIJ:  cpu time    0.0272: real time    0.0273
     EDDAV:  cpu time   21.1872: real time   21.3118
 BZINTS: Fermi energy:  5.986794;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.223233
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6677: real time    0.6713
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time   22.1807: real time   22.3107

 eigenvalue-minimisations  :  6072
 total energy-change (2. order) : 0.1665968E+03  (-0.2654577E+02)
 number of electron     452.9999924 magnetization      48.3666833
 augmentation part      142.9580207 magnetization      44.3922495

 Broyden mixing:
  rms(total) = 0.58158E+01    rms(broyden)= 0.58135E+01
  rms(prec ) = 0.66715E+01
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.69088226
  -Hartree energ DENC   =    -22458.84639234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1669.41660955
  PAW double counting   =     53036.89163249   -55857.70681230
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4719.48457266
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -286.41443545 eV

  energy without entropy =     -286.41443545  energy(sigma->0) =     -286.41443545


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




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


    POTLOK:  cpu time    0.2768: real time    0.2787
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time   22.3409: real time   22.4771
 BZINTS: Fermi energy:  6.712938;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.351427
       DOS:  cpu time    0.0033: real time    0.0033
    CHARGE:  cpu time    0.6645: real time    0.6682
    MIXING:  cpu time    0.0066: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time   23.3187: real time   23.4607

 eigenvalue-minimisations  :  6485
 total energy-change (2. order) :-0.3254011E+01  (-0.8165477E+01)
 number of electron     452.9999947 magnetization      20.2389654
 augmentation part      130.9153864 magnetization      19.5414329

 Broyden mixing:
  rms(total) = 0.29933E+01    rms(broyden)= 0.29910E+01
  rms(prec ) = 0.31092E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  1.2705  0.4334  0.6807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.69088226
  -Hartree energ DENC   =    -22772.66184595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1669.98608756
  PAW double counting   =     58373.70030872   -61227.69209182
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4376.31600473
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -289.66844642 eV

  energy without entropy =     -289.66844642  energy(sigma->0) =     -289.66844642


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




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


    POTLOK:  cpu time    0.2809: real time    0.2826
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time   22.1493: real time   22.2839
 BZINTS: Fermi energy:  6.546007;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.016761
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.6707: real time    0.6744
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time   23.1371: real time   23.2774

 eigenvalue-minimisations  :  6424
 total energy-change (2. order) :-0.1269479E+02  (-0.2832366E+01)
 number of electron     452.9999888 magnetization      13.0732772
 augmentation part      131.9441861 magnetization      11.7289285

 Broyden mixing:
  rms(total) = 0.38825E+01    rms(broyden)= 0.38812E+01
  rms(prec ) = 0.56317E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7756
  1.5749  0.6272  0.4501  0.4501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.69088226
  -Hartree energ DENC   =    -22735.86412975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.12667644
  PAW double counting   =     63116.15032763   -65951.19836987
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4438.89283599
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -302.36323173 eV

  energy without entropy =     -302.36323173  energy(sigma->0) =     -302.36323173


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




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


    POTLOK:  cpu time    0.2799: real time    0.2815
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time   21.0976: real time   21.2227
 BZINTS: Fermi energy:  6.774023;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.207955
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6780: real time    0.6814
    MIXING:  cpu time    0.0080: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time   22.0929: real time   22.2233

 eigenvalue-minimisations  :  6056
 total energy-change (2. order) : 0.1602812E+01  (-0.3902297E+01)
 number of electron     452.9999959 magnetization      10.0193641
 augmentation part      132.8904883 magnetization       8.0023571

 Broyden mixing:
  rms(total) = 0.28643E+01    rms(broyden)= 0.28631E+01
  rms(prec ) = 0.42311E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6980
  1.6143  0.6014  0.6014  0.5118  0.1610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.69088226
  -Hartree energ DENC   =    -22736.93280793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.30741280
  PAW double counting   =     64053.66541088   -66888.29586670
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4435.81966877
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -300.76041992 eV

  energy without entropy =     -300.76041992  energy(sigma->0) =     -300.76041992


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




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


    POTLOK:  cpu time    0.3093: real time    0.3114
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time   21.2415: real time   21.3721
 BZINTS: Fermi energy:  6.916403;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.470363
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6943: real time    0.6978
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time   22.2833: real time   22.4198

 eigenvalue-minimisations  :  6069
 total energy-change (2. order) : 0.1496929E+01  (-0.1148442E+01)
 number of electron     452.9999933 magnetization       9.0862171
 augmentation part      132.1540510 magnetization       7.4939444

 Broyden mixing:
  rms(total) = 0.10303E+01    rms(broyden)= 0.10293E+01
  rms(prec ) = 0.13779E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6973
  1.2192  1.2192  0.5520  0.5520  0.4906  0.1505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.69088226
  -Hartree energ DENC   =    -22773.81498157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.83248018
  PAW double counting   =     63972.44929275   -66817.27322044
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4387.77216212
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.26349140 eV

  energy without entropy =     -299.26349140  energy(sigma->0) =     -299.26349140


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




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


    POTLOK:  cpu time    0.3032: real time    0.3052
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time   21.4512: real time   21.5773
 BZINTS: Fermi energy:  6.889210;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.325833
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.7000: real time    0.7036
    MIXING:  cpu time    0.0091: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time   22.4933: real time   22.6251

 eigenvalue-minimisations  :  6224
 total energy-change (2. order) :-0.6487049E+00  (-0.4405795E+00)
 number of electron     452.9999932 magnetization       7.6335869
 augmentation part      131.9538594 magnetization       6.5016768

 Broyden mixing:
  rms(total) = 0.14408E+01    rms(broyden)= 0.14398E+01
  rms(prec ) = 0.20156E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6745
  1.3975  1.3975  0.5684  0.5684  0.4890  0.1504  0.1504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.69088226
  -Hartree energ DENC   =    -22779.78022012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1663.92856535
  PAW double counting   =     63735.11126194   -66581.08901715
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4381.39788612
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91219631 eV

  energy without entropy =     -299.91219631  energy(sigma->0) =     -299.91219631


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




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


    POTLOK:  cpu time    0.3428: real time    0.3452
    SETDIJ:  cpu time    0.0269: real time    0.0270
     EDDAV:  cpu time   20.7648: real time   20.8871
 BZINTS: Fermi energy:  6.968730;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.503065
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.6966: real time    0.7007
    MIXING:  cpu time    0.0082: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time   21.8421: real time   21.9711

 eigenvalue-minimisations  :  5952
 total energy-change (2. order) : 0.1819053E+00  (-0.6401179E+00)
 number of electron     452.9999941 magnetization       6.6927960
 augmentation part      132.0276061 magnetization       5.4376846

 Broyden mixing:
  rms(total) = 0.67368E+00    rms(broyden)= 0.67264E+00
  rms(prec ) = 0.90110E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6628
  1.4860  1.4860  0.5775  0.5775  0.4398  0.4398  0.1477  0.1477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.69088226
  -Hartree energ DENC   =    -22784.23901960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.06707753
  PAW double counting   =     63499.01189114   -66345.41510025
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4376.47023960
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.73029098 eV

  energy without entropy =     -299.73029098  energy(sigma->0) =     -299.73029098


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




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


    POTLOK:  cpu time    0.3057: real time    0.3078
    SETDIJ:  cpu time    0.0276: real time    0.0278
     EDDAV:  cpu time   20.7035: real time   20.8273
 BZINTS: Fermi energy:  6.957964;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.483260
       DOS:  cpu time    0.0031: real time    0.0032
    CHARGE:  cpu time    0.7020: real time    0.7059
    MIXING:  cpu time    0.0079: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time   21.7498: real time   21.8798

 eigenvalue-minimisations  :  5952
 total energy-change (2. order) :-0.4344332E-01  (-0.1914349E+00)
 number of electron     452.9999938 magnetization       4.0836982
 augmentation part      132.0356775 magnetization       2.9478784

 Broyden mixing:
  rms(total) = 0.58770E+00    rms(broyden)= 0.58725E+00
  rms(prec ) = 0.78746E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6909
  1.6253  1.6253  0.6935  0.6935  0.5597  0.5597  0.1701  0.1531  0.1375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.69088226
  -Hartree energ DENC   =    -22786.48357487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.13877723
  PAW double counting   =     63436.72142577   -66283.00078091
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4374.46468133
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.77373430 eV

  energy without entropy =     -299.77373430  energy(sigma->0) =     -299.77373430


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




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


    POTLOK:  cpu time    0.3196: real time    0.3219
    SETDIJ:  cpu time    0.0268: real time    0.0270
     EDDAV:  cpu time   20.7969: real time   20.9161
 BZINTS: Fermi energy:  6.955937;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.462611
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.6983: real time    0.7017
    MIXING:  cpu time    0.0090: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time   21.8535: real time   21.9786

 eigenvalue-minimisations  :  5984
 total energy-change (2. order) :-0.1582910E+00  (-0.1634121E+00)
 number of electron     452.9999937 magnetization       3.2756287
 augmentation part      132.1364131 magnetization       2.3864794

 Broyden mixing:
  rms(total) = 0.54918E+00    rms(broyden)= 0.54882E+00
  rms(prec ) = 0.78996E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6743
  1.7107  1.7107  0.8078  0.6742  0.5448  0.5448  0.3010  0.1663  0.1488  0.1337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.69088226
  -Hartree energ DENC   =    -22792.41699060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.32798860
  PAW double counting   =     63357.40660758   -66202.84682601
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4369.71790470
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.93202533 eV

  energy without entropy =     -299.93202533  energy(sigma->0) =     -299.93202533


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




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


    POTLOK:  cpu time    0.3104: real time    0.3126
    SETDIJ:  cpu time    0.0274: real time    0.0275
     EDDAV:  cpu time   20.6099: real time   20.7383
 BZINTS: Fermi energy:  6.973256;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.513913
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6984: real time    0.7020
    MIXING:  cpu time    0.0096: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time   21.6588: real time   21.7933

 eigenvalue-minimisations  :  5920
 total energy-change (2. order) : 0.1106166E+00  (-0.6243628E-01)
 number of electron     452.9999939 magnetization       2.2149399
 augmentation part      132.1450140 magnetization       1.4622786

 Broyden mixing:
  rms(total) = 0.21081E+00    rms(broyden)= 0.21036E+00
  rms(prec ) = 0.27144E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6983
  1.9722  1.6532  0.9128  0.9128  0.5597  0.5597  0.4882  0.1886  0.1512  0.1512
  0.1319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.69088226
  -Hartree energ DENC   =    -22795.02518694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.41151079
  PAW double counting   =     63344.93066660   -66190.09713590
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4367.35636308
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.82140875 eV

  energy without entropy =     -299.82140875  energy(sigma->0) =     -299.82140875


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




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


    POTLOK:  cpu time    0.3022: real time    0.3056
    SETDIJ:  cpu time    0.0283: real time    0.0284
     EDDAV:  cpu time   20.0267: real time   20.1448
 BZINTS: Fermi energy:  6.982462;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.516338
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6994: real time    0.7031
    MIXING:  cpu time    0.0097: real time    0.0097
    --------------------------------------------
      LOOP:  cpu time   21.0696: real time   21.1950

 eigenvalue-minimisations  :  5728
 total energy-change (2. order) : 0.7916612E-03  (-0.9449855E-02)
 number of electron     452.9999938 magnetization       1.8928929
 augmentation part      132.0521962 magnetization       1.3341698

 Broyden mixing:
  rms(total) = 0.78765E-01    rms(broyden)= 0.78708E-01
  rms(prec ) = 0.82444E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7367
  2.3257  1.3161  1.1662  1.1662  0.5902  0.5902  0.5309  0.5309  0.1885  0.1518
  0.1518  0.1319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.69088226
  -Hartree energ DENC   =    -22800.16777229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.51377028
  PAW double counting   =     63398.51928306   -66243.10614107
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.89485687
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.82061709 eV

  energy without entropy =     -299.82061709  energy(sigma->0) =     -299.82061709


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




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


    POTLOK:  cpu time    0.3257: real time    0.3280
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   20.4566: real time   20.5748
 BZINTS: Fermi energy:  6.982666;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.521058
       DOS:  cpu time    0.0031: real time    0.0032
    CHARGE:  cpu time    0.7252: real time    0.7291
    MIXING:  cpu time    0.0103: real time    0.0103
    --------------------------------------------
      LOOP:  cpu time   21.5482: real time   21.6728

 eigenvalue-minimisations  :  5848
 total energy-change (2. order) :-0.8655854E-02  (-0.1422150E-02)
 number of electron     452.9999938 magnetization       1.7242503
 augmentation part      132.0506682 magnetization       1.2371714

 Broyden mixing:
  rms(total) = 0.57953E-01    rms(broyden)= 0.57895E-01
  rms(prec ) = 0.61458E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8021
  2.4979  1.4636  1.4636  1.3423  0.7140  0.7140  0.5608  0.5608  0.4868  0.1883
  0.1518  0.1518  0.1319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.69088226
  -Hartree energ DENC   =    -22800.20056426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.47876894
  PAW double counting   =     63445.58864035   -66289.67534090
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4363.33587687
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.82927294 eV

  energy without entropy =     -299.82927294  energy(sigma->0) =     -299.82927294


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




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


    POTLOK:  cpu time    0.3191: real time    0.3212
    SETDIJ:  cpu time    0.0277: real time    0.0278
     EDDAV:  cpu time   22.3422: real time   22.4722
 BZINTS: Fermi energy:  6.984335;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.524432
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7141: real time    0.7181
    MIXING:  cpu time    0.0101: real time    0.0102
    --------------------------------------------
      LOOP:  cpu time   23.4163: real time   23.5526

 eigenvalue-minimisations  :  6584
 total energy-change (2. order) :-0.5361993E-02  (-0.2170074E-03)
 number of electron     452.9999938 magnetization       1.5096860
 augmentation part      132.0333139 magnetization       1.0815088

 Broyden mixing:
  rms(total) = 0.44288E-01    rms(broyden)= 0.44218E-01
  rms(prec ) = 0.46773E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8429
  2.7444  1.6362  1.6362  1.2671  0.8435  0.8435  0.5745  0.5745  0.5532  0.5031
  0.1883  0.1518  0.1518  0.1319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.69088226
  -Hartree energ DENC   =    -22800.56300208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.47817105
  PAW double counting   =     63440.14106007   -66284.00869097
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4363.19727281
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.83463493 eV

  energy without entropy =     -299.83463493  energy(sigma->0) =     -299.83463493


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




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


    POTLOK:  cpu time    0.3165: real time    0.3185
    SETDIJ:  cpu time    0.0278: real time    0.0279
     EDDAV:  cpu time   22.0147: real time   22.1446
 BZINTS: Fermi energy:  6.985793;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.526148
       DOS:  cpu time    0.0032: real time    0.0033
    CHARGE:  cpu time    0.7178: real time    0.7217
    MIXING:  cpu time    0.0121: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time   23.0920: real time   23.2281

 eigenvalue-minimisations  :  6456
 total energy-change (2. order) :-0.3166725E-02  (-0.1062339E-03)
 number of electron     452.9999938 magnetization       1.2680891
 augmentation part      132.0235663 magnetization       0.8897289

 Broyden mixing:
  rms(total) = 0.32614E-01    rms(broyden)= 0.32547E-01
  rms(prec ) = 0.33787E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9131
  3.0873  1.7659  1.7659  1.5039  1.0020  1.0020  0.6520  0.6520  0.5750  0.5750
  0.4914  0.1883  0.1518  0.1518  0.1319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.69088226
  -Hartree energ DENC   =    -22801.03381111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.48925748
  PAW double counting   =     63420.47817396   -66264.25051967
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.83600213
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.83780166 eV

  energy without entropy =     -299.83780166  energy(sigma->0) =     -299.83780166


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




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


    POTLOK:  cpu time    0.3208: real time    0.3229
    SETDIJ:  cpu time    0.0272: real time    0.0274
     EDDAV:  cpu time   22.4409: real time   22.5742
 BZINTS: Fermi energy:  6.987422;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527637
       DOS:  cpu time    0.0031: real time    0.0032
    CHARGE:  cpu time    0.7155: real time    0.7194
    MIXING:  cpu time    0.0123: real time    0.0124
    --------------------------------------------
      LOOP:  cpu time   23.5199: real time   23.6595

 eigenvalue-minimisations  :  6584
 total energy-change (2. order) :-0.2743295E-02  (-0.1124444E-03)
 number of electron     452.9999938 magnetization       0.9793952
 augmentation part      132.0127334 magnetization       0.6544905

 Broyden mixing:
  rms(total) = 0.22877E-01    rms(broyden)= 0.22775E-01
  rms(prec ) = 0.23672E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9987
  3.8547  2.1049  2.1049  1.2909  1.2909  0.8571  0.8571  0.7403  0.5740  0.5740
  0.6135  0.4937  0.1883  0.1518  0.1518  0.1319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.69088226
  -Hartree energ DENC   =    -22801.47672693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50279237
  PAW double counting   =     63394.17802256   -66237.96581258
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.39392017
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.84054495 eV

  energy without entropy =     -299.84054495  energy(sigma->0) =     -299.84054495


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




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


    POTLOK:  cpu time    0.3230: real time    0.3250
    SETDIJ:  cpu time    0.0276: real time    0.0278
     EDDAV:  cpu time   22.7343: real time   22.8729
 BZINTS: Fermi energy:  6.988630;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.529065
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.7007: real time    0.7042
    MIXING:  cpu time    0.0113: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time   23.8001: real time   23.9446

 eigenvalue-minimisations  :  6664
 total energy-change (2. order) :-0.2511860E-02  (-0.1481206E-03)
 number of electron     452.9999938 magnetization       0.7856679
 augmentation part      132.0017923 magnetization       0.5266513

 Broyden mixing:
  rms(total) = 0.13921E-01    rms(broyden)= 0.13693E-01
  rms(prec ) = 0.14079E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0755
  5.0866  2.2106  2.2106  1.2937  1.2937  0.9572  0.9572  0.5742  0.5742  0.7115
  0.6487  0.6487  0.4933  0.1883  0.1518  0.1518  0.1319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.69088226
  -Hartree energ DENC   =    -22801.74210899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50819382
  PAW double counting   =     63379.76445167   -66223.58634493
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.10234818
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.84305681 eV

  energy without entropy =     -299.84305681  energy(sigma->0) =     -299.84305681


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




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


    POTLOK:  cpu time    0.3248: real time    0.3269
    SETDIJ:  cpu time    0.0278: real time    0.0279
     EDDAV:  cpu time   23.3138: real time   23.4516
 BZINTS: Fermi energy:  6.988855;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.529930
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.7157: real time    0.7196
    MIXING:  cpu time    0.0123: real time    0.0123
    --------------------------------------------
      LOOP:  cpu time   24.3975: real time   24.5416

 eigenvalue-minimisations  :  6888
 total energy-change (2. order) :-0.1563248E-02  (-0.1175259E-03)
 number of electron     452.9999938 magnetization       0.7275497
 augmentation part      132.0016212 magnetization       0.5149527

 Broyden mixing:
  rms(total) = 0.12067E-01    rms(broyden)= 0.11905E-01
  rms(prec ) = 0.12736E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0447
  5.3151  2.2377  2.2377  1.2991  1.2991  0.9642  0.9642  0.5743  0.5743  0.6865
  0.6461  0.6461  0.4932  0.1883  0.1518  0.1518  0.1319  0.2439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.69088226
  -Hartree energ DENC   =    -22801.70369107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50474495
  PAW double counting   =     63375.10312232   -66218.92146782
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.14242824
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.84462006 eV

  energy without entropy =     -299.84462006  energy(sigma->0) =     -299.84462006


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




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


    POTLOK:  cpu time    0.3170: real time    0.3192
    SETDIJ:  cpu time    0.0277: real time    0.0279
     EDDAV:  cpu time   19.9902: real time   20.1087
 BZINTS: Fermi energy:  6.988909;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.530105
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.7217: real time    0.7258
    MIXING:  cpu time    0.0122: real time    0.0123
    --------------------------------------------
      LOOP:  cpu time   21.0720: real time   21.1971

 eigenvalue-minimisations  :  5664
 total energy-change (2. order) :-0.4293020E-03  (-0.2502705E-04)
 number of electron     452.9999938 magnetization       0.6249161
 augmentation part      132.0013789 magnetization       0.4266877

 Broyden mixing:
  rms(total) = 0.10756E-01    rms(broyden)= 0.10722E-01
  rms(prec ) = 0.11349E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0811
  5.8491  2.2748  2.2748  1.2749  1.2749  0.9745  0.9745  0.7031  0.7031  0.7445
  0.5754  0.5754  0.6125  0.6125  0.4933  0.1883  0.1518  0.1518  0.1319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.69088226
  -Hartree energ DENC   =    -22801.68909643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50337746
  PAW double counting   =     63375.09039746   -66218.91005016
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.15477750
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.84504936 eV

  energy without entropy =     -299.84504936  energy(sigma->0) =     -299.84504936


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




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


    POTLOK:  cpu time    0.2985: real time    0.3005
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time   19.8082: real time   19.9245
 BZINTS: Fermi energy:  6.988909;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.530320
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7205: real time    0.7247
    MIXING:  cpu time    0.0141: real time    0.0142
    --------------------------------------------
      LOOP:  cpu time   20.8707: real time   20.9935

 eigenvalue-minimisations  :  5624
 total energy-change (2. order) :-0.5110847E-03  (-0.2379561E-04)
 number of electron     452.9999938 magnetization       0.4153914
 augmentation part      132.0015173 magnetization       0.2449852

 Broyden mixing:
  rms(total) = 0.87756E-02    rms(broyden)= 0.87207E-02
  rms(prec ) = 0.92648E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2205
  7.8833  2.4959  2.4959  1.4683  1.4683  1.2114  0.8581  0.8581  0.8629  0.8629
  0.5741  0.5741  0.6114  0.6114  0.4929  0.1883  0.1319  0.1518  0.1518  0.4580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.69088226
  -Hartree energ DENC   =    -22801.63239025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50052637
  PAW double counting   =     63374.35730939   -66218.17664499
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.20946077
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.84556045 eV

  energy without entropy =     -299.84556045  energy(sigma->0) =     -299.84556045


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




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


    POTLOK:  cpu time    0.3172: real time    0.3194
    SETDIJ:  cpu time    0.0274: real time    0.0277
     EDDAV:  cpu time   21.3742: real time   21.5013
 BZINTS: Fermi energy:  6.989002;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.530536
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7093: real time    0.7133
    MIXING:  cpu time    0.0147: real time    0.0148
    --------------------------------------------
      LOOP:  cpu time   22.4458: real time   22.5795

 eigenvalue-minimisations  :  6192
 total energy-change (2. order) :-0.5673806E-03  (-0.1466253E-03)
 number of electron     452.9999938 magnetization       0.2572361
 augmentation part      131.9993431 magnetization       0.1426376

 Broyden mixing:
  rms(total) = 0.57408E-02    rms(broyden)= 0.54274E-02
  rms(prec ) = 0.55114E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3084
  9.7463  2.9110  2.2967  1.5140  1.5140  1.1820  0.8530  0.8530  0.8952  0.8952
  0.7819  0.4937  0.6045  0.5706  0.5706  0.5859  0.5859  0.1883  0.1518  0.1518
  0.1319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.69088226
  -Hartree energ DENC   =    -22801.52741492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49454125
  PAW double counting   =     63375.59826061   -66219.44200326
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.28461131
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.84612783 eV

  energy without entropy =     -299.84612783  energy(sigma->0) =     -299.84612783


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




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


    POTLOK:  cpu time    0.3203: real time    0.3223
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   22.5992: real time   22.7439
 BZINTS: Fermi energy:  6.988902;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.530395
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.7092: real time    0.7132
    MIXING:  cpu time    0.0133: real time    0.0134
    --------------------------------------------
      LOOP:  cpu time   23.6724: real time   23.8234

 eigenvalue-minimisations  :  6648
 total energy-change (2. order) :-0.8103516E-04  (-0.9464379E-04)
 number of electron     452.9999938 magnetization       0.2394233
 augmentation part      131.9995792 magnetization       0.1634407

 Broyden mixing:
  rms(total) = 0.38512E-02    rms(broyden)= 0.35105E-02
  rms(prec ) = 0.36474E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3167
 10.0165  3.2282  2.2494  1.4462  1.4462  1.3983  1.0271  1.0271  0.8480  0.8480
  0.7160  0.7160  0.5759  0.5759  0.6009  0.4937  0.5647  0.5647  0.1883  0.1518
  0.1518  0.1319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.69088226
  -Hartree energ DENC   =    -22801.45550826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49127925
  PAW double counting   =     63374.61723081   -66218.46558438
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.34872608
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.84620886 eV

  energy without entropy =     -299.84620886  energy(sigma->0) =     -299.84620886


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




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


    POTLOK:  cpu time    0.3154: real time    0.3182
    SETDIJ:  cpu time    0.0270: real time    0.0271
     EDDAV:  cpu time   19.0546: real time   19.1683
 BZINTS: Fermi energy:  6.988850;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.530339
       DOS:  cpu time    0.0033: real time    0.0033
    CHARGE:  cpu time    0.7139: real time    0.7178
    MIXING:  cpu time    0.0150: real time    0.0151
    --------------------------------------------
      LOOP:  cpu time   20.1292: real time   20.2498

 eigenvalue-minimisations  :  5392
 total energy-change (2. order) :-0.1678284E-04  (-0.1619182E-04)
 number of electron     452.9999938 magnetization       0.2280361
 augmentation part      132.0004887 magnetization       0.1563177

 Broyden mixing:
  rms(total) = 0.21417E-02    rms(broyden)= 0.20858E-02
  rms(prec ) = 0.22147E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2857
  9.3996  3.0611  2.3659  1.4947  1.4947  1.4167  1.1819  1.1819  0.8568  0.8568
  0.7984  0.7984  0.5756  0.5756  0.6496  0.4937  0.6094  0.5685  0.5685  0.1883
  0.1518  0.1518  0.1319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.69088226
  -Hartree energ DENC   =    -22801.44092635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49075518
  PAW double counting   =     63374.79410735   -66218.64347272
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.36178891
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.84622565 eV

  energy without entropy =     -299.84622565  energy(sigma->0) =     -299.84622565


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




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


    POTLOK:  cpu time    0.3207: real time    0.3228
    SETDIJ:  cpu time    0.0276: real time    0.0277
     EDDAV:  cpu time   13.6686: real time   13.7479
 BZINTS: Fermi energy:  6.988860;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.530275
       DOS:  cpu time    0.0030: real time    0.0031
    CHARGE:  cpu time    0.7079: real time    0.7122
    MIXING:  cpu time    0.0166: real time    0.0167
    --------------------------------------------
      LOOP:  cpu time   14.7444: real time   14.8303

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) : 0.4322633E-04  (-0.9421481E-06)
 number of electron     452.9999938 magnetization       0.1989390
 augmentation part      132.0005540 magnetization       0.1297996

 Broyden mixing:
  rms(total) = 0.15364E-02    rms(broyden)= 0.15231E-02
  rms(prec ) = 0.15665E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2975
  9.7414  2.8154  2.6172  1.6030  1.5143  1.5143  1.2802  1.2802  0.8438  0.8438
  0.8299  0.8299  0.1883  0.1319  0.1518  0.1518  0.7019  0.7019  0.5758  0.5758
  0.4938  0.5877  0.5877  0.5788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.69088226
  -Hartree energ DENC   =    -22801.46763328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49158624
  PAW double counting   =     63373.59569011   -66217.43600491
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.34492038
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.84618242 eV

  energy without entropy =     -299.84618242  energy(sigma->0) =     -299.84618242


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




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


    POTLOK:  cpu time    0.3180: real time    0.3201
    SETDIJ:  cpu time    0.0277: real time    0.0279
     EDDAV:  cpu time   13.4619: real time   13.5425
 BZINTS: Fermi energy:  6.988862;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.530206
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6954: real time    0.6993
    MIXING:  cpu time    0.0147: real time    0.0148
    --------------------------------------------
      LOOP:  cpu time   14.5208: real time   14.6076

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) : 0.4970009E-04  (-0.3139216E-05)
 number of electron     452.9999938 magnetization       0.2025907
 augmentation part      132.0005502 magnetization       0.1416979

 Broyden mixing:
  rms(total) = 0.11016E-02    rms(broyden)= 0.10617E-02
  rms(prec ) = 0.10792E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2873
  9.6858  3.0908  2.5589  1.9200  1.5174  1.5174  1.2236  1.2236  0.8147  0.8147
  0.8479  0.8479  0.1319  0.1518  0.1518  0.1883  0.7629  0.7629  0.5750  0.5750
  0.4937  0.6105  0.6105  0.5534  0.5534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.69088226
  -Hartree energ DENC   =    -22801.47538749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49159470
  PAW double counting   =     63372.98619846   -66216.82043153
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.34320665
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.84613272 eV

  energy without entropy =     -299.84613272  energy(sigma->0) =     -299.84613272


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




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


    POTLOK:  cpu time    0.3092: real time    0.3112
    SETDIJ:  cpu time    0.0268: real time    0.0270
     EDDAV:  cpu time   11.6834: real time   11.7538
 BZINTS: Fermi energy:  6.988869;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.530219
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7058: real time    0.7096
    MIXING:  cpu time    0.0162: real time    0.0163
    --------------------------------------------
      LOOP:  cpu time   12.7444: real time   12.8210

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.1001659E-04  (-0.5915119E-06)
 number of electron     452.9999938 magnetization       0.2021021
 augmentation part      132.0005695 magnetization       0.1403173

 Broyden mixing:
  rms(total) = 0.42993E-03    rms(broyden)= 0.42829E-03
  rms(prec ) = 0.45475E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2605
  9.6605  3.1084  2.6354  1.7008  1.4288  1.4288  1.3549  1.1131  1.1131  0.7981
  0.7981  0.1319  0.1518  0.1518  0.1883  0.7533  0.7533  0.8020  0.7504  0.5767
  0.5767  0.5812  0.5812  0.6149  0.4938  0.5257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.69088226
  -Hartree energ DENC   =    -22801.47582807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49162227
  PAW double counting   =     63373.11115143   -66216.94525512
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.34293304
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.84614274 eV

  energy without entropy =     -299.84614274  energy(sigma->0) =     -299.84614274


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




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


    POTLOK:  cpu time    0.3210: real time    0.3232
    SETDIJ:  cpu time    0.0269: real time    0.0270
     EDDAV:  cpu time   10.7136: real time   10.7788
 BZINTS: Fermi energy:  6.988859;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.530213
       DOS:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time   11.0644: real time   11.1319

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.2735418E-05  (-0.9998670E-07)
 number of electron     452.9999938 magnetization       0.2021021
 augmentation part      132.0005695 magnetization       0.1403173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29629.69088226
  -Hartree energ DENC   =    -22801.47299041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49153399
  PAW double counting   =     63373.15811490   -66216.99152344
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.34637484
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.84614000 eV

  energy without entropy =     -299.84614000  energy(sigma->0) =     -299.84614000


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




 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 -74.4822       2 -74.3556       3 -74.4822       4 -74.4822       5 -74.3556
       6 -74.3556       7 -74.4035       8 -66.5823       9 -66.5604      10 -66.5719
      11 -66.5567      12 -66.5592      13 -66.5604      14 -66.5823      15 -66.5604
      16 -66.5719      17 -66.5823      18 -66.5823      19 -66.5592      20 -66.5823
      21 -66.5823      22 -66.5719      23 -66.5592      24 -85.5001      25 -85.6116
      26 -85.2909      27 -85.6116      28 -85.5001      29 -85.6116      30 -85.5001
      31 -85.0821      32 -85.4088      33 -85.6192      34 -85.4088      35 -85.5926
      36 -85.5215      37 -85.1338      38 -85.4056      39 -85.6192      40 -85.5215
      41 -85.5926      42 -85.4088      43 -85.1338      44 -85.4056      45 -85.6192
      46 -85.4088      47 -85.6192      48 -85.4088      49 -85.4056      50 -85.5215
      51 -85.4088      52 -85.1338      53 -85.5926      54 -85.6192      55 -85.6192
 
 
 
 E-fermi :   6.9889     XC(G=0): -10.6666     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6366      1.00000
      2     -51.6363      1.00000
      3     -51.6363      1.00000
      4     -51.6345      1.00000
      5     -51.6345      1.00000
      6     -51.6322      1.00000
      7     -51.6322      1.00000
      8     -51.6303      1.00000
      9     -51.6303      1.00000
     10     -51.6303      1.00000
     11     -51.6300      1.00000
     12     -51.6261      1.00000
     13     -51.6220      1.00000
     14     -51.6192      1.00000
     15     -51.6192      1.00000
     16     -51.6189      1.00000
     17     -51.6187      1.00000
     18     -51.6187      1.00000
     19     -51.6068      1.00000
     20     -51.6068      1.00000
     21     -51.6054      1.00000
     22     -51.6046      1.00000
     23     -51.6044      1.00000
     24     -51.6044      1.00000
     25     -51.6025      1.00000
     26     -51.6025      1.00000
     27     -51.6022      1.00000
     28     -51.6003      1.00000
     29     -51.6003      1.00000
     30     -51.6002      1.00000
     31     -51.5988      1.00000
     32     -51.5983      1.00000
     33     -51.5983      1.00000
     34     -51.5832      1.00000
     35     -51.5814      1.00000
     36     -51.5814      1.00000
     37     -51.5684      1.00000
     38     -51.5684      1.00000
     39     -51.5684      1.00000
     40     -51.5617      1.00000
     41     -51.5615      1.00000
     42     -51.5615      1.00000
     43     -51.5604      1.00000
     44     -51.5604      1.00000
     45     -51.5602      1.00000
     46     -51.5582      1.00000
     47     -51.5576      1.00000
     48     -51.5576      1.00000
     49      -8.7784      1.00000
     50      -7.9423      1.00000
     51      -7.9372      1.00000
     52      -7.9372      1.00000
     53      -7.8566      1.00000
     54      -7.8566      1.00000
     55      -7.7812      1.00000
     56      -7.1820      1.00000
     57      -6.9570      1.00000
     58      -6.9570      1.00000
     59      -6.9383      1.00000
     60      -6.8322      1.00000
     61      -6.8322      1.00000
     62      -6.7900      1.00000
     63      -6.7900      1.00000
     64      -6.7665      1.00000
     65      -6.7319      1.00000
     66      -6.7319      1.00000
     67      -6.6206      1.00000
     68      -6.5062      1.00000
     69      -6.5062      1.00000
     70      -6.4318      1.00000
     71      -6.3312      1.00000
     72      -6.3312      1.00000
     73      -6.2096      1.00000
     74      -6.2096      1.00000
     75      -6.1745      1.00000
     76      -6.1335      1.00000
     77      -6.0698      1.00000
     78      -5.8621      1.00000
     79      -5.8621      1.00000
     80      -5.8050      1.00000
     81      -1.5883      1.00000
     82      -0.8048      1.00000
     83      -0.2681      1.00000
     84      -0.2488      1.00000
     85      -0.2488      1.00000
     86      -0.0170      1.00000
     87      -0.0170      1.00000
     88       0.0841      1.00000
     89       0.1710      1.00000
     90       0.1710      1.00000
     91       0.4432      1.00000
     92       0.4432      1.00000
     93       0.4788      1.00000
     94       0.5515      1.00000
     95       0.5515      1.00000
     96       0.6430      1.00000
     97       0.9843      1.00000
     98       0.9843      1.00000
     99       1.0511      1.00000
    100       1.0511      1.00000
    101       1.0631      1.00000
    102       1.1491      1.00000
    103       1.1707      1.00000
    104       1.1707      1.00000
    105       1.4391      1.00000
    106       1.7583      1.00000
    107       1.7583      1.00000
    108       1.7704      1.00000
    109       1.8645      1.00000
    110       1.8645      1.00000
    111       1.8839      1.00000
    112       1.9220      1.00000
    113       1.9318      1.00000
    114       1.9318      1.00000
    115       1.9391      1.00000
    116       1.9497      1.00000
    117       1.9497      1.00000
    118       1.9859      1.00000
    119       1.9859      1.00000
    120       2.0203      1.00000
    121       2.0434      1.00000
    122       2.0434      1.00000
    123       2.0827      1.00000
    124       2.0827      1.00000
    125       2.0855      1.00000
    126       2.1938      1.00000
    127       2.2288      1.00000
    128       2.2681      1.00000
    129       2.2681      1.00000
    130       2.3569      1.00000
    131       2.3569      1.00000
    132       2.4922      1.00000
    133       2.4922      1.00000
    134       2.5146      1.00000
    135       2.5146      1.00000
    136       2.6069      1.00000
    137       2.8756      1.00000
    138       2.8803      1.00000
    139       2.8803      1.00000
    140       2.9406      1.00000
    141       2.9525      1.00000
    142       2.9525      1.00000
    143       3.0052      1.00000
    144       3.0111      1.00000
    145       3.0111      1.00000
    146       3.0138      1.00000
    147       3.0416      1.00000
    148       3.0416      1.00000
    149       3.0540      1.00000
    150       3.0540      1.00000
    151       3.1209      1.00000
    152       3.2137      1.00000
    153       3.2295      1.00000
    154       3.2295      1.00000
    155       3.4801      1.00000
    156       3.4801      1.00000
    157       3.5786      1.00000
    158       3.6272      1.00000
    159       3.9193      1.00000
    160       3.9365      1.00000
    161       3.9365      1.00000
    162       4.0768      1.00000
    163       4.0768      1.00000
    164       4.1567      1.00000
    165       4.1986      1.00000
    166       4.2173      1.00000
    167       4.2173      1.00000
    168       4.4484      1.00000
    169       4.4538      1.00000
    170       4.4538      1.00000
    171       4.6773      1.00000
    172       4.7392      1.00000
    173       4.7392      1.00000
    174       4.7808      1.00000
    175       4.7808      1.00000
    176       4.8167      1.00000
    177       5.1044      1.00000
    178       5.1044      1.00000
    179       5.1564      1.00000
    180       5.1564      1.00000
    181       5.1644      1.00000
    182       5.3202      1.00000
    183       5.3202      1.00000
    184       5.3226      1.00000
    185       5.3736      1.00000
    186       5.5960      1.00000
    187       5.5979      1.00000
    188       5.5979      1.00000
    189       5.6201      1.00000
    190       5.6217      1.00000
    191       5.6217      1.00000
    192       5.6314      1.00000
    193       5.6335      1.00000
    194       5.6335      1.00000
    195       5.6552      1.00000
    196       5.6552      1.00000
    197       5.6589      1.00000
    198       5.6589      1.00000
    199       5.6623      1.00000
    200       5.6740      1.00000
    201       5.6806      1.00000
    202       5.6987      1.00000
    203       5.6987      1.00000
    204       5.7439      1.00000
    205       5.7439      1.00000
    206       5.7659      1.00000
    207       5.7750      1.00000
    208       5.7768      1.00000
    209       5.7768      1.00000
    210       5.8778      1.00000
    211       5.8778      1.00000
    212       5.9027      1.00000
    213       5.9950      1.00000
    214       5.9950      1.00000
    215       6.0634      1.00000
    216       6.1393      1.00000
    217       6.1393      1.00000
    218       6.1761      1.00000
    219       6.2637      1.00000
    220       6.2637      1.00000
    221       6.2711      1.00000
    222       6.3641      1.00000
    223       6.3641      1.00000
    224       6.3755      1.00000
    225       6.5482      1.17235
    226       6.5614      1.21126
    227       6.5614      1.21762
    228       6.6090      1.19736
    229       6.6090      0.89041
    230       6.6140      0.85755
    231       6.7397      0.48231
    232       6.7397      0.41936
    233       6.7890      0.25338
    234       6.9327      0.02123
    235       6.9327      0.01831
    236       6.9827      0.00018
    237       7.9620      0.00000
    238       7.9739      0.00000
    239       7.9739      0.00000
    240       7.9863      0.00000
    241       7.9863      0.00000
    242       8.0671      0.00000
    243       8.0713      0.00000
    244       8.0979      0.00000
    245       8.0979      0.00000
    246       8.1020      0.00000
    247       8.1693      0.00000
    248       8.1693      0.00000
    249       8.1981      0.00000
    250       8.1981      0.00000
    251       8.2334      0.00000
    252       8.4076      0.00000
    253       8.4076      0.00000
    254       8.4478      0.00000
    255       8.4649      0.00000
    256       8.4649      0.00000
    257       8.8980      0.00000
    258       8.9242      0.00000
    259       9.1693      0.00000
    260       9.1693      0.00000
    261       9.7846      0.00000
    262      10.8486      0.00000
    263      10.8990      0.00000
    264      10.8990      0.00000
    265      10.9915      0.00000
    266      10.9915      0.00000
    267      11.1139      0.00000
    268      11.2565      0.00000
    269      11.2565      0.00000
    270      11.3144      0.00000
    271      11.3808      0.00000
    272      11.3808      0.00000
    273      11.6992      0.00000
    274      11.6992      0.00000
    275      11.7350      0.00000
    276      11.9980      0.00000
    277      12.0791      0.00000
    278      12.0791      0.00000
    279      12.0842      0.00000
    280      12.3886      0.00000
    281      12.4338      0.00000
    282      12.4338      0.00000
    283      12.5074      0.00000
    284      12.6954      0.00000
    285      12.6954      0.00000
    286      12.7230      0.00000
    287      12.8017      0.00000
    288      12.8017      0.00000
    289      12.9123      0.00000
    290      13.0028      0.00000
    291      13.0028      0.00000
    292      13.0300      0.00000
    293      13.0300      0.00000
    294      13.0322      0.00000
    295      13.0591      0.00000
    296      13.0733      0.00000
    297      13.0733      0.00000
    298      13.1193      0.00000
    299      13.1193      0.00000
    300      13.3163      0.00000
    301      13.3163      0.00000
    302      13.3693      0.00000
    303      13.5487      0.00000
    304      13.5487      0.00000
    305      13.6306      0.00000
    306      13.7284      0.00000
    307      13.7764      0.00000
    308      13.7764      0.00000
    309      13.9264      0.00000
    310      13.9264      0.00000
    311      14.7214      0.00000
    312      14.7214      0.00000
    313      14.8278      0.00000
    314      14.8428      0.00000
    315      14.8593      0.00000
    316      14.8619      0.00000
    317      14.8619      0.00000
    318      14.9291      0.00000
    319      14.9291      0.00000
    320      15.0074      0.00000
    321      15.2784      0.00000
    322      15.2819      0.00000
    323      15.3193      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6363      1.00000
      2     -51.6363      1.00000
      3     -51.6361      1.00000
      4     -51.6354      1.00000
      5     -51.6345      1.00000
      6     -51.6322      1.00000
      7     -51.6315      1.00000
      8     -51.6305      1.00000
      9     -51.6304      1.00000
     10     -51.6302      1.00000
     11     -51.6302      1.00000
     12     -51.6261      1.00000
     13     -51.6219      1.00000
     14     -51.6192      1.00000
     15     -51.6192      1.00000
     16     -51.6188      1.00000
     17     -51.6188      1.00000
     18     -51.6187      1.00000
     19     -51.6068      1.00000
     20     -51.6068      1.00000
     21     -51.6055      1.00000
     22     -51.6046      1.00000
     23     -51.6044      1.00000
     24     -51.6043      1.00000
     25     -51.6025      1.00000
     26     -51.6025      1.00000
     27     -51.6023      1.00000
     28     -51.6003      1.00000
     29     -51.6003      1.00000
     30     -51.6002      1.00000
     31     -51.5988      1.00000
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     37     -51.5684      1.00000
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     47     -51.5576      1.00000
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     49      -8.5556      1.00000
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    319      14.8771      0.00000
    320      14.8989      0.00000
    321      15.0116      0.00000
    322      15.0431      0.00000
    323      15.1095      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6363      1.00000
      2     -51.6363      1.00000
      3     -51.6358      1.00000
      4     -51.6358      1.00000
      5     -51.6339      1.00000
      6     -51.6326      1.00000
      7     -51.6310      1.00000
      8     -51.6310      1.00000
      9     -51.6306      1.00000
     10     -51.6301      1.00000
     11     -51.6301      1.00000
     12     -51.6261      1.00000
     13     -51.6219      1.00000
     14     -51.6192      1.00000
     15     -51.6192      1.00000
     16     -51.6188      1.00000
     17     -51.6188      1.00000
     18     -51.6186      1.00000
     19     -51.6068      1.00000
     20     -51.6068      1.00000
     21     -51.6054      1.00000
     22     -51.6046      1.00000
     23     -51.6044      1.00000
     24     -51.6044      1.00000
     25     -51.6025      1.00000
     26     -51.6025      1.00000
     27     -51.6022      1.00000
     28     -51.6003      1.00000
     29     -51.6003      1.00000
     30     -51.6002      1.00000
     31     -51.5988      1.00000
     32     -51.5983      1.00000
     33     -51.5983      1.00000
     34     -51.5832      1.00000
     35     -51.5814      1.00000
     36     -51.5814      1.00000
     37     -51.5684      1.00000
     38     -51.5684      1.00000
     39     -51.5684      1.00000
     40     -51.5617      1.00000
     41     -51.5615      1.00000
     42     -51.5615      1.00000
     43     -51.5604      1.00000
     44     -51.5604      1.00000
     45     -51.5602      1.00000
     46     -51.5582      1.00000
     47     -51.5576      1.00000
     48     -51.5576      1.00000
     49      -8.2560      1.00000
     50      -8.2560      1.00000
     51      -8.2548      1.00000
     52      -8.2455      1.00000
     53      -7.8102      1.00000
     54      -7.7775      1.00000
     55      -7.7775      1.00000
     56      -7.5401      1.00000
     57      -6.8460      1.00000
     58      -6.8460      1.00000
     59      -6.8068      1.00000
     60      -6.7786      1.00000
     61      -6.6276      1.00000
     62      -6.6276      1.00000
     63      -6.5974      1.00000
     64      -6.5942      1.00000
     65      -6.5942      1.00000
     66      -6.5484      1.00000
     67      -6.5484      1.00000
     68      -6.5380      1.00000
     69      -6.4871      1.00000
     70      -6.4871      1.00000
     71      -6.4155      1.00000
     72      -6.4155      1.00000
     73      -6.3600      1.00000
     74      -6.3600      1.00000
     75      -6.3422      1.00000
     76      -6.1675      1.00000
     77      -5.9610      1.00000
     78      -5.9610      1.00000
     79      -5.9179      1.00000
     80      -5.9037      1.00000
     81      -0.7132      1.00000
     82      -0.6537      1.00000
     83      -0.6537      1.00000
     84      -0.4724      1.00000
     85      -0.4015      1.00000
     86      -0.4015      1.00000
     87      -0.3762      1.00000
     88       0.3772      1.00000
     89       0.4243      1.00000
     90       0.4243      1.00000
     91       0.4611      1.00000
     92       0.4963      1.00000
     93       0.4963      1.00000
     94       0.5278      1.00000
     95       0.5531      1.00000
     96       0.5531      1.00000
     97       0.9544      1.00000
     98       0.9544      1.00000
     99       0.9677      1.00000
    100       0.9812      1.00000
    101       0.9812      1.00000
    102       0.9861      1.00000
    103       1.0436      1.00000
    104       1.0436      1.00000
    105       1.1846      1.00000
    106       1.1846      1.00000
    107       1.2913      1.00000
    108       1.4320      1.00000
    109       1.6816      1.00000
    110       1.6816      1.00000
    111       1.7635      1.00000
    112       1.8434      1.00000
    113       1.8933      1.00000
    114       1.9087      1.00000
    115       1.9087      1.00000
    116       1.9441      1.00000
    117       1.9441      1.00000
    118       1.9896      1.00000
    119       1.9896      1.00000
    120       2.0221      1.00000
    121       2.3433      1.00000
    122       2.3433      1.00000
    123       2.3478      1.00000
    124       2.4292      1.00000
    125       2.4477      1.00000
    126       2.4477      1.00000
    127       2.5080      1.00000
    128       2.5311      1.00000
    129       2.5311      1.00000
    130       2.5535      1.00000
    131       2.5744      1.00000
    132       2.5744      1.00000
    133       2.5874      1.00000
    134       2.5874      1.00000
    135       2.6283      1.00000
    136       2.6283      1.00000
    137       2.6339      1.00000
    138       2.6718      1.00000
    139       2.6787      1.00000
    140       2.6787      1.00000
    141       2.7913      1.00000
    142       2.8745      1.00000
    143       2.8767      1.00000
    144       2.8767      1.00000
    145       2.9522      1.00000
    146       2.9522      1.00000
    147       3.0025      1.00000
    148       3.0025      1.00000
    149       3.0131      1.00000
    150       3.0570      1.00000
    151       3.0570      1.00000
    152       3.0594      1.00000
    153       3.4201      1.00000
    154       3.4201      1.00000
    155       3.5218      1.00000
    156       3.5664      1.00000
    157       3.7398      1.00000
    158       3.7398      1.00000
    159       3.7881      1.00000
    160       3.8020      1.00000
    161       3.8020      1.00000
    162       4.0741      1.00000
    163       4.0741      1.00000
    164       4.1587      1.00000
    165       4.4700      1.00000
    166       4.5842      1.00000
    167       4.5916      1.00000
    168       4.5916      1.00000
    169       4.8409      1.00000
    170       4.8541      1.00000
    171       4.8541      1.00000
    172       4.8991      1.00000
    173       4.8991      1.00000
    174       4.9654      1.00000
    175       4.9654      1.00000
    176       4.9989      1.00000
    177       5.1620      1.00000
    178       5.1620      1.00000
    179       5.1913      1.00000
    180       5.2079      1.00000
    181       5.2079      1.00000
    182       5.2132      1.00000
    183       5.2132      1.00000
    184       5.2142      1.00000
    185       5.3348      1.00000
    186       5.3377      1.00000
    187       5.3377      1.00000
    188       5.4003      1.00000
    189       5.5348      1.00000
    190       5.5348      1.00000
    191       5.5655      1.00000
    192       5.5708      1.00000
    193       5.5708      1.00000
    194       5.5744      1.00000
    195       5.6055      1.00000
    196       5.6232      1.00000
    197       5.6232      1.00000
    198       5.6415      1.00000
    199       5.6417      1.00000
    200       5.6417      1.00000
    201       5.6459      1.00000
    202       5.6532      1.00000
    203       5.6532      1.00000
    204       5.6567      1.00000
    205       5.7602      1.00000
    206       5.7602      1.00000
    207       5.7676      1.00000
    208       5.7676      1.00000
    209       5.7729      1.00000
    210       5.8996      1.00000
    211       5.8996      1.00000
    212       5.9162      1.00000
    213       5.9202      1.00000
    214       5.9240      1.00000
    215       5.9240      1.00000
    216       5.9438      1.00000
    217       5.9600      1.00000
    218       5.9600      1.00000
    219       6.0314      1.00000
    220       6.0314      1.00000
    221       6.0469      1.00000
    222       6.0469      1.00000
    223       6.0511      1.00000
    224       6.0896      1.00000
    225       7.0891      0.31473
    226       7.0891      0.26119
    227       7.1004      0.22759
    228       7.3096     -0.07258
    229       7.3462     -0.03220
    230       7.3462     -0.03055
    231       7.3641     -0.02491
    232       7.4443     -0.03068
    233       7.4443     -0.01924
    234       7.4671     -0.00291
    235       7.4671     -0.00228
    236       7.5210     -0.00004
    237       7.5210      0.00000
    238       7.5239      0.00000
    239       7.5549      0.00000
    240       7.5943      0.00000
    241       7.5943      0.00000
    242       7.7433      0.00000
    243       7.7433      0.00000
    244       7.7560      0.00000
    245       7.8451      0.00000
    246       7.9208      0.00000
    247       7.9208      0.00000
    248       7.9352      0.00000
    249       8.1202      0.00000
    250       8.1202      0.00000
    251       8.1382      0.00000
    252       8.1514      0.00000
    253       8.1514      0.00000
    254       8.3124      0.00000
    255       8.3591      0.00000
    256       8.3591      0.00000
    257       9.4641      0.00000
    258       9.5643      0.00000
    259       9.5643      0.00000
    260       9.6104      0.00000
    261      10.1478      0.00000
    262      10.2376      0.00000
    263      10.2376      0.00000
    264      10.2883      0.00000
    265      10.3001      0.00000
    266      10.3001      0.00000
    267      10.5127      0.00000
    268      10.5127      0.00000
    269      10.5229      0.00000
    270      10.9349      0.00000
    271      10.9349      0.00000
    272      11.0656      0.00000
    273      11.5182      0.00000
    274      11.6031      0.00000
    275      11.6031      0.00000
    276      11.6972      0.00000
    277      11.6972      0.00000
    278      11.7319      0.00000
    279      11.8031      0.00000
    280      11.9290      0.00000
    281      11.9290      0.00000
    282      11.9709      0.00000
    283      12.0128      0.00000
    284      12.0128      0.00000
    285      12.2384      0.00000
    286      12.4139      0.00000
    287      12.4139      0.00000
    288      12.4577      0.00000
    289      12.7505      0.00000
    290      12.8428      0.00000
    291      12.8428      0.00000
    292      13.4518      0.00000
    293      13.4518      0.00000
    294      13.4591      0.00000
    295      13.4939      0.00000
    296      13.5629      0.00000
    297      13.5822      0.00000
    298      13.5822      0.00000
    299      13.6228      0.00000
    300      13.6228      0.00000
    301      13.6348      0.00000
    302      13.8717      0.00000
    303      13.8717      0.00000
    304      13.9741      0.00000
    305      13.9741      0.00000
    306      14.0631      0.00000
    307      14.1770      0.00000
    308      14.1770      0.00000
    309      14.5617      0.00000
    310      14.5617      0.00000
    311      14.6424      0.00000
    312      14.7022      0.00000
    313      14.7129      0.00000
    314      14.7129      0.00000
    315      14.7905      0.00000
    316      14.8321      0.00000
    317      14.8411      0.00000
    318      14.8411      0.00000
    319      15.0627      0.00000
    320      15.0704      0.00000
    321      15.0879      0.00000
    322      15.0900      0.00000
    323      15.0991      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6490      1.00000
      2     -51.6483      1.00000
      3     -51.6483      1.00000
      4     -51.6472      1.00000
      5     -51.6472      1.00000
      6     -51.6466      1.00000
      7     -51.6230      1.00000
      8     -51.6227      1.00000
      9     -51.6227      1.00000
     10     -51.6204      1.00000
     11     -51.6204      1.00000
     12     -51.6201      1.00000
     13     -51.6083      1.00000
     14     -51.6045      1.00000
     15     -51.6045      1.00000
     16     -51.6033      1.00000
     17     -51.6005      1.00000
     18     -51.6005      1.00000
     19     -51.5959      1.00000
     20     -51.5959      1.00000
     21     -51.5948      1.00000
     22     -51.5910      1.00000
     23     -51.5909      1.00000
     24     -51.5909      1.00000
     25     -51.5886      1.00000
     26     -51.5880      1.00000
     27     -51.5880      1.00000
     28     -51.5836      1.00000
     29     -51.5836      1.00000
     30     -51.5821      1.00000
     31     -51.5796      1.00000
     32     -51.5794      1.00000
     33     -51.5794      1.00000
     34     -51.5784      1.00000
     35     -51.5784      1.00000
     36     -51.5782      1.00000
     37     -51.5624      1.00000
     38     -51.5624      1.00000
     39     -51.5624      1.00000
     40     -51.5393      1.00000
     41     -51.5387      1.00000
     42     -51.5387      1.00000
     43     -51.5228      1.00000
     44     -51.5210      1.00000
     45     -51.5210      1.00000
     46     -51.5191      1.00000
     47     -51.5191      1.00000
     48     -51.5191      1.00000
     49      -8.7780      1.00000
     50      -7.9418      1.00000
     51      -7.9371      1.00000
     52      -7.9371      1.00000
     53      -7.8564      1.00000
     54      -7.8564      1.00000
     55      -7.7809      1.00000
     56      -7.1815      1.00000
     57      -6.9560      1.00000
     58      -6.9560      1.00000
     59      -6.9384      1.00000
     60      -6.8308      1.00000
     61      -6.8308      1.00000
     62      -6.7899      1.00000
     63      -6.7899      1.00000
     64      -6.7657      1.00000
     65      -6.7312      1.00000
     66      -6.7312      1.00000
     67      -6.6215      1.00000
     68      -6.5056      1.00000
     69      -6.5056      1.00000
     70      -6.4320      1.00000
     71      -6.3296      1.00000
     72      -6.3296      1.00000
     73      -6.2092      1.00000
     74      -6.2092      1.00000
     75      -6.1730      1.00000
     76      -6.1350      1.00000
     77      -6.0705      1.00000
     78      -5.8622      1.00000
     79      -5.8622      1.00000
     80      -5.8061      1.00000
     81      -1.5863      1.00000
     82      -0.8035      1.00000
     83      -0.2664      1.00000
     84      -0.2478      1.00000
     85      -0.2478      1.00000
     86      -0.0143      1.00000
     87      -0.0143      1.00000
     88       0.0852      1.00000
     89       0.1745      1.00000
     90       0.1745      1.00000
     91       0.4440      1.00000
     92       0.4440      1.00000
     93       0.4799      1.00000
     94       0.5524      1.00000
     95       0.5524      1.00000
     96       0.6439      1.00000
     97       0.9848      1.00000
     98       0.9848      1.00000
     99       1.0525      1.00000
    100       1.0525      1.00000
    101       1.0639      1.00000
    102       1.1504      1.00000
    103       1.1717      1.00000
    104       1.1717      1.00000
    105       1.4401      1.00000
    106       1.7593      1.00000
    107       1.7593      1.00000
    108       1.7714      1.00000
    109       1.8667      1.00000
    110       1.8667      1.00000
    111       1.8846      1.00000
    112       1.9194      1.00000
    113       1.9396      1.00000
    114       1.9396      1.00000
    115       1.9426      1.00000
    116       1.9543      1.00000
    117       1.9543      1.00000
    118       1.9892      1.00000
    119       1.9892      1.00000
    120       2.0243      1.00000
    121       2.0424      1.00000
    122       2.0424      1.00000
    123       2.0839      1.00000
    124       2.0839      1.00000
    125       2.0889      1.00000
    126       2.1956      1.00000
    127       2.2292      1.00000
    128       2.2699      1.00000
    129       2.2699      1.00000
    130       2.3635      1.00000
    131       2.3635      1.00000
    132       2.4953      1.00000
    133       2.4953      1.00000
    134       2.5168      1.00000
    135       2.5168      1.00000
    136       2.6046      1.00000
    137       2.8794      1.00000
    138       2.8853      1.00000
    139       2.8853      1.00000
    140       2.9505      1.00000
    141       2.9704      1.00000
    142       2.9704      1.00000
    143       3.0045      1.00000
    144       3.0125      1.00000
    145       3.0125      1.00000
    146       3.0179      1.00000
    147       3.0460      1.00000
    148       3.0460      1.00000
    149       3.0650      1.00000
    150       3.0650      1.00000
    151       3.1174      1.00000
    152       3.2270      1.00000
    153       3.2314      1.00000
    154       3.2314      1.00000
    155       3.4825      1.00000
    156       3.4825      1.00000
    157       3.5785      1.00000
    158       3.6281      1.00000
    159       3.9195      1.00000
    160       3.9395      1.00000
    161       3.9395      1.00000
    162       4.0790      1.00000
    163       4.0790      1.00000
    164       4.1624      1.00000
    165       4.2001      1.00000
    166       4.2171      1.00000
    167       4.2171      1.00000
    168       4.4509      1.00000
    169       4.4541      1.00000
    170       4.4541      1.00000
    171       4.6777      1.00000
    172       4.7412      1.00000
    173       4.7412      1.00000
    174       4.7892      1.00000
    175       4.7892      1.00000
    176       4.8271      1.00000
    177       5.1120      1.00000
    178       5.1120      1.00000
    179       5.1620      1.00000
    180       5.1620      1.00000
    181       5.1757      1.00000
    182       5.3220      1.00000
    183       5.3220      1.00000
    184       5.3347      1.00000
    185       5.3766      1.00000
    186       5.5920      1.00000
    187       5.6071      1.00000
    188       5.6071      1.00000
    189       5.6257      1.00000
    190       5.6257      1.00000
    191       5.6325      1.00000
    192       5.6358      1.00000
    193       5.6414      1.00000
    194       5.6414      1.00000
    195       5.6588      1.00000
    196       5.6619      1.00000
    197       5.6619      1.00000
    198       5.6692      1.00000
    199       5.6692      1.00000
    200       5.6736      1.00000
    201       5.6895      1.00000
    202       5.7086      1.00000
    203       5.7086      1.00000
    204       5.7518      1.00000
    205       5.7518      1.00000
    206       5.7706      1.00000
    207       5.7709      1.00000
    208       5.7873      1.00000
    209       5.7873      1.00000
    210       5.8788      1.00000
    211       5.8788      1.00000
    212       5.9289      1.00000
    213       5.9975      1.00000
    214       5.9975      1.00000
    215       6.0682      1.00000
    216       6.1509      1.00000
    217       6.1509      1.00000
    218       6.1759      1.00000
    219       6.2633      1.00000
    220       6.2633      1.00000
    221       6.2827      1.00000
    222       6.3742      1.00000
    223       6.3742      1.00000
    224       6.3770      1.00000
    225       6.5580      1.18849
    226       6.5980      1.20068
    227       6.5980      1.20803
    228       6.6020      1.18512
    229       6.6233      0.82832
    230       6.6233      0.80371
    231       6.7491      0.45247
    232       6.7491      0.37769
    233       6.8130      0.18978
    234       6.9309      0.02098
    235       6.9309      0.01826
    236       6.9799      0.00038
    237       7.9729      0.00000
    238       7.9729      0.00000
    239       7.9920      0.00000
    240       8.0198      0.00000
    241       8.0198      0.00000
    242       8.0580      0.00000
    243       8.0778      0.00000
    244       8.1075      0.00000
    245       8.1191      0.00000
    246       8.1191      0.00000
    247       8.1737      0.00000
    248       8.1737      0.00000
    249       8.2065      0.00000
    250       8.2065      0.00000
    251       8.2360      0.00000
    252       8.4158      0.00000
    253       8.4158      0.00000
    254       8.4476      0.00000
    255       8.4697      0.00000
    256       8.4697      0.00000
    257       8.9132      0.00000
    258       8.9276      0.00000
    259       9.1689      0.00000
    260       9.1689      0.00000
    261       9.7876      0.00000
    262      10.8477      0.00000
    263      10.9044      0.00000
    264      10.9044      0.00000
    265      10.9928      0.00000
    266      10.9928      0.00000
    267      11.1234      0.00000
    268      11.2611      0.00000
    269      11.2611      0.00000
    270      11.3149      0.00000
    271      11.3889      0.00000
    272      11.3889      0.00000
    273      11.7072      0.00000
    274      11.7072      0.00000
    275      11.7338      0.00000
    276      12.0029      0.00000
    277      12.0849      0.00000
    278      12.0849      0.00000
    279      12.0878      0.00000
    280      12.3910      0.00000
    281      12.4348      0.00000
    282      12.4348      0.00000
    283      12.5100      0.00000
    284      12.6971      0.00000
    285      12.6971      0.00000
    286      12.7269      0.00000
    287      12.8042      0.00000
    288      12.8042      0.00000
    289      12.9135      0.00000
    290      13.0067      0.00000
    291      13.0067      0.00000
    292      13.0331      0.00000
    293      13.0331      0.00000
    294      13.0339      0.00000
    295      13.0624      0.00000
    296      13.0749      0.00000
    297      13.0749      0.00000
    298      13.1218      0.00000
    299      13.1218      0.00000
    300      13.3194      0.00000
    301      13.3194      0.00000
    302      13.3734      0.00000
    303      13.5496      0.00000
    304      13.5496      0.00000
    305      13.6338      0.00000
    306      13.7276      0.00000
    307      13.7786      0.00000
    308      13.7786      0.00000
    309      13.9284      0.00000
    310      13.9284      0.00000
    311      14.7230      0.00000
    312      14.7230      0.00000
    313      14.8291      0.00000
    314      14.8455      0.00000
    315      14.8614      0.00000
    316      14.8632      0.00000
    317      14.8632      0.00000
    318      14.9316      0.00000
    319      14.9316      0.00000
    320      15.0103      0.00000
    321      15.2801      0.00000
    322      15.2864      0.00000
    323      15.3388      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6490      1.00000
      2     -51.6484      1.00000
      3     -51.6483      1.00000
      4     -51.6472      1.00000
      5     -51.6472      1.00000
      6     -51.6466      1.00000
      7     -51.6230      1.00000
      8     -51.6227      1.00000
      9     -51.6227      1.00000
     10     -51.6204      1.00000
     11     -51.6204      1.00000
     12     -51.6201      1.00000
     13     -51.6083      1.00000
     14     -51.6045      1.00000
     15     -51.6045      1.00000
     16     -51.6033      1.00000
     17     -51.6005      1.00000
     18     -51.6005      1.00000
     19     -51.5959      1.00000
     20     -51.5959      1.00000
     21     -51.5948      1.00000
     22     -51.5910      1.00000
     23     -51.5909      1.00000
     24     -51.5909      1.00000
     25     -51.5886      1.00000
     26     -51.5880      1.00000
     27     -51.5880      1.00000
     28     -51.5836      1.00000
     29     -51.5836      1.00000
     30     -51.5821      1.00000
     31     -51.5796      1.00000
     32     -51.5794      1.00000
     33     -51.5793      1.00000
     34     -51.5784      1.00000
     35     -51.5784      1.00000
     36     -51.5782      1.00000
     37     -51.5624      1.00000
     38     -51.5624      1.00000
     39     -51.5624      1.00000
     40     -51.5393      1.00000
     41     -51.5387      1.00000
     42     -51.5387      1.00000
     43     -51.5228      1.00000
     44     -51.5210      1.00000
     45     -51.5210      1.00000
     46     -51.5191      1.00000
     47     -51.5191      1.00000
     48     -51.5191      1.00000
     49      -8.5551      1.00000
     50      -8.5021      1.00000
     51      -7.9104      1.00000
     52      -7.9074      1.00000
     53      -7.8137      1.00000
     54      -7.7898      1.00000
     55      -7.3582      1.00000
     56      -7.2814      1.00000
     57      -7.1903      1.00000
     58      -7.1060      1.00000
     59      -7.0638      1.00000
     60      -6.9729      1.00000
     61      -6.7407      1.00000
     62      -6.7187      1.00000
     63      -6.7084      1.00000
     64      -6.6453      1.00000
     65      -6.6332      1.00000
     66      -6.6244      1.00000
     67      -6.5657      1.00000
     68      -6.4700      1.00000
     69      -6.4484      1.00000
     70      -6.3900      1.00000
     71      -6.3502      1.00000
     72      -6.3228      1.00000
     73      -6.2984      1.00000
     74      -6.2898      1.00000
     75      -6.2487      1.00000
     76      -6.1153      1.00000
     77      -5.9565      1.00000
     78      -5.9313      1.00000
     79      -5.8852      1.00000
     80      -5.8488      1.00000
     81      -1.0623      1.00000
     82      -0.9939      1.00000
     83      -0.5423      1.00000
     84      -0.4135      1.00000
     85      -0.0048      1.00000
     86       0.0543      1.00000
     87       0.1404      1.00000
     88       0.1714      1.00000
     89       0.1950      1.00000
     90       0.2103      1.00000
     91       0.2509      1.00000
     92       0.2616      1.00000
     93       0.3101      1.00000
     94       0.3306      1.00000
     95       0.5170      1.00000
     96       0.5586      1.00000
     97       0.5663      1.00000
     98       0.9718      1.00000
     99       1.1155      1.00000
    100       1.1748      1.00000
    101       1.2470      1.00000
    102       1.2476      1.00000
    103       1.3323      1.00000
    104       1.3648      1.00000
    105       1.3840      1.00000
    106       1.4831      1.00000
    107       1.4859      1.00000
    108       1.4937      1.00000
    109       1.5284      1.00000
    110       1.5356      1.00000
    111       1.7677      1.00000
    112       1.7876      1.00000
    113       1.7959      1.00000
    114       1.7959      1.00000
    115       1.8374      1.00000
    116       1.8494      1.00000
    117       1.8763      1.00000
    118       1.9014      1.00000
    119       1.9075      1.00000
    120       2.1535      1.00000
    121       2.2939      1.00000
    122       2.3188      1.00000
    123       2.3342      1.00000
    124       2.3435      1.00000
    125       2.3755      1.00000
    126       2.4216      1.00000
    127       2.4313      1.00000
    128       2.4612      1.00000
    129       2.5354      1.00000
    130       2.5677      1.00000
    131       2.6048      1.00000
    132       2.6065      1.00000
    133       2.6183      1.00000
    134       2.6243      1.00000
    135       2.6471      1.00000
    136       2.6729      1.00000
    137       2.6841      1.00000
    138       2.7454      1.00000
    139       2.8406      1.00000
    140       2.8465      1.00000
    141       2.9494      1.00000
    142       2.9665      1.00000
    143       2.9831      1.00000
    144       3.0089      1.00000
    145       3.0596      1.00000
    146       3.0849      1.00000
    147       3.1126      1.00000
    148       3.1365      1.00000
    149       3.1656      1.00000
    150       3.1884      1.00000
    151       3.2416      1.00000
    152       3.2611      1.00000
    153       3.4084      1.00000
    154       3.4394      1.00000
    155       3.4522      1.00000
    156       3.4657      1.00000
    157       3.5565      1.00000
    158       3.7577      1.00000
    159       3.8824      1.00000
    160       3.9049      1.00000
    161       3.9199      1.00000
    162       4.0172      1.00000
    163       4.0391      1.00000
    164       4.0521      1.00000
    165       4.1228      1.00000
    166       4.1313      1.00000
    167       4.1411      1.00000
    168       4.1562      1.00000
    169       4.2765      1.00000
    170       4.2913      1.00000
    171       4.2958      1.00000
    172       4.3548      1.00000
    173       4.7604      1.00000
    174       4.7658      1.00000
    175       4.9074      1.00000
    176       4.9144      1.00000
    177       5.1174      1.00000
    178       5.1215      1.00000
    179       5.2771      1.00000
    180       5.3318      1.00000
    181       5.3470      1.00000
    182       5.3626      1.00000
    183       5.3848      1.00000
    184       5.4097      1.00000
    185       5.4482      1.00000
    186       5.4488      1.00000
    187       5.4688      1.00000
    188       5.5209      1.00000
    189       5.5267      1.00000
    190       5.5353      1.00000
    191       5.5895      1.00000
    192       5.5988      1.00000
    193       5.6071      1.00000
    194       5.6129      1.00000
    195       5.6322      1.00000
    196       5.6441      1.00000
    197       5.6538      1.00000
    198       5.6643      1.00000
    199       5.6698      1.00000
    200       5.6761      1.00000
    201       5.6809      1.00000
    202       5.6903      1.00000
    203       5.6967      1.00000
    204       5.7160      1.00000
    205       5.7330      1.00000
    206       5.7475      1.00000
    207       5.7605      1.00000
    208       5.7736      1.00000
    209       5.8092      1.00000
    210       5.8092      1.00000
    211       5.8540      1.00000
    212       5.9394      1.00000
    213       5.9674      1.00000
    214       5.9850      1.00000
    215       5.9878      1.00000
    216       6.0992      1.00000
    217       6.1286      1.00000
    218       6.1363      1.00000
    219       6.1793      1.00000
    220       6.1877      1.00000
    221       6.2425      1.00000
    222       6.2926      1.00000
    223       6.3519      1.00000
    224       6.3690      1.00000
    225       6.7666      1.01477
    226       6.8095      0.89219
    227       6.8216      0.85305
    228       6.9065      0.57863
    229       7.1653      0.04165
    230       7.1736      0.03811
    231       7.1767      0.01860
    232       7.2255      0.00801
    233       7.3026     -0.00317
    234       7.3252     -0.00083
    235       7.3680     -0.00106
    236       7.3685     -0.00003
    237       7.4853      0.00000
    238       7.4901      0.00000
    239       7.5325      0.00000
    240       7.6069      0.00000
    241       7.6355      0.00000
    242       7.6459      0.00000
    243       7.6553      0.00000
    244       7.7365      0.00000
    245       7.9232      0.00000
    246       7.9391      0.00000
    247       7.9532      0.00000
    248       8.0321      0.00000
    249       8.0835      0.00000
    250       8.0878      0.00000
    251       8.1717      0.00000
    252       8.2157      0.00000
    253       8.2359      0.00000
    254       8.2611      0.00000
    255       8.3151      0.00000
    256       8.4229      0.00000
    257       9.5522      0.00000
    258       9.7899      0.00000
    259       9.9667      0.00000
    260      10.0770      0.00000
    261      10.1734      0.00000
    262      10.2522      0.00000
    263      10.3543      0.00000
    264      10.4176      0.00000
    265      10.4516      0.00000
    266      10.6656      0.00000
    267      11.1850      0.00000
    268      11.1940      0.00000
    269      11.2610      0.00000
    270      11.3043      0.00000
    271      11.5133      0.00000
    272      11.5787      0.00000
    273      11.6410      0.00000
    274      11.6458      0.00000
    275      11.7720      0.00000
    276      11.8906      0.00000
    277      11.9443      0.00000
    278      12.0843      0.00000
    279      12.1442      0.00000
    280      12.3905      0.00000
    281      12.4699      0.00000
    282      12.6428      0.00000
    283      12.6529      0.00000
    284      12.7644      0.00000
    285      12.8158      0.00000
    286      12.8322      0.00000
    287      12.8538      0.00000
    288      12.8977      0.00000
    289      12.9088      0.00000
    290      12.9204      0.00000
    291      12.9764      0.00000
    292      13.0238      0.00000
    293      13.0892      0.00000
    294      13.1057      0.00000
    295      13.1711      0.00000
    296      13.2490      0.00000
    297      13.2667      0.00000
    298      13.2843      0.00000
    299      13.3261      0.00000
    300      13.3430      0.00000
    301      13.3479      0.00000
    302      13.4790      0.00000
    303      13.5717      0.00000
    304      13.6295      0.00000
    305      13.6339      0.00000
    306      13.7978      0.00000
    307      13.8191      0.00000
    308      13.9128      0.00000
    309      13.9211      0.00000
    310      13.9283      0.00000
    311      14.0287      0.00000
    312      14.0623      0.00000
    313      14.2309      0.00000
    314      14.2744      0.00000
    315      14.2978      0.00000
    316      14.3509      0.00000
    317      14.3997      0.00000
    318      14.4153      0.00000
    319      14.5231      0.00000
    320      14.6687      0.00000
    321      14.6996      0.00000
    322      14.8936      0.00000
    323      14.9085      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6489      1.00000
      2     -51.6484      1.00000
      3     -51.6483      1.00000
      4     -51.6472      1.00000
      5     -51.6472      1.00000
      6     -51.6466      1.00000
      7     -51.6230      1.00000
      8     -51.6227      1.00000
      9     -51.6227      1.00000
     10     -51.6204      1.00000
     11     -51.6204      1.00000
     12     -51.6201      1.00000
     13     -51.6083      1.00000
     14     -51.6045      1.00000
     15     -51.6045      1.00000
     16     -51.6033      1.00000
     17     -51.6005      1.00000
     18     -51.6005      1.00000
     19     -51.5959      1.00000
     20     -51.5959      1.00000
     21     -51.5948      1.00000
     22     -51.5910      1.00000
     23     -51.5909      1.00000
     24     -51.5909      1.00000
     25     -51.5886      1.00000
     26     -51.5880      1.00000
     27     -51.5880      1.00000
     28     -51.5836      1.00000
     29     -51.5836      1.00000
     30     -51.5821      1.00000
     31     -51.5796      1.00000
     32     -51.5794      1.00000
     33     -51.5793      1.00000
     34     -51.5784      1.00000
     35     -51.5784      1.00000
     36     -51.5782      1.00000
     37     -51.5624      1.00000
     38     -51.5624      1.00000
     39     -51.5624      1.00000
     40     -51.5393      1.00000
     41     -51.5387      1.00000
     42     -51.5387      1.00000
     43     -51.5228      1.00000
     44     -51.5210      1.00000
     45     -51.5210      1.00000
     46     -51.5191      1.00000
     47     -51.5191      1.00000
     48     -51.5191      1.00000
     49      -8.3438      1.00000
     50      -8.3287      1.00000
     51      -8.3276      1.00000
     52      -8.2606      1.00000
     53      -7.5699      1.00000
     54      -7.5346      1.00000
     55      -7.5218      1.00000
     56      -7.4319      1.00000
     57      -7.1165      1.00000
     58      -7.1056      1.00000
     59      -7.0758      1.00000
     60      -6.9021      1.00000
     61      -6.6704      1.00000
     62      -6.6669      1.00000
     63      -6.6160      1.00000
     64      -6.6097      1.00000
     65      -6.6026      1.00000
     66      -6.5715      1.00000
     67      -6.5333      1.00000
     68      -6.5330      1.00000
     69      -6.4563      1.00000
     70      -6.4242      1.00000
     71      -6.4090      1.00000
     72      -6.3642      1.00000
     73      -6.3441      1.00000
     74      -6.2733      1.00000
     75      -6.2552      1.00000
     76      -6.1179      1.00000
     77      -5.9646      1.00000
     78      -5.9418      1.00000
     79      -5.9019      1.00000
     80      -5.8624      1.00000
     81      -0.7875      1.00000
     82      -0.7443      1.00000
     83      -0.6712      1.00000
     84      -0.5670      1.00000
     85      -0.3313      1.00000
     86      -0.2928      1.00000
     87      -0.2297      1.00000
     88       0.2481      1.00000
     89       0.3183      1.00000
     90       0.3334      1.00000
     91       0.3484      1.00000
     92       0.4392      1.00000
     93       0.6386      1.00000
     94       0.6761      1.00000
     95       0.6836      1.00000
     96       0.7338      1.00000
     97       0.8280      1.00000
     98       0.9208      1.00000
     99       0.9302      1.00000
    100       0.9887      1.00000
    101       1.1428      1.00000
    102       1.1576      1.00000
    103       1.1612      1.00000
    104       1.1723      1.00000
    105       1.2124      1.00000
    106       1.2251      1.00000
    107       1.2731      1.00000
    108       1.2860      1.00000
    109       1.3218      1.00000
    110       1.3408      1.00000
    111       1.4145      1.00000
    112       1.5889      1.00000
    113       1.9239      1.00000
    114       1.9591      1.00000
    115       1.9812      1.00000
    116       1.9888      1.00000
    117       2.0089      1.00000
    118       2.0147      1.00000
    119       2.0543      1.00000
    120       2.1444      1.00000
    121       2.2877      1.00000
    122       2.2964      1.00000
    123       2.3335      1.00000
    124       2.4809      1.00000
    125       2.5013      1.00000
    126       2.5385      1.00000
    127       2.5512      1.00000
    128       2.5736      1.00000
    129       2.6214      1.00000
    130       2.6484      1.00000
    131       2.6802      1.00000
    132       2.7171      1.00000
    133       2.7221      1.00000
    134       2.7352      1.00000
    135       2.7395      1.00000
    136       2.7417      1.00000
    137       2.7757      1.00000
    138       2.7831      1.00000
    139       2.7842      1.00000
    140       2.7865      1.00000
    141       2.8156      1.00000
    142       2.8548      1.00000
    143       2.8876      1.00000
    144       2.9094      1.00000
    145       2.9469      1.00000
    146       3.0209      1.00000
    147       3.0537      1.00000
    148       3.0574      1.00000
    149       3.0903      1.00000
    150       3.1067      1.00000
    151       3.2203      1.00000
    152       3.2239      1.00000
    153       3.2980      1.00000
    154       3.4170      1.00000
    155       3.4249      1.00000
    156       3.6942      1.00000
    157       3.7439      1.00000
    158       3.8231      1.00000
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    160       3.8893      1.00000
    161       3.9254      1.00000
    162       4.0426      1.00000
    163       4.0663      1.00000
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    165       4.1293      1.00000
    166       4.1729      1.00000
    167       4.1810      1.00000
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    169       4.2893      1.00000
    170       4.2990      1.00000
    171       4.3687      1.00000
    172       4.3862      1.00000
    173       4.8525      1.00000
    174       4.8837      1.00000
    175       4.9079      1.00000
    176       4.9215      1.00000
    177       5.2119      1.00000
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    180       5.2516      1.00000
    181       5.2828      1.00000
    182       5.3225      1.00000
    183       5.3434      1.00000
    184       5.4072      1.00000
    185       5.4242      1.00000
    186       5.4705      1.00000
    187       5.4709      1.00000
    188       5.4852      1.00000
    189       5.5681      1.00000
    190       5.5714      1.00000
    191       5.5866      1.00000
    192       5.6065      1.00000
    193       5.6103      1.00000
    194       5.6171      1.00000
    195       5.6481      1.00000
    196       5.6500      1.00000
    197       5.6580      1.00000
    198       5.6629      1.00000
    199       5.6657      1.00000
    200       5.6754      1.00000
    201       5.6786      1.00000
    202       5.6871      1.00000
    203       5.6988      1.00000
    204       5.6993      1.00000
    205       5.7021      1.00000
    206       5.7219      1.00000
    207       5.7273      1.00000
    208       5.7360      1.00000
    209       5.7727      1.00000
    210       5.8737      1.00000
    211       5.9044      1.00000
    212       5.9187      1.00000
    213       5.9286      1.00000
    214       5.9388      1.00000
    215       5.9399      1.00000
    216       5.9832      1.00000
    217       6.0099      1.00000
    218       6.0100      1.00000
    219       6.0251      1.00000
    220       6.0433      1.00000
    221       6.2123      1.00000
    222       6.2226      1.00000
    223       6.2626      1.00000
    224       6.3790      1.00000
    225       7.1459      0.23946
    226       7.1868      0.10499
    227       7.2001      0.07184
    228       7.2131     -0.01006
    229       7.2605     -0.00322
    230       7.2734     -0.00541
    231       7.3878     -0.02832
    232       7.3928     -0.01919
    233       7.4278     -0.01155
    234       7.4917     -0.00268
    235       7.5013     -0.00213
    236       7.5151     -0.00007
    237       7.5920      0.00000
    238       7.5986      0.00000
    239       7.6144      0.00000
    240       7.6375      0.00000
    241       7.6686      0.00000
    242       7.6837      0.00000
    243       7.6995      0.00000
    244       7.7091      0.00000
    245       7.7134      0.00000
    246       7.7249      0.00000
    247       7.7362      0.00000
    248       7.7580      0.00000
    249       7.7998      0.00000
    250       7.8570      0.00000
    251       7.8765      0.00000
    252       8.0109      0.00000
    253       8.0884      0.00000
    254       8.0961      0.00000
    255       8.2422      0.00000
    256       8.2767      0.00000
    257       9.9982      0.00000
    258      10.0461      0.00000
    259      10.0800      0.00000
    260      10.1656      0.00000
    261      10.2503      0.00000
    262      10.3171      0.00000
    263      10.4080      0.00000
    264      10.5258      0.00000
    265      10.6184      0.00000
    266      10.6818      0.00000
    267      10.7236      0.00000
    268      10.8398      0.00000
    269      10.8786      0.00000
    270      10.9608      0.00000
    271      11.1081      0.00000
    272      11.1265      0.00000
    273      11.1418      0.00000
    274      11.3394      0.00000
    275      11.4478      0.00000
    276      11.7715      0.00000
    277      11.9579      0.00000
    278      12.0798      0.00000
    279      12.1828      0.00000
    280      12.1958      0.00000
    281      12.3124      0.00000
    282      12.4275      0.00000
    283      12.5530      0.00000
    284      12.6000      0.00000
    285      12.8127      0.00000
    286      12.8401      0.00000
    287      12.8458      0.00000
    288      12.8789      0.00000
    289      12.9087      0.00000
    290      12.9725      0.00000
    291      12.9938      0.00000
    292      13.0194      0.00000
    293      13.1524      0.00000
    294      13.1827      0.00000
    295      13.3068      0.00000
    296      13.3095      0.00000
    297      13.3497      0.00000
    298      13.3970      0.00000
    299      13.3983      0.00000
    300      13.4525      0.00000
    301      13.4592      0.00000
    302      13.4846      0.00000
    303      13.4873      0.00000
    304      13.5938      0.00000
    305      13.6589      0.00000
    306      13.7008      0.00000
    307      13.7704      0.00000
    308      13.8110      0.00000
    309      13.8280      0.00000
    310      13.8405      0.00000
    311      13.9391      0.00000
    312      14.0476      0.00000
    313      14.2787      0.00000
    314      14.3461      0.00000
    315      14.4012      0.00000
    316      14.5443      0.00000
    317      14.5893      0.00000
    318      14.6241      0.00000
    319      14.8784      0.00000
    320      14.9002      0.00000
    321      15.0129      0.00000
    322      15.0451      0.00000
    323      15.1156      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6489      1.00000
      2     -51.6484      1.00000
      3     -51.6484      1.00000
      4     -51.6472      1.00000
      5     -51.6472      1.00000
      6     -51.6467      1.00000
      7     -51.6230      1.00000
      8     -51.6227      1.00000
      9     -51.6227      1.00000
     10     -51.6204      1.00000
     11     -51.6204      1.00000
     12     -51.6201      1.00000
     13     -51.6083      1.00000
     14     -51.6045      1.00000
     15     -51.6045      1.00000
     16     -51.6033      1.00000
     17     -51.6005      1.00000
     18     -51.6005      1.00000
     19     -51.5959      1.00000
     20     -51.5959      1.00000
     21     -51.5948      1.00000
     22     -51.5911      1.00000
     23     -51.5909      1.00000
     24     -51.5909      1.00000
     25     -51.5886      1.00000
     26     -51.5880      1.00000
     27     -51.5880      1.00000
     28     -51.5836      1.00000
     29     -51.5836      1.00000
     30     -51.5821      1.00000
     31     -51.5796      1.00000
     32     -51.5793      1.00000
     33     -51.5793      1.00000
     34     -51.5784      1.00000
     35     -51.5784      1.00000
     36     -51.5782      1.00000
     37     -51.5624      1.00000
     38     -51.5624      1.00000
     39     -51.5624      1.00000
     40     -51.5393      1.00000
     41     -51.5387      1.00000
     42     -51.5387      1.00000
     43     -51.5228      1.00000
     44     -51.5210      1.00000
     45     -51.5210      1.00000
     46     -51.5191      1.00000
     47     -51.5191      1.00000
     48     -51.5191      1.00000
     49      -8.2560      1.00000
     50      -8.2560      1.00000
     51      -8.2545      1.00000
     52      -8.2448      1.00000
     53      -7.8101      1.00000
     54      -7.7769      1.00000
     55      -7.7769      1.00000
     56      -7.5396      1.00000
     57      -6.8452      1.00000
     58      -6.8452      1.00000
     59      -6.8065      1.00000
     60      -6.7792      1.00000
     61      -6.6269      1.00000
     62      -6.6269      1.00000
     63      -6.5964      1.00000
     64      -6.5945      1.00000
     65      -6.5945      1.00000
     66      -6.5461      1.00000
     67      -6.5461      1.00000
     68      -6.5386      1.00000
     69      -6.4865      1.00000
     70      -6.4865      1.00000
     71      -6.4143      1.00000
     72      -6.4143      1.00000
     73      -6.3598      1.00000
     74      -6.3598      1.00000
     75      -6.3410      1.00000
     76      -6.1692      1.00000
     77      -5.9613      1.00000
     78      -5.9613      1.00000
     79      -5.9186      1.00000
     80      -5.9047      1.00000
     81      -0.7109      1.00000
     82      -0.6525      1.00000
     83      -0.6525      1.00000
     84      -0.4688      1.00000
     85      -0.4000      1.00000
     86      -0.4000      1.00000
     87      -0.3754      1.00000
     88       0.3784      1.00000
     89       0.4246      1.00000
     90       0.4246      1.00000
     91       0.4623      1.00000
     92       0.4974      1.00000
     93       0.4974      1.00000
     94       0.5287      1.00000
     95       0.5540      1.00000
     96       0.5540      1.00000
     97       0.9563      1.00000
     98       0.9563      1.00000
     99       0.9667      1.00000
    100       0.9830      1.00000
    101       0.9830      1.00000
    102       0.9868      1.00000
    103       1.0467      1.00000
    104       1.0467      1.00000
    105       1.1877      1.00000
    106       1.1877      1.00000
    107       1.2913      1.00000
    108       1.4327      1.00000
    109       1.6841      1.00000
    110       1.6841      1.00000
    111       1.7640      1.00000
    112       1.8440      1.00000
    113       1.9025      1.00000
    114       1.9100      1.00000
    115       1.9100      1.00000
    116       1.9518      1.00000
    117       1.9518      1.00000
    118       1.9907      1.00000
    119       1.9907      1.00000
    120       2.0211      1.00000
    121       2.3447      1.00000
    122       2.3508      1.00000
    123       2.3508      1.00000
    124       2.4317      1.00000
    125       2.4499      1.00000
    126       2.4499      1.00000
    127       2.5091      1.00000
    128       2.5312      1.00000
    129       2.5312      1.00000
    130       2.5558      1.00000
    131       2.5830      1.00000
    132       2.5830      1.00000
    133       2.5871      1.00000
    134       2.5871      1.00000
    135       2.6402      1.00000
    136       2.6480      1.00000
    137       2.6480      1.00000
    138       2.6682      1.00000
    139       2.6771      1.00000
    140       2.6771      1.00000
    141       2.7984      1.00000
    142       2.8783      1.00000
    143       2.8825      1.00000
    144       2.8825      1.00000
    145       2.9586      1.00000
    146       2.9586      1.00000
    147       3.0084      1.00000
    148       3.0084      1.00000
    149       3.0195      1.00000
    150       3.0561      1.00000
    151       3.0561      1.00000
    152       3.0602      1.00000
    153       3.4234      1.00000
    154       3.4234      1.00000
    155       3.5210      1.00000
    156       3.5673      1.00000
    157       3.7377      1.00000
    158       3.7377      1.00000
    159       3.7904      1.00000
    160       3.8116      1.00000
    161       3.8116      1.00000
    162       4.0753      1.00000
    163       4.0753      1.00000
    164       4.1648      1.00000
    165       4.4702      1.00000
    166       4.5855      1.00000
    167       4.5911      1.00000
    168       4.5911      1.00000
    169       4.8421      1.00000
    170       4.8558      1.00000
    171       4.8558      1.00000
    172       4.9015      1.00000
    173       4.9015      1.00000
    174       4.9713      1.00000
    175       4.9713      1.00000
    176       4.9996      1.00000
    177       5.1720      1.00000
    178       5.1720      1.00000
    179       5.1999      1.00000
    180       5.2124      1.00000
    181       5.2124      1.00000
    182       5.2218      1.00000
    183       5.2218      1.00000
    184       5.2262      1.00000
    185       5.3364      1.00000
    186       5.3364      1.00000
    187       5.3576      1.00000
    188       5.4116      1.00000
    189       5.5370      1.00000
    190       5.5370      1.00000
    191       5.5631      1.00000
    192       5.5768      1.00000
    193       5.5768      1.00000
    194       5.5819      1.00000
    195       5.6120      1.00000
    196       5.6312      1.00000
    197       5.6312      1.00000
    198       5.6440      1.00000
    199       5.6440      1.00000
    200       5.6537      1.00000
    201       5.6545      1.00000
    202       5.6576      1.00000
    203       5.6687      1.00000
    204       5.6687      1.00000
    205       5.7599      1.00000
    206       5.7599      1.00000
    207       5.7793      1.00000
    208       5.7830      1.00000
    209       5.7830      1.00000
    210       5.9065      1.00000
    211       5.9065      1.00000
    212       5.9108      1.00000
    213       5.9194      1.00000
    214       5.9385      1.00000
    215       5.9385      1.00000
    216       5.9431      1.00000
    217       5.9671      1.00000
    218       5.9671      1.00000
    219       6.0359      1.00000
    220       6.0359      1.00000
    221       6.0504      1.00000
    222       6.0504      1.00000
    223       6.0650      1.00000
    224       6.0934      1.00000
    225       7.0828      0.30366
    226       7.1274      0.16095
    227       7.1274      0.15213
    228       7.3426     -0.08769
    229       7.3449     -0.02963
    230       7.3449     -0.02696
    231       7.3706     -0.02488
    232       7.4640     -0.02976
    233       7.4640     -0.01634
    234       7.4793     -0.00278
    235       7.4793     -0.00227
    236       7.5180     -0.00007
    237       7.5445      0.00000
    238       7.5445      0.00000
    239       7.5612      0.00000
    240       7.6038      0.00000
    241       7.6038      0.00000
    242       7.7463      0.00000
    243       7.7463      0.00000
    244       7.7619      0.00000
    245       7.8517      0.00000
    246       7.9323      0.00000
    247       7.9323      0.00000
    248       7.9394      0.00000
    249       8.1416      0.00000
    250       8.1416      0.00000
    251       8.1445      0.00000
    252       8.1492      0.00000
    253       8.1492      0.00000
    254       8.3193      0.00000
    255       8.3615      0.00000
    256       8.3615      0.00000
    257       9.4786      0.00000
    258       9.5657      0.00000
    259       9.5657      0.00000
    260       9.6114      0.00000
    261      10.1576      0.00000
    262      10.2373      0.00000
    263      10.2373      0.00000
    264      10.2913      0.00000
    265      10.3160      0.00000
    266      10.3160      0.00000
    267      10.5087      0.00000
    268      10.5087      0.00000
    269      10.5305      0.00000
    270      10.9407      0.00000
    271      10.9407      0.00000
    272      11.0694      0.00000
    273      11.5173      0.00000
    274      11.6077      0.00000
    275      11.6077      0.00000
    276      11.7010      0.00000
    277      11.7010      0.00000
    278      11.7312      0.00000
    279      11.8048      0.00000
    280      11.9314      0.00000
    281      11.9314      0.00000
    282      11.9737      0.00000
    283      12.0149      0.00000
    284      12.0149      0.00000
    285      12.2399      0.00000
    286      12.4181      0.00000
    287      12.4181      0.00000
    288      12.4583      0.00000
    289      12.7526      0.00000
    290      12.8459      0.00000
    291      12.8459      0.00000
    292      13.4536      0.00000
    293      13.4536      0.00000
    294      13.4602      0.00000
    295      13.4972      0.00000
    296      13.5664      0.00000
    297      13.5841      0.00000
    298      13.5841      0.00000
    299      13.6237      0.00000
    300      13.6237      0.00000
    301      13.6350      0.00000
    302      13.8724      0.00000
    303      13.8724      0.00000
    304      13.9802      0.00000
    305      13.9802      0.00000
    306      14.0670      0.00000
    307      14.1773      0.00000
    308      14.1773      0.00000
    309      14.5634      0.00000
    310      14.5634      0.00000
    311      14.6434      0.00000
    312      14.7045      0.00000
    313      14.7144      0.00000
    314      14.7144      0.00000
    315      14.7932      0.00000
    316      14.8331      0.00000
    317      14.8437      0.00000
    318      14.8437      0.00000
    319      15.0649      0.00000
    320      15.0686      0.00000
    321      15.0911      0.00000
    322      15.0944      0.00000
    323      15.0994      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.503  14.495   0.000   0.000   0.000   0.000   0.000   0.000
 14.495  24.710   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.983  -0.000   0.000   5.731  -0.000   0.000
  0.000   0.000  -0.000   1.983   0.000  -0.000   5.731   0.000
  0.000   0.000   0.000   0.000   1.983   0.000   0.000   5.731
  0.000   0.000   5.731  -0.000   0.000  16.469  -0.000   0.000
  0.000   0.000  -0.000   5.731   0.000  -0.000  16.469   0.000
  0.000   0.000   0.000   0.000   5.731   0.000   0.000  16.469
 pseudopotential strength for first ion, spin component:           2
  8.503  14.495   0.000   0.000   0.000   0.000   0.000   0.000
 14.495  24.709   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.983  -0.000   0.000   5.731  -0.000   0.000
  0.000   0.000  -0.000   1.983   0.000  -0.000   5.731   0.000
  0.000   0.000   0.000   0.000   1.983   0.000   0.000   5.731
  0.000   0.000   5.731  -0.000   0.000  16.468  -0.000   0.000
  0.000   0.000  -0.000   5.731   0.000  -0.000  16.468   0.000
  0.000   0.000   0.000   0.000   5.731   0.000   0.000  16.468
 total augmentation occupancy for first ion, spin component:           1
  3.673  -1.023  -0.001  -0.001  -0.001   0.000   0.000   0.000
 -1.023   0.340   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.001   0.000   1.213   0.001  -0.003  -0.086   0.000   0.000
 -0.001   0.000   0.001   1.213  -0.003   0.000  -0.086   0.000
 -0.001   0.000  -0.003  -0.003   1.225   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
  0.004  -0.001  -0.001  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.001  -0.001  -0.001   0.000  -0.000  -0.000  -0.000
 -0.001  -0.001   0.002  -0.000  -0.002  -0.000  -0.000   0.000
 -0.001  -0.001  -0.000   0.002  -0.002  -0.000  -0.000   0.000
  0.000   0.000  -0.002  -0.002   0.001   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.387   0.361   0.000   0.748
    2        0.387   0.362   0.000   0.748
    3        0.386   0.359   0.000   0.745
    4        0.386   0.361   0.000   0.747
    5        0.386   0.362   0.000   0.748
    6        0.386   0.362   0.000   0.748
    7        0.399   0.377   0.000   0.775
    8        0.418   6.520   7.389  14.328
    9        0.418   6.519   7.393  14.330
   10        0.414   6.515   7.408  14.337
   11        0.412   6.511   7.428  14.351
   12        0.417   6.512   7.404  14.334
   13        0.419   6.519   7.385  14.323
   14        0.417   6.519   7.462  14.398
   15        0.417   6.518   7.466  14.402
   16        0.414   6.514   7.415  14.344
   17        0.417   6.519   7.469  14.406
   18        0.418   6.520   7.382  14.320
   19        0.417   6.513   7.405  14.335
   20        0.419   6.519   7.387  14.325
   21        0.418   6.520   7.402  14.341
   22        0.414   6.514   7.439  14.366
   23        0.416   6.512   7.456  14.384
   24        1.327   2.411   0.000   3.738
   25        1.327   2.386   0.000   3.713
   26        1.341   2.324   0.000   3.665
   27        1.327   2.380   0.000   3.707
   28        1.327   2.412   0.000   3.739
   29        1.328   2.384   0.000   3.712
   30        1.328   2.412   0.000   3.740
   31        1.360   2.294   0.000   3.654
   32        1.328   2.388   0.000   3.716
   33        1.327   2.385   0.000   3.712
   34        1.328   2.386   0.000   3.715
   35        1.327   2.388   0.000   3.715
   36        1.329   2.377   0.000   3.707
   37        1.360   2.295   0.000   3.655
   38        1.330   2.388   0.000   3.718
   39        1.327   2.380   0.000   3.707
   40        1.329   2.378   0.000   3.708
   41        1.326   2.389   0.000   3.715
   42        1.328   2.386   0.000   3.715
   43        1.360   2.296   0.000   3.656
   44        1.329   2.386   0.000   3.714
   45        1.327   2.379   0.000   3.706
   46        1.329   2.388   0.000   3.718
   47        1.327   2.384   0.000   3.711
   48        1.329   2.389   0.000   3.718
   49        1.329   2.386   0.000   3.715
   50        1.329   2.379   0.000   3.708
   51        1.328   2.386   0.000   3.714
   52        1.359   2.292   0.000   3.651
   53        1.328   2.383   0.000   3.711
   54        1.327   2.386   0.000   3.713
   55        1.327   2.386   0.000   3.713
--------------------------------------------------
tot         52.017 182.775 118.691 353.482
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.000   0.001
    2        0.001   0.000   0.000   0.001
    3        0.000   0.000   0.000   0.001
    4        0.001   0.000   0.000   0.001
    5        0.001   0.001   0.000   0.001
    6        0.000   0.000   0.000   0.001
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.014  -0.014
    9       -0.000   0.000   0.012   0.012
   10       -0.000  -0.000   0.002   0.002
   11        0.000   0.001   0.092   0.093
   12        0.000   0.000   0.045   0.045
   13       -0.000   0.000   0.021   0.021
   14       -0.000  -0.000  -0.015  -0.015
   15       -0.000   0.000   0.014   0.014
   16       -0.000  -0.000  -0.006  -0.006
   17       -0.000  -0.000  -0.014  -0.014
   18       -0.000  -0.000  -0.017  -0.017
   19        0.000   0.000   0.037   0.038
   20       -0.000  -0.000  -0.015  -0.016
   21       -0.000  -0.000  -0.012  -0.012
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000   0.042   0.042
   24       -0.000  -0.000   0.000  -0.000
   25        0.001  -0.001   0.000   0.000
   26       -0.001  -0.000   0.000  -0.001
   27        0.001  -0.001   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.001
   29        0.001  -0.000   0.000   0.001
   30       -0.000  -0.000   0.000  -0.001
   31        0.000  -0.001   0.000  -0.001
   32        0.001  -0.000   0.000   0.001
   33        0.000  -0.000   0.000  -0.000
   34        0.001  -0.001   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.001  -0.001   0.000  -0.000
   37        0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.001   0.000  -0.000
   40        0.001  -0.000   0.000   0.001
   41       -0.000   0.000   0.000  -0.000
   42        0.001  -0.000   0.000   0.001
   43        0.000  -0.001   0.000  -0.001
   44       -0.000   0.000   0.000  -0.000
   45        0.001  -0.000   0.000   0.000
   46        0.001  -0.000   0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48        0.001  -0.000   0.000   0.000
   49       -0.000   0.000   0.000  -0.000
   50        0.001  -0.000   0.000   0.000
   51        0.000  -0.001   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   0.001
   55        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.013  -0.008   0.171   0.176
 
    CHARGE:  cpu time    0.6883: real time    0.6927
    FORLOC:  cpu time    0.0553: real time    0.0555
    FORNL :  cpu time    3.9850: real time    4.0129
    STRESS:  cpu time   11.8719: real time   11.9556
    FORCOR:  cpu time    0.3360: real time    0.3379
    FORHAR:  cpu time    0.0840: real time    0.0845
    MIXING:  cpu time    0.0152: real time    0.0153
    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   -9876.61856 -9876.61856 -9876.61856    48.68257   -48.68257    48.68257
  Hartree  7600.48644  7600.48644  7600.48644    22.72890   -22.72890    22.72890
  E(xc)   -2320.51804 -2320.51804 -2320.51804    -0.07503     0.07503    -0.07503
  Local   -5105.06281 -5105.06281 -5105.06281   -69.85796    69.85796   -69.85796
  n-local  1922.77684  1926.82141  1931.68288     2.20939    -2.05813     2.16642
  augment  1768.78483  1768.78483  1768.78483     0.09809    -0.09809     0.09809
  Kinetic  4719.53130  4741.73112  4748.49779    -2.50612     2.91373    -2.66180
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.65943     0.65943     0.65943     1.02734    -1.02734     1.02734
  in kB       1.19315     1.19315     1.19315     1.85884    -1.85884     1.85884
  external pressure =        1.19 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
 -----------------------------------------------------------------------------------------------
   -.629E+00 -.250E+00 -.250E+00   0.589E+00 0.217E+00 0.217E+00   0.339E-01 0.212E-01 0.212E-01   -.144E-03 -.131E-03 -.131E-03
   0.261E+01 0.245E+01 0.245E+01   -.280E+01 -.266E+01 -.266E+01   0.202E+00 0.228E+00 0.228E+00   0.314E-04 0.504E-04 0.504E-04
   0.250E+00 -.250E+00 0.629E+00   -.217E+00 0.217E+00 -.589E+00   -.212E-01 0.212E-01 -.339E-01   0.131E-03 -.131E-03 0.144E-03
   0.250E+00 0.629E+00 -.250E+00   -.217E+00 -.589E+00 0.217E+00   -.212E-01 -.339E-01 0.212E-01   0.131E-03 0.144E-03 -.131E-03
   -.245E+01 -.261E+01 0.245E+01   0.266E+01 0.280E+01 -.266E+01   -.228E+00 -.202E+00 0.228E+00   -.504E-04 -.314E-04 0.504E-04
   -.245E+01 0.245E+01 -.261E+01   0.266E+01 -.266E+01 0.280E+01   -.228E+00 0.228E+00 -.202E+00   -.504E-04 0.504E-04 -.314E-04
   -.110E+02 0.110E+02 0.110E+02   0.105E+02 -.105E+02 -.105E+02   0.141E+01 -.141E+01 -.141E+01   -.419E-04 0.419E-04 0.419E-04
   0.409E+02 0.238E+02 0.372E+02   -.411E+02 -.214E+02 -.371E+02   0.200E+00 -.236E+01 -.332E-01   -.408E-03 -.404E-03 -.727E-04
   -.411E+02 -.201E+02 0.411E+02   0.413E+02 0.176E+02 -.413E+02   -.200E+00 0.248E+01 0.200E+00   -.908E-03 0.246E-05 0.908E-03
   -.223E+01 0.223E+01 -.909E+01   0.245E+01 -.245E+01 0.106E+02   -.143E+00 0.143E+00 -.131E+01   0.893E-03 -.893E-03 -.651E-03
   0.427E+01 -.427E+01 -.427E+01   -.445E+01 0.445E+01 0.445E+01   0.154E+00 -.154E+00 -.154E+00   0.414E-03 -.414E-03 -.414E-03
   0.393E+02 -.393E+02 -.233E+02   -.395E+02 0.395E+02 0.201E+02   0.197E+00 -.197E+00 0.318E+01   -.474E-03 0.474E-03 0.118E-03
   -.411E+02 0.411E+02 -.201E+02   0.413E+02 -.413E+02 0.176E+02   -.200E+00 0.200E+00 0.248E+01   -.908E-03 0.908E-03 0.246E-05
   -.238E+02 -.409E+02 0.372E+02   0.214E+02 0.411E+02 -.371E+02   0.236E+01 -.200E+00 -.332E-01   0.404E-03 0.408E-03 -.727E-04
   0.201E+02 0.411E+02 0.411E+02   -.176E+02 -.413E+02 -.413E+02   -.248E+01 0.200E+00 0.200E+00   -.246E-05 0.908E-03 0.908E-03
   -.223E+01 -.909E+01 0.223E+01   0.245E+01 0.106E+02 -.245E+01   -.143E+00 -.131E+01 0.143E+00   0.893E-03 -.651E-03 -.893E-03
   -.238E+02 0.372E+02 -.409E+02   0.214E+02 -.371E+02 0.411E+02   0.236E+01 -.332E-01 -.200E+00   0.404E-03 -.727E-04 0.408E-03
   0.409E+02 0.372E+02 0.238E+02   -.411E+02 -.371E+02 -.214E+02   0.200E+00 -.332E-01 -.236E+01   -.408E-03 -.727E-04 -.404E-03
   0.393E+02 -.233E+02 -.393E+02   -.395E+02 0.201E+02 0.395E+02   0.197E+00 0.318E+01 -.197E+00   -.474E-03 0.118E-03 0.474E-03
   -.372E+02 -.409E+02 0.238E+02   0.371E+02 0.411E+02 -.214E+02   0.332E-01 -.200E+00 -.236E+01   0.727E-04 0.408E-03 -.404E-03
   -.372E+02 0.238E+02 -.409E+02   0.371E+02 -.214E+02 0.411E+02   0.332E-01 -.236E+01 -.200E+00   0.727E-04 -.404E-03 0.408E-03
   0.909E+01 0.223E+01 0.223E+01   -.106E+02 -.245E+01 -.245E+01   0.131E+01 0.143E+00 0.143E+00   0.651E-03 -.893E-03 -.893E-03
   0.233E+02 -.393E+02 -.393E+02   -.201E+02 0.395E+02 0.395E+02   -.318E+01 -.197E+00 -.197E+00   -.118E-03 0.474E-03 0.474E-03
   -.177E+03 -.179E+03 0.177E+03   0.177E+03 0.178E+03 -.177E+03   -.734E+00 0.138E+00 0.734E+00   -.301E-03 -.118E-03 0.301E-03
   0.190E+03 -.190E+03 0.198E+03   -.190E+03 0.190E+03 -.197E+03   0.973E-01 -.973E-01 -.298E+00   -.712E-05 0.712E-05 0.730E-03
   0.198E+03 -.198E+03 -.198E+03   -.199E+03 0.199E+03 0.199E+03   0.415E+00 -.415E+00 -.415E+00   0.104E-03 -.104E-03 -.104E-03
   -.198E+03 -.190E+03 -.190E+03   0.197E+03 0.190E+03 0.190E+03   0.298E+00 -.973E-01 -.973E-01   -.730E-03 0.712E-05 0.712E-05
   -.177E+03 0.177E+03 -.179E+03   0.177E+03 -.177E+03 0.178E+03   -.734E+00 0.734E+00 0.138E+00   -.301E-03 0.301E-03 -.118E-03
   0.190E+03 0.198E+03 -.190E+03   -.190E+03 -.197E+03 0.190E+03   0.973E-01 -.298E+00 -.973E-01   -.712E-05 0.730E-03 0.712E-05
   0.179E+03 0.177E+03 0.177E+03   -.178E+03 -.177E+03 -.177E+03   -.138E+00 0.734E+00 0.734E+00   0.118E-03 0.301E-03 0.301E-03
   -.222E+03 0.222E+03 0.222E+03   0.225E+03 -.225E+03 -.225E+03   -.340E+01 0.340E+01 0.340E+01   -.200E-03 0.200E-03 0.200E-03
   -.176E+03 -.176E+03 0.188E+03   0.176E+03 0.176E+03 -.188E+03   -.626E-01 -.373E-01 -.414E+00   -.966E-04 0.114E-03 0.143E-03
   -.190E+03 -.192E+03 -.196E+03   0.190E+03 0.192E+03 0.196E+03   -.598E-01 -.181E+00 0.241E+00   0.130E-03 -.369E-03 0.412E-03
   -.176E+03 0.188E+03 -.176E+03   0.176E+03 -.188E+03 0.176E+03   -.626E-01 -.414E+00 -.373E-01   -.966E-04 0.143E-03 0.114E-03
   -.191E+03 0.197E+03 0.191E+03   0.191E+03 -.197E+03 -.191E+03   -.102E+00 -.431E+00 0.102E+00   -.493E-04 -.719E-04 0.493E-04
   0.191E+03 0.190E+03 0.190E+03   -.191E+03 -.190E+03 -.190E+03   -.144E+00 -.176E-01 -.176E-01   0.865E-03 -.387E-03 -.387E-03
   0.222E+03 0.219E+03 -.222E+03   -.226E+03 -.222E+03 0.226E+03   0.334E+01 0.335E+01 -.334E+01   0.871E-04 0.747E-04 -.871E-04
   0.188E+03 -.176E+03 -.176E+03   -.187E+03 0.176E+03 0.176E+03   -.448E+00 -.445E-01 -.445E-01   0.189E-03 -.620E-04 -.620E-04
   0.196E+03 -.192E+03 0.190E+03   -.196E+03 0.192E+03 -.190E+03   -.241E+00 -.181E+00 0.598E-01   -.412E-03 -.369E-03 -.130E-03
   -.190E+03 -.191E+03 0.190E+03   0.190E+03 0.191E+03 -.190E+03   0.176E-01 0.144E+00 -.176E-01   0.387E-03 -.865E-03 -.387E-03
   -.191E+03 0.191E+03 0.197E+03   0.191E+03 -.191E+03 -.197E+03   -.102E+00 0.102E+00 -.431E+00   -.493E-04 0.493E-04 -.719E-04
   0.176E+03 0.176E+03 0.188E+03   -.176E+03 -.176E+03 -.188E+03   0.373E-01 0.626E-01 -.414E+00   -.114E-03 0.966E-04 0.143E-03
   0.222E+03 -.222E+03 0.219E+03   -.226E+03 0.226E+03 -.222E+03   0.334E+01 -.334E+01 0.335E+01   0.871E-04 -.871E-04 0.747E-04
   0.176E+03 -.188E+03 -.176E+03   -.176E+03 0.187E+03 0.176E+03   0.445E-01 0.448E+00 -.445E-01   0.620E-04 -.189E-03 -.620E-04
   0.196E+03 0.190E+03 -.192E+03   -.196E+03 -.190E+03 0.192E+03   -.241E+00 0.598E-01 -.181E+00   -.412E-03 -.130E-03 -.369E-03
   -.188E+03 0.176E+03 -.176E+03   0.188E+03 -.176E+03 0.176E+03   0.414E+00 0.626E-01 -.373E-01   -.143E-03 0.966E-04 0.114E-03
   -.190E+03 -.196E+03 -.192E+03   0.190E+03 0.196E+03 0.192E+03   -.598E-01 0.241E+00 -.181E+00   0.130E-03 0.412E-03 -.369E-03
   -.188E+03 -.176E+03 0.176E+03   0.188E+03 0.176E+03 -.176E+03   0.414E+00 -.373E-01 0.626E-01   -.143E-03 0.114E-03 0.966E-04
   0.176E+03 -.176E+03 -.188E+03   -.176E+03 0.176E+03 0.187E+03   0.445E-01 -.445E-01 0.448E+00   0.620E-04 -.620E-04 -.189E-03
   -.190E+03 0.190E+03 -.191E+03   0.190E+03 -.190E+03 0.191E+03   0.176E-01 -.176E-01 0.144E+00   0.387E-03 -.387E-03 -.865E-03
   0.176E+03 0.188E+03 0.176E+03   -.176E+03 -.188E+03 -.176E+03   0.373E-01 -.414E+00 0.626E-01   -.114E-03 0.143E-03 0.966E-04
   -.219E+03 -.222E+03 -.222E+03   0.222E+03 0.226E+03 0.226E+03   -.335E+01 -.334E+01 -.334E+01   -.747E-04 -.871E-04 -.871E-04
   -.197E+03 0.191E+03 0.191E+03   0.197E+03 -.191E+03 -.191E+03   0.431E+00 0.102E+00 0.102E+00   0.719E-04 0.493E-04 0.493E-04
   0.192E+03 0.190E+03 -.196E+03   -.192E+03 -.190E+03 0.196E+03   0.181E+00 0.598E-01 0.241E+00   0.369E-03 -.130E-03 0.412E-03
   0.192E+03 -.196E+03 0.190E+03   -.192E+03 0.196E+03 -.190E+03   0.181E+00 0.241E+00 0.598E-01   0.369E-03 0.412E-03 -.130E-03
 -----------------------------------------------------------------------------------------------
   -.138E+01 0.138E+01 0.138E+01   -.114E-12 -.483E-12 -.938E-12   0.138E+01 -.138E+01 -.138E+01   0.276E-03 -.276E-03 -.276E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.005707     -0.011413     -0.011413
      2.38308      7.18444      7.18444         0.010079      0.017876      0.017876
      4.80136      0.00000      4.80136         0.011413     -0.011413      0.005707
      4.80136      4.80136      0.00000         0.011413      0.005707     -0.011413
      7.21965      2.41828      7.18444        -0.017876     -0.010079      0.017876
      7.21965      7.18444      2.41828        -0.017876      0.017876     -0.010079
      2.14301      2.65835      2.65835         0.834819     -0.834819     -0.834819
      1.22229      1.21202      6.02365        -0.050965     -0.027192      0.050549
      8.38044      8.39071      6.02365         0.004545      0.008766     -0.004545
      3.60358      1.19778      8.40495         0.073556     -0.073556      0.171829
      5.99914      8.40495      8.40495        -0.022605      0.022605      0.022605
      1.22229      3.57908      8.39071         0.033637     -0.033637     -0.073574
      8.38044      6.02365      8.39071         0.004545     -0.004545      0.008766
      3.58935      3.57908      6.02365         0.027192      0.050965      0.050549
      6.01338      6.02365      6.02365        -0.008766     -0.004545     -0.004545
      3.60358      8.40495      1.19778         0.073556      0.171829     -0.073556
      3.58935      6.02365      3.57908         0.027192      0.050549      0.050965
      1.22229      6.02365      1.21202        -0.050965      0.050549     -0.027192
      1.22229      8.39071      3.57908         0.033637     -0.073574     -0.033637
      8.38044      3.57908      1.21202        -0.050549      0.050965     -0.027192
      8.38044      1.21202      3.57908        -0.050549     -0.027192      0.050965
      5.99914      1.19778      1.19778        -0.171829     -0.073556     -0.073556
      6.01338      3.57908      3.57908         0.073574     -0.033637     -0.033637
      1.06020      1.09119      3.74116        -0.452725     -0.316853      0.452725
      6.12750      8.27659      6.14297        -0.002396      0.002396     -0.003529
      3.72392      1.07744      1.07744        -0.276795      0.276795      0.276795
      8.26112      8.27659      8.27659         0.003529      0.002396      0.002396
      1.06020      3.74116      1.09119        -0.452725      0.452725     -0.316853
      6.12750      6.14297      8.27659        -0.002396     -0.003529      0.002396
      3.71018      3.74116      3.74116         0.316853      0.452725      0.452725
      8.24038      6.16370      6.16370         0.000093     -0.000093     -0.000093
      1.06020      5.86156      8.51154         0.010584      0.013251      0.002501
      3.47523      8.27659      3.45975         0.010784     -0.001427     -0.019761
      1.06020      8.51154      5.86156         0.010584      0.002501      0.013251
      3.47523      6.14297      1.32613         0.021637     -0.034114     -0.021637
      3.72392      8.52528      8.52528         0.004639      0.026400      0.026400
      1.36234      6.16370      3.43902         0.011480     -0.042179     -0.011480
      3.71018      5.86156      5.86156         0.000367      0.026627      0.026627
      1.34161      8.27659      1.32613         0.019761     -0.001427     -0.010784
      5.87880      1.07744      8.52528        -0.026400     -0.004639      0.026400
      3.47523      1.32613      6.14297         0.021637     -0.021637     -0.034114
      8.54252      3.74116      8.51154        -0.013251     -0.010584      0.002501
      1.36234      3.43902      6.16370         0.011480     -0.011480     -0.042179
      8.54252      1.09119      5.86156        -0.026627     -0.000367      0.026627
      1.34161      1.32613      8.27659         0.019761     -0.010784     -0.001427
      5.89255      3.74116      5.86156        -0.002501     -0.010584      0.013251
      3.47523      3.45975      8.27659         0.010784     -0.019761     -0.001427
      5.89255      5.86156      3.74116        -0.002501      0.013251     -0.010584
      8.54252      5.86156      1.09119        -0.026627      0.026627     -0.000367
      5.87880      8.52528      1.07744        -0.026400      0.026400     -0.004639
      8.54252      8.51154      3.74116        -0.013251      0.002501     -0.010584
      8.24038      3.43902      3.43902         0.042179     -0.011480     -0.011480
      8.26112      1.32613      1.32613         0.034114     -0.021637     -0.021637
      6.12750      1.32613      3.45975         0.001427     -0.010784     -0.019761
      6.12750      3.45975      1.32613         0.001427     -0.019761     -0.010784
 -----------------------------------------------------------------------------------
    total drift:                                0.002215     -0.002218     -0.002217


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.84614000 eV

  energy  without entropy=     -299.84614000  energy(sigma->0) =     -299.84614000
 


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


    POTLOK:  cpu time    0.3150: real time    0.3168


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


  energy of chain is (eV)         0.000000 for this image         0.000000
  tangential force (eV/A)        -1.445949
  left and right image   0.415810  0.415810 A
 TANGENT                                        CHAIN-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
     -0.57735      0.57735      0.57735        -0.834819      0.834819      0.834819
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
 CHAIN + TOTAL  (eV/Angst)
 ----------------------------------------------
     -0.00571     -0.01141     -0.01141
      0.01008      0.01788      0.01788
      0.01141     -0.01141      0.00571
      0.01141      0.00571     -0.01141
     -0.01788     -0.01008      0.01788
     -0.01788      0.01788     -0.01008
     -0.00000      0.00000      0.00000
     -0.05096     -0.02719      0.05055
      0.00455      0.00877     -0.00455
      0.07356     -0.07356      0.17183
     -0.02260      0.02260      0.02260
      0.03364     -0.03364     -0.07357
      0.00455     -0.00455      0.00877
      0.02719      0.05096      0.05055
     -0.00877     -0.00455     -0.00455
      0.07356      0.17183     -0.07356
      0.02719      0.05055      0.05096
     -0.05096      0.05055     -0.02719
      0.03364     -0.07357     -0.03364
     -0.05055      0.05096     -0.02719
     -0.05055     -0.02719      0.05096
     -0.17183     -0.07356     -0.07356
      0.07357     -0.03364     -0.03364
     -0.45272     -0.31685      0.45272
     -0.00240      0.00240     -0.00353
     -0.27679      0.27679      0.27679
      0.00353      0.00240      0.00240
     -0.45272      0.45272     -0.31685
     -0.00240     -0.00353      0.00240
      0.31685      0.45272      0.45272
      0.00009     -0.00009     -0.00009
      0.01058      0.01325      0.00250
      0.01078     -0.00143     -0.01976
      0.01058      0.00250      0.01325
      0.02164     -0.03411     -0.02164
      0.00464      0.02640      0.02640
      0.01148     -0.04218     -0.01148
      0.00037      0.02663      0.02663
      0.01976     -0.00143     -0.01078
     -0.02640     -0.00464      0.02640
      0.02164     -0.02164     -0.03411
     -0.01325     -0.01058      0.00250
      0.01148     -0.01148     -0.04218
     -0.02663     -0.00037      0.02663
      0.01976     -0.01078     -0.00143
     -0.00250     -0.01058      0.01325
      0.01078     -0.01976     -0.00143
     -0.00250      0.01325     -0.01058
     -0.02663      0.02663     -0.00037
     -0.02640      0.02640     -0.00464
     -0.01325      0.00250     -0.01058
      0.04218     -0.01148     -0.01148
      0.03411     -0.02164     -0.02164
      0.00143     -0.01078     -0.01976
      0.00143     -0.01976     -0.01078
 ----------------------------------------------
 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   19.9711: real time   20.0535
    FEWALD:  cpu time    0.0026: real time    0.0026

 real space projection operators:
  total allocation   :      16163.73 KBytes
  max/ min on nodes  :       1379.12       1314.31

    ORTHCH:  cpu time    1.9026: real time    1.9163
     LOOP+:  cpu time  708.8083: real time  713.0530


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


    POTLOK:  cpu time    0.3291: real time    0.3327
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time   23.6696: real time   23.8070
 BZINTS: Fermi energy:  6.993127;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.531267
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.7006: real time    0.7043
    MIXING:  cpu time    0.0062: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time   24.7353: real time   24.8802

 eigenvalue-minimisations  :  6956
 total energy-change (2. order) : 0.5798536E-01  (-0.5148684E+00)
 number of electron     452.9999973 magnetization       0.2017729
 augmentation part      132.0216260 magnetization       0.1394456

 Broyden mixing:
  rms(total) = 0.13890E+00    rms(broyden)= 0.13856E+00
  rms(prec ) = 0.14746E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.19446034
  -Hartree energ DENC   =    -22821.66899429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.56033874
  PAW double counting   =     63373.10601246   -66216.93929921
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.65773680
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.78815738 eV

  energy without entropy =     -299.78815738  energy(sigma->0) =     -299.78815738


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




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


    POTLOK:  cpu time    0.3053: real time    0.3072
    SETDIJ:  cpu time    0.0272: real time    0.0273
     EDDAV:  cpu time   20.1219: real time   20.2428
 BZINTS: Fermi energy:  6.999786;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.533830
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6779: real time    0.6812
    MIXING:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time   21.1404: real time   21.2667

 eigenvalue-minimisations  :  5736
 total energy-change (2. order) :-0.1269394E+00  (-0.1310621E+00)
 number of electron     452.9999974 magnetization       0.2005828
 augmentation part      131.9322875 magnetization       0.1416415

 Broyden mixing:
  rms(total) = 0.72297E-01    rms(broyden)= 0.72266E-01
  rms(prec ) = 0.92030E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7521
  0.7521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.19446034
  -Hartree energ DENC   =    -22823.88088172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.60695146
  PAW double counting   =     63424.57734895   -66268.82678185
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.20325535
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91509679 eV

  energy without entropy =     -299.91509679  energy(sigma->0) =     -299.91509679


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




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


    POTLOK:  cpu time    0.2924: real time    0.2945
    SETDIJ:  cpu time    0.0271: real time    0.0272
     EDDAV:  cpu time   21.4811: real time   21.6133
 BZINTS: Fermi energy:  6.987700;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.523310
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7181: real time    0.7220
    MIXING:  cpu time    0.0066: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time   22.5284: real time   22.6669

 eigenvalue-minimisations  :  6152
 total energy-change (2. order) :-0.8492830E-02  (-0.8038392E-02)
 number of electron     452.9999973 magnetization       0.2016806
 augmentation part      132.0555036 magnetization       0.1330362

 Broyden mixing:
  rms(total) = 0.15883E+00    rms(broyden)= 0.15875E+00
  rms(prec ) = 0.22945E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4897
  0.7933  0.1862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.19446034
  -Hartree energ DENC   =    -22820.56993945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49654647
  PAW double counting   =     63412.66493767   -66256.24071978
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4364.08593625
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.92358962 eV

  energy without entropy =     -299.92358962  energy(sigma->0) =     -299.92358962


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




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


    POTLOK:  cpu time    0.2915: real time    0.2936
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time   21.0456: real time   21.1728
 BZINTS: Fermi energy:  6.991561;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.533369
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7087: real time    0.7125
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time   22.0833: real time   22.2165

 eigenvalue-minimisations  :  6064
 total energy-change (2. order) : 0.8913930E-02  (-0.4729007E-02)
 number of electron     452.9999974 magnetization       0.2003967
 augmentation part      132.0377130 magnetization       0.1427055

 Broyden mixing:
  rms(total) = 0.48070E-01    rms(broyden)= 0.47918E-01
  rms(prec ) = 0.60651E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5222
  0.7065  0.7065  0.1535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.19446034
  -Hartree energ DENC   =    -22821.26518925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.51255815
  PAW double counting   =     63410.05843827   -66253.73607513
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4363.29592946
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91467569 eV

  energy without entropy =     -299.91467569  energy(sigma->0) =     -299.91467569


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




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


    POTLOK:  cpu time    0.3276: real time    0.3297
    SETDIJ:  cpu time    0.0272: real time    0.0273
     EDDAV:  cpu time   22.0396: real time   22.1744
 BZINTS: Fermi energy:  6.997337;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.531918
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7041: real time    0.7085
    MIXING:  cpu time    0.0065: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time   23.1081: real time   23.2495

 eigenvalue-minimisations  :  6424
 total energy-change (2. order) : 0.4542380E-03  (-0.1452554E-02)
 number of electron     452.9999973 magnetization       0.2001176
 augmentation part      131.9549433 magnetization       0.1370134

 Broyden mixing:
  rms(total) = 0.65612E-01    rms(broyden)= 0.65580E-01
  rms(prec ) = 0.90176E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5297
  0.8965  0.8965  0.1823  0.1433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.19446034
  -Hartree energ DENC   =    -22823.47754684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.57188035
  PAW double counting   =     63408.32340105   -66252.39408884
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.74938889
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91422145 eV

  energy without entropy =     -299.91422145  energy(sigma->0) =     -299.91422145


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




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


    POTLOK:  cpu time    0.2795: real time    0.2813
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time   21.8085: real time   21.9414
 BZINTS: Fermi energy:  6.999932;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532536
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.7135: real time    0.7174
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time   22.8385: real time   22.9774

 eigenvalue-minimisations  :  6320
 total energy-change (2. order) : 0.7047293E-03  (-0.1234811E-02)
 number of electron     452.9999973 magnetization       0.1986794
 augmentation part      131.9320910 magnetization       0.1410934

 Broyden mixing:
  rms(total) = 0.38268E-01    rms(broyden)= 0.38226E-01
  rms(prec ) = 0.50197E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5830
  1.1088  1.1088  0.3990  0.1663  0.1322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.19446034
  -Hartree energ DENC   =    -22824.02092539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.58378326
  PAW double counting   =     63404.13543886   -66248.31277728
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.11055789
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91351672 eV

  energy without entropy =     -299.91351672  energy(sigma->0) =     -299.91351672


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




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


    POTLOK:  cpu time    0.3009: real time    0.3030
    SETDIJ:  cpu time    0.0271: real time    0.0272
     EDDAV:  cpu time   21.7302: real time   21.8571
 BZINTS: Fermi energy:  6.994378;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.533494
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7044: real time    0.7082
    MIXING:  cpu time    0.0080: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time   22.7736: real time   22.9066

 eigenvalue-minimisations  :  6304
 total energy-change (2. order) :-0.4675579E-03  (-0.3453221E-03)
 number of electron     452.9999974 magnetization       0.1975646
 augmentation part      131.9988429 magnetization       0.1378958

 Broyden mixing:
  rms(total) = 0.24533E-01    rms(broyden)= 0.24517E-01
  rms(prec ) = 0.32404E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6494
  1.3591  1.3591  0.6262  0.2593  0.1625  0.1301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.19446034
  -Hartree energ DENC   =    -22822.11864890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.52710690
  PAW double counting   =     63395.84803071   -66239.70297921
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.27901550
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91398428 eV

  energy without entropy =     -299.91398428  energy(sigma->0) =     -299.91398428


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




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


    POTLOK:  cpu time    0.2989: real time    0.3007
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time   21.8491: real time   21.9800
 BZINTS: Fermi energy:  6.991530;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.531310
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.7014: real time    0.7051
    MIXING:  cpu time    0.0089: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time   22.8877: real time   23.0244

 eigenvalue-minimisations  :  6352
 total energy-change (2. order) : 0.1514168E-02  (-0.2720801E-03)
 number of electron     452.9999973 magnetization       0.1952899
 augmentation part      132.0220310 magnetization       0.1376724

 Broyden mixing:
  rms(total) = 0.24967E-01    rms(broyden)= 0.24950E-01
  rms(prec ) = 0.36061E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6976
  2.1414  1.0665  0.8750  0.3296  0.1298  0.1596  0.1813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.19446034
  -Hartree energ DENC   =    -22821.55354219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50930437
  PAW double counting   =     63389.96554550   -66233.71795959
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.92733992
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91247011 eV

  energy without entropy =     -299.91247011  energy(sigma->0) =     -299.91247011


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




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


    POTLOK:  cpu time    0.3075: real time    0.3097
    SETDIJ:  cpu time    0.0275: real time    0.0276
     EDDAV:  cpu time   21.8034: real time   21.9344
 BZINTS: Fermi energy:  6.994491;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532754
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6980: real time    0.7017
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time   22.8477: real time   22.9848

 eigenvalue-minimisations  :  6320
 total energy-change (2. order) :-0.7299594E-03  (-0.1043671E-03)
 number of electron     452.9999974 magnetization       0.1941897
 augmentation part      131.9971838 magnetization       0.1369655

 Broyden mixing:
  rms(total) = 0.60446E-02    rms(broyden)= 0.60270E-02
  rms(prec ) = 0.72099E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6894
  2.2903  0.9889  0.7193  0.7193  0.3327  0.1763  0.1592  0.1296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.19446034
  -Hartree energ DENC   =    -22822.26730906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.52627784
  PAW double counting   =     63384.18153733   -66228.04932357
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.11590433
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91320007 eV

  energy without entropy =     -299.91320007  energy(sigma->0) =     -299.91320007


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




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


    POTLOK:  cpu time    0.3264: real time    0.3287
    SETDIJ:  cpu time    0.0276: real time    0.0277
     EDDAV:  cpu time   23.0182: real time   23.1565
 BZINTS: Fermi energy:  6.994564;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532548
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7069: real time    0.7109
    MIXING:  cpu time    0.0083: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time   24.0904: real time   24.2351

 eigenvalue-minimisations  :  6768
 total energy-change (2. order) : 0.2257841E-03  (-0.2364121E-04)
 number of electron     452.9999973 magnetization       0.1930996
 augmentation part      131.9939977 magnetization       0.1355940

 Broyden mixing:
  rms(total) = 0.78222E-02    rms(broyden)= 0.78180E-02
  rms(prec ) = 0.11177E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6607
  2.3685  0.9385  0.8143  0.8143  0.3342  0.1296  0.1597  0.1785  0.2084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.19446034
  -Hartree energ DENC   =    -22822.32064458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.52726862
  PAW double counting   =     63384.72198396   -66228.60580092
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.04730309
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91297429 eV

  energy without entropy =     -299.91297429  energy(sigma->0) =     -299.91297429


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




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


    POTLOK:  cpu time    0.3124: real time    0.3145
    SETDIJ:  cpu time    0.0273: real time    0.0275
     EDDAV:  cpu time   19.8117: real time   19.9338
 BZINTS: Fermi energy:  6.994739;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532819
       DOS:  cpu time    0.0027: real time    0.0028
    CHARGE:  cpu time    0.6863: real time    0.6905
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time   20.8490: real time   20.9777

 eigenvalue-minimisations  :  5560
 total energy-change (2. order) :-0.2406414E-03  (-0.1413471E-04)
 number of electron     452.9999974 magnetization       0.1905759
 augmentation part      131.9926710 magnetization       0.1340258

 Broyden mixing:
  rms(total) = 0.36235E-02    rms(broyden)= 0.36191E-02
  rms(prec ) = 0.40753E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7383
  2.5019  1.2018  1.2018  0.8984  0.6112  0.3333  0.1296  0.1787  0.1591  0.1671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.19446034
  -Hartree energ DENC   =    -22822.33027276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.52716393
  PAW double counting   =     63385.19526226   -66229.08674835
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.03014173
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91321493 eV

  energy without entropy =     -299.91321493  energy(sigma->0) =     -299.91321493


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




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


    POTLOK:  cpu time    0.2969: real time    0.2992
    SETDIJ:  cpu time    0.0272: real time    0.0274
     EDDAV:  cpu time   13.3101: real time   13.3880
 BZINTS: Fermi energy:  6.994692;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532852
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.7031: real time    0.7066
    MIXING:  cpu time    0.0091: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time   14.3496: real time   14.4334

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) :-0.1999367E-04  (-0.1536851E-05)
 number of electron     452.9999974 magnetization       0.1878181
 augmentation part      131.9927314 magnetization       0.1320446

 Broyden mixing:
  rms(total) = 0.19300E-02    rms(broyden)= 0.19294E-02
  rms(prec ) = 0.22809E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8082
  2.6869  1.4667  1.4667  0.8202  0.8202  0.6593  0.3321  0.1296  0.1593  0.1795
  0.1698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.19446034
  -Hartree energ DENC   =    -22822.31075796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.52644527
  PAW double counting   =     63385.57544476   -66229.46831674
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.04757197
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91323492 eV

  energy without entropy =     -299.91323492  energy(sigma->0) =     -299.91323492


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




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


    POTLOK:  cpu time    0.3040: real time    0.3059
    SETDIJ:  cpu time    0.0268: real time    0.0270
     EDDAV:  cpu time   12.2805: real time   12.3530
 BZINTS: Fermi energy:  6.994569;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532856
       DOS:  cpu time    0.0031: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time   12.6144: real time   12.6890

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) :-0.7397859E-05  (-0.7679669E-06)
 number of electron     452.9999974 magnetization       0.1878181
 augmentation part      131.9927314 magnetization       0.1320446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29609.19446034
  -Hartree energ DENC   =    -22822.27509532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.52554085
  PAW double counting   =     63385.31029051   -66229.19605707
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.08944301
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91324232 eV

  energy without entropy =     -299.91324232  energy(sigma->0) =     -299.91324232


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




 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 -74.4735       2 -74.3525       3 -74.4735       4 -74.4735       5 -74.3525
       6 -74.3525       7 -74.4867       8 -66.5876       9 -66.5565      10 -66.5628
      11 -66.5494      12 -66.5594      13 -66.5565      14 -66.5876      15 -66.5565
      16 -66.5628      17 -66.5876      18 -66.5876      19 -66.5594      20 -66.5876
      21 -66.5876      22 -66.5628      23 -66.5594      24 -85.5345      25 -85.6053
      26 -85.3008      27 -85.6053      28 -85.5345      29 -85.6053      30 -85.5345
      31 -85.0787      32 -85.4086      33 -85.6087      34 -85.4086      35 -85.5852
      36 -85.5197      37 -85.1248      38 -85.4146      39 -85.6087      40 -85.5197
      41 -85.5852      42 -85.4086      43 -85.1248      44 -85.4146      45 -85.6087
      46 -85.4086      47 -85.6087      48 -85.4086      49 -85.4146      50 -85.5197
      51 -85.4086      52 -85.1248      53 -85.5852      54 -85.6087      55 -85.6087
 
 
 
 E-fermi :   6.9946     XC(G=0): -10.6662     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6456      1.00000
      2     -51.6440      1.00000
      3     -51.6440      1.00000
      4     -51.6430      1.00000
      5     -51.6430      1.00000
      6     -51.6420      1.00000
      7     -51.6345      1.00000
      8     -51.6345      1.00000
      9     -51.6339      1.00000
     10     -51.6215      1.00000
     11     -51.6215      1.00000
     12     -51.6211      1.00000
     13     -51.6171      1.00000
     14     -51.6171      1.00000
     15     -51.6142      1.00000
     16     -51.6142      1.00000
     17     -51.6142      1.00000
     18     -51.6113      1.00000
     19     -51.6061      1.00000
     20     -51.6061      1.00000
     21     -51.6061      1.00000
     22     -51.6045      1.00000
     23     -51.6045      1.00000
     24     -51.6041      1.00000
     25     -51.6036      1.00000
     26     -51.6036      1.00000
     27     -51.6025      1.00000
     28     -51.5919      1.00000
     29     -51.5919      1.00000
     30     -51.5918      1.00000
     31     -51.5906      1.00000
     32     -51.5906      1.00000
     33     -51.5903      1.00000
     34     -51.5707      1.00000
     35     -51.5691      1.00000
     36     -51.5691      1.00000
     37     -51.5683      1.00000
     38     -51.5681      1.00000
     39     -51.5681      1.00000
     40     -51.5674      1.00000
     41     -51.5665      1.00000
     42     -51.5665      1.00000
     43     -51.5643      1.00000
     44     -51.5643      1.00000
     45     -51.5643      1.00000
     46     -51.5565      1.00000
     47     -51.5559      1.00000
     48     -51.5559      1.00000
     49      -8.7812      1.00000
     50      -7.9358      1.00000
     51      -7.9280      1.00000
     52      -7.9280      1.00000
     53      -7.8867      1.00000
     54      -7.8867      1.00000
     55      -7.7855      1.00000
     56      -7.1823      1.00000
     57      -6.9581      1.00000
     58      -6.9581      1.00000
     59      -6.9035      1.00000
     60      -6.8343      1.00000
     61      -6.8343      1.00000
     62      -6.7806      1.00000
     63      -6.7806      1.00000
     64      -6.7622      1.00000
     65      -6.7289      1.00000
     66      -6.7289      1.00000
     67      -6.6136      1.00000
     68      -6.5001      1.00000
     69      -6.5001      1.00000
     70      -6.4378      1.00000
     71      -6.3307      1.00000
     72      -6.3307      1.00000
     73      -6.2073      1.00000
     74      -6.2073      1.00000
     75      -6.1731      1.00000
     76      -6.1419      1.00000
     77      -6.0666      1.00000
     78      -5.8580      1.00000
     79      -5.8580      1.00000
     80      -5.8033      1.00000
     81      -1.5931      1.00000
     82      -0.7987      1.00000
     83      -0.2697      1.00000
     84      -0.2459      1.00000
     85      -0.2459      1.00000
     86      -0.0093      1.00000
     87      -0.0093      1.00000
     88       0.0886      1.00000
     89       0.1607      1.00000
     90       0.1607      1.00000
     91       0.4255      1.00000
     92       0.4255      1.00000
     93       0.4815      1.00000
     94       0.5580      1.00000
     95       0.5580      1.00000
     96       0.6447      1.00000
     97       0.9865      1.00000
     98       0.9865      1.00000
     99       1.0478      1.00000
    100       1.0478      1.00000
    101       1.0507      1.00000
    102       1.1450      1.00000
    103       1.1756      1.00000
    104       1.1756      1.00000
    105       1.4333      1.00000
    106       1.7722      1.00000
    107       1.7722      1.00000
    108       1.7788      1.00000
    109       1.8480      1.00000
    110       1.8480      1.00000
    111       1.8598      1.00000
    112       1.9280      1.00000
    113       1.9280      1.00000
    114       1.9384      1.00000
    115       1.9461      1.00000
    116       1.9552      1.00000
    117       1.9552      1.00000
    118       1.9835      1.00000
    119       1.9835      1.00000
    120       2.0236      1.00000
    121       2.0532      1.00000
    122       2.0532      1.00000
    123       2.0702      1.00000
    124       2.0777      1.00000
    125       2.0777      1.00000
    126       2.1870      1.00000
    127       2.2300      1.00000
    128       2.2705      1.00000
    129       2.2705      1.00000
    130       2.3536      1.00000
    131       2.3536      1.00000
    132       2.4867      1.00000
    133       2.4867      1.00000
    134       2.5178      1.00000
    135       2.5178      1.00000
    136       2.6100      1.00000
    137       2.8689      1.00000
    138       2.8911      1.00000
    139       2.8911      1.00000
    140       2.9380      1.00000
    141       2.9573      1.00000
    142       2.9573      1.00000
    143       3.0065      1.00000
    144       3.0086      1.00000
    145       3.0090      1.00000
    146       3.0090      1.00000
    147       3.0437      1.00000
    148       3.0437      1.00000
    149       3.0636      1.00000
    150       3.0636      1.00000
    151       3.1130      1.00000
    152       3.2126      1.00000
    153       3.2344      1.00000
    154       3.2344      1.00000
    155       3.4774      1.00000
    156       3.4774      1.00000
    157       3.5755      1.00000
    158       3.6286      1.00000
    159       3.9161      1.00000
    160       3.9394      1.00000
    161       3.9394      1.00000
    162       4.0785      1.00000
    163       4.0785      1.00000
    164       4.1504      1.00000
    165       4.2017      1.00000
    166       4.2213      1.00000
    167       4.2213      1.00000
    168       4.4514      1.00000
    169       4.4589      1.00000
    170       4.4589      1.00000
    171       4.6949      1.00000
    172       4.7381      1.00000
    173       4.7381      1.00000
    174       4.7815      1.00000
    175       4.7815      1.00000
    176       4.8162      1.00000
    177       5.1078      1.00000
    178       5.1078      1.00000
    179       5.1634      1.00000
    180       5.1634      1.00000
    181       5.1700      1.00000
    182       5.3113      1.00000
    183       5.3174      1.00000
    184       5.3174      1.00000
    185       5.3698      1.00000
    186       5.5839      1.00000
    187       5.5923      1.00000
    188       5.5923      1.00000
    189       5.6177      1.00000
    190       5.6177      1.00000
    191       5.6195      1.00000
    192       5.6331      1.00000
    193       5.6422      1.00000
    194       5.6422      1.00000
    195       5.6533      1.00000
    196       5.6533      1.00000
    197       5.6628      1.00000
    198       5.6628      1.00000
    199       5.6629      1.00000
    200       5.6642      1.00000
    201       5.6828      1.00000
    202       5.6980      1.00000
    203       5.6980      1.00000
    204       5.7451      1.00000
    205       5.7451      1.00000
    206       5.7677      1.00000
    207       5.7724      1.00000
    208       5.7822      1.00000
    209       5.7822      1.00000
    210       5.8905      1.00000
    211       5.8905      1.00000
    212       5.9028      1.00000
    213       5.9974      1.00000
    214       5.9974      1.00000
    215       6.0617      1.00000
    216       6.1439      1.00000
    217       6.1439      1.00000
    218       6.1766      1.00000
    219       6.2620      1.00000
    220       6.2651      1.00000
    221       6.2651      1.00000
    222       6.3634      1.00000
    223       6.3634      1.00000
    224       6.3789      1.00000
    225       6.5514      1.17330
    226       6.5682      1.21069
    227       6.5682      1.21650
    228       6.6153      1.20672
    229       6.6153      0.89652
    230       6.6288      0.83787
    231       6.7409      0.50007
    232       6.7409      0.42926
    233       6.7866      0.26422
    234       6.9395      0.02005
    235       6.9395      0.01763
    236       6.9820      0.00079
    237       7.9695      0.00000
    238       7.9795      0.00000
    239       7.9795      0.00000
    240       7.9992      0.00000
    241       7.9992      0.00000
    242       8.0726      0.00000
    243       8.0740      0.00000
    244       8.1054      0.00000
    245       8.1079      0.00000
    246       8.1079      0.00000
    247       8.1707      0.00000
    248       8.1707      0.00000
    249       8.2090      0.00000
    250       8.2090      0.00000
    251       8.2324      0.00000
    252       8.4208      0.00000
    253       8.4208      0.00000
    254       8.4650      0.00000
    255       8.4650      0.00000
    256       8.4661      0.00000
    257       8.8893      0.00000
    258       8.9082      0.00000
    259       9.1656      0.00000
    260       9.1656      0.00000
    261       9.7745      0.00000
    262      10.7960      0.00000
    263      10.8971      0.00000
    264      10.8971      0.00000
    265      10.9981      0.00000
    266      10.9981      0.00000
    267      11.0642      0.00000
    268      11.2616      0.00000
    269      11.2616      0.00000
    270      11.3238      0.00000
    271      11.3718      0.00000
    272      11.3718      0.00000
    273      11.7065      0.00000
    274      11.7065      0.00000
    275      11.7357      0.00000
    276      12.0040      0.00000
    277      12.0712      0.00000
    278      12.0712      0.00000
    279      12.0859      0.00000
    280      12.3889      0.00000
    281      12.4383      0.00000
    282      12.4383      0.00000
    283      12.5071      0.00000
    284      12.6919      0.00000
    285      12.6919      0.00000
    286      12.7229      0.00000
    287      12.7989      0.00000
    288      12.7989      0.00000
    289      12.9081      0.00000
    290      13.0031      0.00000
    291      13.0031      0.00000
    292      13.0280      0.00000
    293      13.0280      0.00000
    294      13.0367      0.00000
    295      13.0558      0.00000
    296      13.0691      0.00000
    297      13.0691      0.00000
    298      13.1251      0.00000
    299      13.1251      0.00000
    300      13.2987      0.00000
    301      13.2987      0.00000
    302      13.3709      0.00000
    303      13.5395      0.00000
    304      13.5395      0.00000
    305      13.6505      0.00000
    306      13.7176      0.00000
    307      13.7721      0.00000
    308      13.7721      0.00000
    309      13.9299      0.00000
    310      13.9299      0.00000
    311      14.7186      0.00000
    312      14.7186      0.00000
    313      14.8159      0.00000
    314      14.8496      0.00000
    315      14.8643      0.00000
    316      14.8660      0.00000
    317      14.8660      0.00000
    318      14.9269      0.00000
    319      14.9269      0.00000
    320      15.0083      0.00000
    321      15.2813      0.00000
    322      15.2825      0.00000
    323      15.2941      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6453      1.00000
      2     -51.6445      1.00000
      3     -51.6440      1.00000
      4     -51.6430      1.00000
      5     -51.6428      1.00000
      6     -51.6420      1.00000
      7     -51.6345      1.00000
      8     -51.6343      1.00000
      9     -51.6341      1.00000
     10     -51.6215      1.00000
     11     -51.6215      1.00000
     12     -51.6211      1.00000
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    299      13.3988      0.00000
    300      13.4538      0.00000
    301      13.4582      0.00000
    302      13.4781      0.00000
    303      13.4935      0.00000
    304      13.5938      0.00000
    305      13.6615      0.00000
    306      13.6919      0.00000
    307      13.7699      0.00000
    308      13.8051      0.00000
    309      13.8186      0.00000
    310      13.8410      0.00000
    311      13.9334      0.00000
    312      14.0517      0.00000
    313      14.2909      0.00000
    314      14.3474      0.00000
    315      14.4042      0.00000
    316      14.5622      0.00000
    317      14.5893      0.00000
    318      14.6149      0.00000
    319      14.8828      0.00000
    320      14.8984      0.00000
    321      15.0177      0.00000
    322      15.0371      0.00000
    323      15.1132      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6448      1.00000
      2     -51.6448      1.00000
      3     -51.6446      1.00000
      4     -51.6426      1.00000
      5     -51.6426      1.00000
      6     -51.6421      1.00000
      7     -51.6349      1.00000
      8     -51.6341      1.00000
      9     -51.6341      1.00000
     10     -51.6215      1.00000
     11     -51.6215      1.00000
     12     -51.6211      1.00000
     13     -51.6171      1.00000
     14     -51.6171      1.00000
     15     -51.6142      1.00000
     16     -51.6142      1.00000
     17     -51.6141      1.00000
     18     -51.6113      1.00000
     19     -51.6062      1.00000
     20     -51.6061      1.00000
     21     -51.6061      1.00000
     22     -51.6045      1.00000
     23     -51.6045      1.00000
     24     -51.6041      1.00000
     25     -51.6036      1.00000
     26     -51.6036      1.00000
     27     -51.6025      1.00000
     28     -51.5919      1.00000
     29     -51.5919      1.00000
     30     -51.5918      1.00000
     31     -51.5906      1.00000
     32     -51.5906      1.00000
     33     -51.5903      1.00000
     34     -51.5707      1.00000
     35     -51.5691      1.00000
     36     -51.5691      1.00000
     37     -51.5683      1.00000
     38     -51.5681      1.00000
     39     -51.5681      1.00000
     40     -51.5674      1.00000
     41     -51.5665      1.00000
     42     -51.5665      1.00000
     43     -51.5643      1.00000
     44     -51.5643      1.00000
     45     -51.5643      1.00000
     46     -51.5565      1.00000
     47     -51.5559      1.00000
     48     -51.5559      1.00000
     49      -8.2646      1.00000
     50      -8.2646      1.00000
     51      -8.2620      1.00000
     52      -8.2385      1.00000
     53      -7.8113      1.00000
     54      -7.7856      1.00000
     55      -7.7856      1.00000
     56      -7.5334      1.00000
     57      -6.8533      1.00000
     58      -6.8533      1.00000
     59      -6.7937      1.00000
     60      -6.7709      1.00000
     61      -6.6209      1.00000
     62      -6.6209      1.00000
     63      -6.5902      1.00000
     64      -6.5844      1.00000
     65      -6.5844      1.00000
     66      -6.5473      1.00000
     67      -6.5473      1.00000
     68      -6.5258      1.00000
     69      -6.4791      1.00000
     70      -6.4791      1.00000
     71      -6.4166      1.00000
     72      -6.4166      1.00000
     73      -6.3649      1.00000
     74      -6.3649      1.00000
     75      -6.3437      1.00000
     76      -6.1818      1.00000
     77      -5.9556      1.00000
     78      -5.9556      1.00000
     79      -5.9161      1.00000
     80      -5.8983      1.00000
     81      -0.7174      1.00000
     82      -0.6541      1.00000
     83      -0.6541      1.00000
     84      -0.4699      1.00000
     85      -0.4017      1.00000
     86      -0.4017      1.00000
     87      -0.3730      1.00000
     88       0.3851      1.00000
     89       0.4250      1.00000
     90       0.4250      1.00000
     91       0.4479      1.00000
     92       0.4986      1.00000
     93       0.4986      1.00000
     94       0.5230      1.00000
     95       0.5507      1.00000
     96       0.5507      1.00000
     97       0.9549      1.00000
     98       0.9549      1.00000
     99       0.9750      1.00000
    100       0.9829      1.00000
    101       0.9829      1.00000
    102       0.9891      1.00000
    103       1.0365      1.00000
    104       1.0365      1.00000
    105       1.1801      1.00000
    106       1.1801      1.00000
    107       1.2938      1.00000
    108       1.4309      1.00000
    109       1.6803      1.00000
    110       1.6803      1.00000
    111       1.7627      1.00000
    112       1.8554      1.00000
    113       1.8832      1.00000
    114       1.9047      1.00000
    115       1.9047      1.00000
    116       1.9450      1.00000
    117       1.9450      1.00000
    118       1.9864      1.00000
    119       1.9864      1.00000
    120       2.0078      1.00000
    121       2.3468      1.00000
    122       2.3468      1.00000
    123       2.3539      1.00000
    124       2.4383      1.00000
    125       2.4417      1.00000
    126       2.4417      1.00000
    127       2.5113      1.00000
    128       2.5317      1.00000
    129       2.5334      1.00000
    130       2.5334      1.00000
    131       2.5781      1.00000
    132       2.5781      1.00000
    133       2.5864      1.00000
    134       2.5864      1.00000
    135       2.6304      1.00000
    136       2.6304      1.00000
    137       2.6374      1.00000
    138       2.6686      1.00000
    139       2.6875      1.00000
    140       2.6875      1.00000
    141       2.7870      1.00000
    142       2.8711      1.00000
    143       2.8795      1.00000
    144       2.8795      1.00000
    145       2.9510      1.00000
    146       2.9510      1.00000
    147       3.0048      1.00000
    148       3.0148      1.00000
    149       3.0148      1.00000
    150       3.0569      1.00000
    151       3.0578      1.00000
    152       3.0578      1.00000
    153       3.4203      1.00000
    154       3.4203      1.00000
    155       3.5263      1.00000
    156       3.5528      1.00000
    157       3.7498      1.00000
    158       3.7498      1.00000
    159       3.7872      1.00000
    160       3.8044      1.00000
    161       3.8044      1.00000
    162       4.0709      1.00000
    163       4.0709      1.00000
    164       4.1515      1.00000
    165       4.4712      1.00000
    166       4.5847      1.00000
    167       4.5977      1.00000
    168       4.5977      1.00000
    169       4.8466      1.00000
    170       4.8534      1.00000
    171       4.8534      1.00000
    172       4.9157      1.00000
    173       4.9157      1.00000
    174       4.9638      1.00000
    175       4.9638      1.00000
    176       4.9908      1.00000
    177       5.1637      1.00000
    178       5.1637      1.00000
    179       5.1859      1.00000
    180       5.2079      1.00000
    181       5.2079      1.00000
    182       5.2181      1.00000
    183       5.2181      1.00000
    184       5.2185      1.00000
    185       5.3368      1.00000
    186       5.3379      1.00000
    187       5.3379      1.00000
    188       5.3947      1.00000
    189       5.5433      1.00000
    190       5.5433      1.00000
    191       5.5446      1.00000
    192       5.5638      1.00000
    193       5.5638      1.00000
    194       5.5705      1.00000
    195       5.5979      1.00000
    196       5.6171      1.00000
    197       5.6171      1.00000
    198       5.6427      1.00000
    199       5.6456      1.00000
    200       5.6456      1.00000
    201       5.6477      1.00000
    202       5.6549      1.00000
    203       5.6549      1.00000
    204       5.6577      1.00000
    205       5.7659      1.00000
    206       5.7659      1.00000
    207       5.7705      1.00000
    208       5.7705      1.00000
    209       5.7833      1.00000
    210       5.9102      1.00000
    211       5.9105      1.00000
    212       5.9105      1.00000
    213       5.9135      1.00000
    214       5.9268      1.00000
    215       5.9268      1.00000
    216       5.9490      1.00000
    217       5.9675      1.00000
    218       5.9675      1.00000
    219       6.0270      1.00000
    220       6.0270      1.00000
    221       6.0484      1.00000
    222       6.0494      1.00000
    223       6.0494      1.00000
    224       6.0903      1.00000
    225       7.0965      0.31094
    226       7.0965      0.25703
    227       7.1048      0.22998
    228       7.3099     -0.07110
    229       7.3501     -0.03249
    230       7.3501     -0.03092
    231       7.3674     -0.02517
    232       7.4596     -0.03215
    233       7.4596     -0.02009
    234       7.4709     -0.00272
    235       7.4709     -0.00219
    236       7.5259     -0.00015
    237       7.5259      0.00000
    238       7.5342      0.00000
    239       7.5606      0.00000
    240       7.5875      0.00000
    241       7.5875      0.00000
    242       7.7534      0.00000
    243       7.7534      0.00000
    244       7.7644      0.00000
    245       7.8570      0.00000
    246       7.9293      0.00000
    247       7.9293      0.00000
    248       7.9529      0.00000
    249       8.1240      0.00000
    250       8.1240      0.00000
    251       8.1407      0.00000
    252       8.1590      0.00000
    253       8.1590      0.00000
    254       8.3375      0.00000
    255       8.3621      0.00000
    256       8.3621      0.00000
    257       9.4235      0.00000
    258       9.5632      0.00000
    259       9.5632      0.00000
    260       9.5952      0.00000
    261      10.0931      0.00000
    262      10.2405      0.00000
    263      10.2405      0.00000
    264      10.2897      0.00000
    265      10.3060      0.00000
    266      10.3060      0.00000
    267      10.4995      0.00000
    268      10.4995      0.00000
    269      10.5231      0.00000
    270      10.9362      0.00000
    271      10.9362      0.00000
    272      11.0665      0.00000
    273      11.4954      0.00000
    274      11.6047      0.00000
    275      11.6047      0.00000
    276      11.6915      0.00000
    277      11.6915      0.00000
    278      11.7398      0.00000
    279      11.8024      0.00000
    280      11.9325      0.00000
    281      11.9325      0.00000
    282      11.9710      0.00000
    283      12.0179      0.00000
    284      12.0179      0.00000
    285      12.2369      0.00000
    286      12.4003      0.00000
    287      12.4003      0.00000
    288      12.4426      0.00000
    289      12.7609      0.00000
    290      12.8439      0.00000
    291      12.8439      0.00000
    292      13.4516      0.00000
    293      13.4516      0.00000
    294      13.4541      0.00000
    295      13.4976      0.00000
    296      13.5661      0.00000
    297      13.5727      0.00000
    298      13.5727      0.00000
    299      13.6250      0.00000
    300      13.6250      0.00000
    301      13.6278      0.00000
    302      13.8640      0.00000
    303      13.8640      0.00000
    304      13.9727      0.00000
    305      13.9727      0.00000
    306      14.0787      0.00000
    307      14.1632      0.00000
    308      14.1632      0.00000
    309      14.5679      0.00000
    310      14.5679      0.00000
    311      14.6410      0.00000
    312      14.7061      0.00000
    313      14.7145      0.00000
    314      14.7145      0.00000
    315      14.7954      0.00000
    316      14.8340      0.00000
    317      14.8371      0.00000
    318      14.8371      0.00000
    319      15.0578      0.00000
    320      15.0618      0.00000
    321      15.0771      0.00000
    322      15.0894      0.00000
    323      15.1083      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6601      1.00000
      2     -51.6594      1.00000
      3     -51.6594      1.00000
      4     -51.6583      1.00000
      5     -51.6583      1.00000
      6     -51.6576      1.00000
      7     -51.6228      1.00000
      8     -51.6225      1.00000
      9     -51.6225      1.00000
     10     -51.6203      1.00000
     11     -51.6203      1.00000
     12     -51.6199      1.00000
     13     -51.6032      1.00000
     14     -51.5995      1.00000
     15     -51.5995      1.00000
     16     -51.5977      1.00000
     17     -51.5977      1.00000
     18     -51.5977      1.00000
     19     -51.5897      1.00000
     20     -51.5886      1.00000
     21     -51.5886      1.00000
     22     -51.5875      1.00000
     23     -51.5875      1.00000
     24     -51.5868      1.00000
     25     -51.5849      1.00000
     26     -51.5845      1.00000
     27     -51.5845      1.00000
     28     -51.5837      1.00000
     29     -51.5837      1.00000
     30     -51.5832      1.00000
     31     -51.5828      1.00000
     32     -51.5806      1.00000
     33     -51.5806      1.00000
     34     -51.5770      1.00000
     35     -51.5770      1.00000
     36     -51.5756      1.00000
     37     -51.5646      1.00000
     38     -51.5646      1.00000
     39     -51.5646      1.00000
     40     -51.5339      1.00000
     41     -51.5332      1.00000
     42     -51.5332      1.00000
     43     -51.5219      1.00000
     44     -51.5211      1.00000
     45     -51.5211      1.00000
     46     -51.5209      1.00000
     47     -51.5209      1.00000
     48     -51.5209      1.00000
     49      -8.7808      1.00000
     50      -7.9354      1.00000
     51      -7.9279      1.00000
     52      -7.9279      1.00000
     53      -7.8865      1.00000
     54      -7.8865      1.00000
     55      -7.7852      1.00000
     56      -7.1819      1.00000
     57      -6.9572      1.00000
     58      -6.9572      1.00000
     59      -6.9036      1.00000
     60      -6.8330      1.00000
     61      -6.8330      1.00000
     62      -6.7806      1.00000
     63      -6.7806      1.00000
     64      -6.7614      1.00000
     65      -6.7282      1.00000
     66      -6.7282      1.00000
     67      -6.6145      1.00000
     68      -6.4996      1.00000
     69      -6.4996      1.00000
     70      -6.4381      1.00000
     71      -6.3292      1.00000
     72      -6.3292      1.00000
     73      -6.2070      1.00000
     74      -6.2070      1.00000
     75      -6.1716      1.00000
     76      -6.1435      1.00000
     77      -6.0674      1.00000
     78      -5.8581      1.00000
     79      -5.8581      1.00000
     80      -5.8045      1.00000
     81      -1.5913      1.00000
     82      -0.7974      1.00000
     83      -0.2683      1.00000
     84      -0.2449      1.00000
     85      -0.2449      1.00000
     86      -0.0068      1.00000
     87      -0.0068      1.00000
     88       0.0894      1.00000
     89       0.1640      1.00000
     90       0.1640      1.00000
     91       0.4262      1.00000
     92       0.4262      1.00000
     93       0.4825      1.00000
     94       0.5587      1.00000
     95       0.5587      1.00000
     96       0.6454      1.00000
     97       0.9870      1.00000
     98       0.9870      1.00000
     99       1.0491      1.00000
    100       1.0491      1.00000
    101       1.0517      1.00000
    102       1.1461      1.00000
    103       1.1764      1.00000
    104       1.1764      1.00000
    105       1.4343      1.00000
    106       1.7732      1.00000
    107       1.7732      1.00000
    108       1.7796      1.00000
    109       1.8501      1.00000
    110       1.8501      1.00000
    111       1.8604      1.00000
    112       1.9334      1.00000
    113       1.9334      1.00000
    114       1.9358      1.00000
    115       1.9500      1.00000
    116       1.9617      1.00000
    117       1.9617      1.00000
    118       1.9857      1.00000
    119       1.9857      1.00000
    120       2.0270      1.00000
    121       2.0521      1.00000
    122       2.0521      1.00000
    123       2.0736      1.00000
    124       2.0788      1.00000
    125       2.0788      1.00000
    126       2.1883      1.00000
    127       2.2310      1.00000
    128       2.2724      1.00000
    129       2.2724      1.00000
    130       2.3595      1.00000
    131       2.3595      1.00000
    132       2.4895      1.00000
    133       2.4895      1.00000
    134       2.5200      1.00000
    135       2.5200      1.00000
    136       2.6078      1.00000
    137       2.8696      1.00000
    138       2.8955      1.00000
    139       2.8955      1.00000
    140       2.9508      1.00000
    141       2.9734      1.00000
    142       2.9734      1.00000
    143       3.0063      1.00000
    144       3.0111      1.00000
    145       3.0111      1.00000
    146       3.0125      1.00000
    147       3.0479      1.00000
    148       3.0479      1.00000
    149       3.0726      1.00000
    150       3.0726      1.00000
    151       3.1085      1.00000
    152       3.2260      1.00000
    153       3.2365      1.00000
    154       3.2365      1.00000
    155       3.4798      1.00000
    156       3.4798      1.00000
    157       3.5760      1.00000
    158       3.6294      1.00000
    159       3.9165      1.00000
    160       3.9421      1.00000
    161       3.9421      1.00000
    162       4.0805      1.00000
    163       4.0805      1.00000
    164       4.1554      1.00000
    165       4.2032      1.00000
    166       4.2211      1.00000
    167       4.2211      1.00000
    168       4.4538      1.00000
    169       4.4592      1.00000
    170       4.4592      1.00000
    171       4.6951      1.00000
    172       4.7400      1.00000
    173       4.7400      1.00000
    174       4.7893      1.00000
    175       4.7893      1.00000
    176       4.8248      1.00000
    177       5.1146      1.00000
    178       5.1146      1.00000
    179       5.1687      1.00000
    180       5.1687      1.00000
    181       5.1802      1.00000
    182       5.3193      1.00000
    183       5.3193      1.00000
    184       5.3230      1.00000
    185       5.3720      1.00000
    186       5.5798      1.00000
    187       5.5985      1.00000
    188       5.5985      1.00000
    189       5.6232      1.00000
    190       5.6232      1.00000
    191       5.6313      1.00000
    192       5.6337      1.00000
    193       5.6495      1.00000
    194       5.6495      1.00000
    195       5.6596      1.00000
    196       5.6635      1.00000
    197       5.6635      1.00000
    198       5.6659      1.00000
    199       5.6681      1.00000
    200       5.6681      1.00000
    201       5.6926      1.00000
    202       5.7070      1.00000
    203       5.7070      1.00000
    204       5.7520      1.00000
    205       5.7520      1.00000
    206       5.7698      1.00000
    207       5.7718      1.00000
    208       5.7931      1.00000
    209       5.7931      1.00000
    210       5.8916      1.00000
    211       5.8916      1.00000
    212       5.9258      1.00000
    213       6.0005      1.00000
    214       6.0005      1.00000
    215       6.0662      1.00000
    216       6.1536      1.00000
    217       6.1536      1.00000
    218       6.1772      1.00000
    219       6.2647      1.00000
    220       6.2647      1.00000
    221       6.2726      1.00000
    222       6.3730      1.00000
    223       6.3730      1.00000
    224       6.3812      1.00000
    225       6.5630      1.18575
    226       6.6016      1.20007
    227       6.6016      1.20918
    228       6.6162      1.18702
    229       6.6282      0.82307
    230       6.6282      0.81992
    231       6.7493      0.47019
    232       6.7493      0.39287
    233       6.8075      0.20930
    234       6.9386      0.01919
    235       6.9386      0.01721
    236       6.9807      0.00095
    237       7.9826      0.00000
    238       7.9826      0.00000
    239       7.9998      0.00000
    240       8.0268      0.00000
    241       8.0268      0.00000
    242       8.0588      0.00000
    243       8.0822      0.00000
    244       8.1111      0.00000
    245       8.1275      0.00000
    246       8.1275      0.00000
    247       8.1739      0.00000
    248       8.1739      0.00000
    249       8.2152      0.00000
    250       8.2152      0.00000
    251       8.2362      0.00000
    252       8.4276      0.00000
    253       8.4276      0.00000
    254       8.4662      0.00000
    255       8.4708      0.00000
    256       8.4708      0.00000
    257       8.8964      0.00000
    258       8.9169      0.00000
    259       9.1658      0.00000
    260       9.1658      0.00000
    261       9.7770      0.00000
    262      10.7953      0.00000
    263      10.9021      0.00000
    264      10.9021      0.00000
    265      10.9994      0.00000
    266      10.9994      0.00000
    267      11.0723      0.00000
    268      11.2665      0.00000
    269      11.2665      0.00000
    270      11.3241      0.00000
    271      11.3784      0.00000
    272      11.3784      0.00000
    273      11.7140      0.00000
    274      11.7140      0.00000
    275      11.7347      0.00000
    276      12.0101      0.00000
    277      12.0764      0.00000
    278      12.0764      0.00000
    279      12.0891      0.00000
    280      12.3910      0.00000
    281      12.4395      0.00000
    282      12.4395      0.00000
    283      12.5094      0.00000
    284      12.6935      0.00000
    285      12.6935      0.00000
    286      12.7265      0.00000
    287      12.8012      0.00000
    288      12.8012      0.00000
    289      12.9092      0.00000
    290      13.0058      0.00000
    291      13.0058      0.00000
    292      13.0317      0.00000
    293      13.0317      0.00000
    294      13.0383      0.00000
    295      13.0588      0.00000
    296      13.0709      0.00000
    297      13.0709      0.00000
    298      13.1273      0.00000
    299      13.1273      0.00000
    300      13.3014      0.00000
    301      13.3014      0.00000
    302      13.3755      0.00000
    303      13.5405      0.00000
    304      13.5405      0.00000
    305      13.6534      0.00000
    306      13.7171      0.00000
    307      13.7740      0.00000
    308      13.7740      0.00000
    309      13.9319      0.00000
    310      13.9319      0.00000
    311      14.7202      0.00000
    312      14.7202      0.00000
    313      14.8170      0.00000
    314      14.8529      0.00000
    315      14.8659      0.00000
    316      14.8673      0.00000
    317      14.8673      0.00000
    318      14.9292      0.00000
    319      14.9292      0.00000
    320      15.0110      0.00000
    321      15.2832      0.00000
    322      15.2846      0.00000
    323      15.3179      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6600      1.00000
      2     -51.6594      1.00000
      3     -51.6594      1.00000
      4     -51.6583      1.00000
      5     -51.6582      1.00000
      6     -51.6577      1.00000
      7     -51.6228      1.00000
      8     -51.6225      1.00000
      9     -51.6225      1.00000
     10     -51.6203      1.00000
     11     -51.6203      1.00000
     12     -51.6199      1.00000
     13     -51.6032      1.00000
     14     -51.5995      1.00000
     15     -51.5995      1.00000
     16     -51.5978      1.00000
     17     -51.5977      1.00000
     18     -51.5976      1.00000
     19     -51.5897      1.00000
     20     -51.5886      1.00000
     21     -51.5886      1.00000
     22     -51.5875      1.00000
     23     -51.5875      1.00000
     24     -51.5868      1.00000
     25     -51.5848      1.00000
     26     -51.5846      1.00000
     27     -51.5845      1.00000
     28     -51.5838      1.00000
     29     -51.5836      1.00000
     30     -51.5833      1.00000
     31     -51.5826      1.00000
     32     -51.5807      1.00000
     33     -51.5806      1.00000
     34     -51.5770      1.00000
     35     -51.5770      1.00000
     36     -51.5756      1.00000
     37     -51.5646      1.00000
     38     -51.5646      1.00000
     39     -51.5646      1.00000
     40     -51.5339      1.00000
     41     -51.5332      1.00000
     42     -51.5332      1.00000
     43     -51.5219      1.00000
     44     -51.5211      1.00000
     45     -51.5211      1.00000
     46     -51.5210      1.00000
     47     -51.5210      1.00000
     48     -51.5209      1.00000
     49      -8.5545      1.00000
     50      -8.5100      1.00000
     51      -7.9005      1.00000
     52      -7.9003      1.00000
     53      -7.8477      1.00000
     54      -7.8052      1.00000
     55      -7.3678      1.00000
     56      -7.2825      1.00000
     57      -7.1829      1.00000
     58      -7.0854      1.00000
     59      -7.0656      1.00000
     60      -6.9660      1.00000
     61      -6.7347      1.00000
     62      -6.7153      1.00000
     63      -6.6995      1.00000
     64      -6.6410      1.00000
     65      -6.6259      1.00000
     66      -6.6188      1.00000
     67      -6.5651      1.00000
     68      -6.4646      1.00000
     69      -6.4471      1.00000
     70      -6.3818      1.00000
     71      -6.3476      1.00000
     72      -6.3269      1.00000
     73      -6.2976      1.00000
     74      -6.2900      1.00000
     75      -6.2484      1.00000
     76      -6.1252      1.00000
     77      -5.9550      1.00000
     78      -5.9261      1.00000
     79      -5.8807      1.00000
     80      -5.8457      1.00000
     81      -1.0608      1.00000
     82      -1.0008      1.00000
     83      -0.5428      1.00000
     84      -0.4091      1.00000
     85       0.0011      1.00000
     86       0.0648      1.00000
     87       0.1284      1.00000
     88       0.1763      1.00000
     89       0.2001      1.00000
     90       0.2076      1.00000
     91       0.2511      1.00000
     92       0.2574      1.00000
     93       0.3105      1.00000
     94       0.3142      1.00000
     95       0.5170      1.00000
     96       0.5551      1.00000
     97       0.5635      1.00000
     98       0.9738      1.00000
     99       1.1168      1.00000
    100       1.1788      1.00000
    101       1.2457      1.00000
    102       1.2473      1.00000
    103       1.3227      1.00000
    104       1.3686      1.00000
    105       1.3889      1.00000
    106       1.4786      1.00000
    107       1.4811      1.00000
    108       1.4942      1.00000
    109       1.5293      1.00000
    110       1.5303      1.00000
    111       1.7524      1.00000
    112       1.7952      1.00000
    113       1.7986      1.00000
    114       1.8076      1.00000
    115       1.8280      1.00000
    116       1.8520      1.00000
    117       1.8743      1.00000
    118       1.8971      1.00000
    119       1.9004      1.00000
    120       2.1412      1.00000
    121       2.2805      1.00000
    122       2.3311      1.00000
    123       2.3312      1.00000
    124       2.3432      1.00000
    125       2.3797      1.00000
    126       2.4271      1.00000
    127       2.4334      1.00000
    128       2.4696      1.00000
    129       2.5476      1.00000
    130       2.5764      1.00000
    131       2.5903      1.00000
    132       2.6090      1.00000
    133       2.6184      1.00000
    134       2.6195      1.00000
    135       2.6502      1.00000
    136       2.6715      1.00000
    137       2.6866      1.00000
    138       2.7372      1.00000
    139       2.8417      1.00000
    140       2.8493      1.00000
    141       2.9389      1.00000
    142       2.9704      1.00000
    143       2.9854      1.00000
    144       3.0143      1.00000
    145       3.0653      1.00000
    146       3.0893      1.00000
    147       3.1035      1.00000
    148       3.1368      1.00000
    149       3.1616      1.00000
    150       3.1911      1.00000
    151       3.2438      1.00000
    152       3.2597      1.00000
    153       3.4095      1.00000
    154       3.4426      1.00000
    155       3.4478      1.00000
    156       3.4652      1.00000
    157       3.5602      1.00000
    158       3.7481      1.00000
    159       3.8847      1.00000
    160       3.9033      1.00000
    161       3.9265      1.00000
    162       4.0175      1.00000
    163       4.0470      1.00000
    164       4.0478      1.00000
    165       4.1289      1.00000
    166       4.1341      1.00000
    167       4.1467      1.00000
    168       4.1560      1.00000
    169       4.2748      1.00000
    170       4.2925      1.00000
    171       4.3048      1.00000
    172       4.3542      1.00000
    173       4.7684      1.00000
    174       4.7696      1.00000
    175       4.9002      1.00000
    176       4.9200      1.00000
    177       5.1188      1.00000
    178       5.1247      1.00000
    179       5.2780      1.00000
    180       5.3328      1.00000
    181       5.3456      1.00000
    182       5.3655      1.00000
    183       5.3756      1.00000
    184       5.4025      1.00000
    185       5.4449      1.00000
    186       5.4569      1.00000
    187       5.4760      1.00000
    188       5.5180      1.00000
    189       5.5304      1.00000
    190       5.5379      1.00000
    191       5.5913      1.00000
    192       5.5979      1.00000
    193       5.6064      1.00000
    194       5.6065      1.00000
    195       5.6305      1.00000
    196       5.6368      1.00000
    197       5.6548      1.00000
    198       5.6602      1.00000
    199       5.6717      1.00000
    200       5.6734      1.00000
    201       5.6823      1.00000
    202       5.6920      1.00000
    203       5.6956      1.00000
    204       5.7244      1.00000
    205       5.7287      1.00000
    206       5.7502      1.00000
    207       5.7601      1.00000
    208       5.7794      1.00000
    209       5.8125      1.00000
    210       5.8131      1.00000
    211       5.8479      1.00000
    212       5.9343      1.00000
    213       5.9650      1.00000
    214       5.9831      1.00000
    215       5.9913      1.00000
    216       6.0987      1.00000
    217       6.1279      1.00000
    218       6.1390      1.00000
    219       6.1855      1.00000
    220       6.1996      1.00000
    221       6.2426      1.00000
    222       6.2939      1.00000
    223       6.3455      1.00000
    224       6.3737      1.00000
    225       6.7681      1.01851
    226       6.8132      0.89298
    227       6.8261      0.85988
    228       6.9184      0.56056
    229       7.1758      0.03945
    230       7.1765      0.03916
    231       7.1786      0.02058
    232       7.2273      0.00932
    233       7.3063     -0.00276
    234       7.3345     -0.00078
    235       7.3683     -0.00096
    236       7.3691     -0.00006
    237       7.4866      0.00000
    238       7.4968      0.00000
    239       7.5421      0.00000
    240       7.6052      0.00000
    241       7.6508      0.00000
    242       7.6515      0.00000
    243       7.6537      0.00000
    244       7.7406      0.00000
    245       7.9360      0.00000
    246       7.9447      0.00000
    247       7.9588      0.00000
    248       8.0327      0.00000
    249       8.0886      0.00000
    250       8.0922      0.00000
    251       8.1761      0.00000
    252       8.2270      0.00000
    253       8.2436      0.00000
    254       8.2613      0.00000
    255       8.3287      0.00000
    256       8.4273      0.00000
    257       9.5532      0.00000
    258       9.7738      0.00000
    259       9.9521      0.00000
    260      10.0561      0.00000
    261      10.1697      0.00000
    262      10.2481      0.00000
    263      10.3375      0.00000
    264      10.4267      0.00000
    265      10.4452      0.00000
    266      10.6678      0.00000
    267      11.1422      0.00000
    268      11.1936      0.00000
    269      11.2652      0.00000
    270      11.2886      0.00000
    271      11.5060      0.00000
    272      11.5693      0.00000
    273      11.6465      0.00000
    274      11.6517      0.00000
    275      11.7665      0.00000
    276      11.8896      0.00000
    277      11.9234      0.00000
    278      12.0887      0.00000
    279      12.1493      0.00000
    280      12.3832      0.00000
    281      12.4774      0.00000
    282      12.6339      0.00000
    283      12.6602      0.00000
    284      12.7582      0.00000
    285      12.8149      0.00000
    286      12.8347      0.00000
    287      12.8571      0.00000
    288      12.8967      0.00000
    289      12.9015      0.00000
    290      12.9136      0.00000
    291      12.9729      0.00000
    292      13.0293      0.00000
    293      13.0951      0.00000
    294      13.1006      0.00000
    295      13.1645      0.00000
    296      13.2559      0.00000
    297      13.2643      0.00000
    298      13.2849      0.00000
    299      13.3251      0.00000
    300      13.3387      0.00000
    301      13.3448      0.00000
    302      13.4809      0.00000
    303      13.5791      0.00000
    304      13.6289      0.00000
    305      13.6369      0.00000
    306      13.8007      0.00000
    307      13.8160      0.00000
    308      13.9106      0.00000
    309      13.9213      0.00000
    310      13.9302      0.00000
    311      14.0237      0.00000
    312      14.0640      0.00000
    313      14.2270      0.00000
    314      14.2790      0.00000
    315      14.2946      0.00000
    316      14.3388      0.00000
    317      14.4109      0.00000
    318      14.4171      0.00000
    319      14.5273      0.00000
    320      14.6682      0.00000
    321      14.7066      0.00000
    322      14.9013      0.00000
    323      14.9081      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6600      1.00000
      2     -51.6595      1.00000
      3     -51.6594      1.00000
      4     -51.6582      1.00000
      5     -51.6582      1.00000
      6     -51.6577      1.00000
      7     -51.6228      1.00000
      8     -51.6225      1.00000
      9     -51.6225      1.00000
     10     -51.6203      1.00000
     11     -51.6203      1.00000
     12     -51.6199      1.00000
     13     -51.6032      1.00000
     14     -51.5995      1.00000
     15     -51.5995      1.00000
     16     -51.5978      1.00000
     17     -51.5977      1.00000
     18     -51.5976      1.00000
     19     -51.5897      1.00000
     20     -51.5886      1.00000
     21     -51.5886      1.00000
     22     -51.5876      1.00000
     23     -51.5875      1.00000
     24     -51.5868      1.00000
     25     -51.5848      1.00000
     26     -51.5846      1.00000
     27     -51.5845      1.00000
     28     -51.5838      1.00000
     29     -51.5836      1.00000
     30     -51.5833      1.00000
     31     -51.5826      1.00000
     32     -51.5807      1.00000
     33     -51.5806      1.00000
     34     -51.5770      1.00000
     35     -51.5770      1.00000
     36     -51.5756      1.00000
     37     -51.5646      1.00000
     38     -51.5646      1.00000
     39     -51.5646      1.00000
     40     -51.5339      1.00000
     41     -51.5332      1.00000
     42     -51.5332      1.00000
     43     -51.5219      1.00000
     44     -51.5211      1.00000
     45     -51.5211      1.00000
     46     -51.5210      1.00000
     47     -51.5210      1.00000
     48     -51.5209      1.00000
     49      -8.3431      1.00000
     50      -8.3357      1.00000
     51      -8.3280      1.00000
     52      -8.2706      1.00000
     53      -7.5811      1.00000
     54      -7.5470      1.00000
     55      -7.5300      1.00000
     56      -7.4264      1.00000
     57      -7.1050      1.00000
     58      -7.1020      1.00000
     59      -7.0717      1.00000
     60      -6.8979      1.00000
     61      -6.6639      1.00000
     62      -6.6555      1.00000
     63      -6.6111      1.00000
     64      -6.6018      1.00000
     65      -6.5958      1.00000
     66      -6.5688      1.00000
     67      -6.5301      1.00000
     68      -6.5282      1.00000
     69      -6.4520      1.00000
     70      -6.4191      1.00000
     71      -6.4074      1.00000
     72      -6.3675      1.00000
     73      -6.3482      1.00000
     74      -6.2738      1.00000
     75      -6.2549      1.00000
     76      -6.1288      1.00000
     77      -5.9601      1.00000
     78      -5.9367      1.00000
     79      -5.9001      1.00000
     80      -5.8576      1.00000
     81      -0.7870      1.00000
     82      -0.7450      1.00000
     83      -0.6683      1.00000
     84      -0.5746      1.00000
     85      -0.3300      1.00000
     86      -0.2940      1.00000
     87      -0.2300      1.00000
     88       0.2472      1.00000
     89       0.3129      1.00000
     90       0.3358      1.00000
     91       0.3473      1.00000
     92       0.4477      1.00000
     93       0.6369      1.00000
     94       0.6732      1.00000
     95       0.6888      1.00000
     96       0.7260      1.00000
     97       0.8300      1.00000
     98       0.9181      1.00000
     99       0.9248      1.00000
    100       0.9836      1.00000
    101       1.1463      1.00000
    102       1.1586      1.00000
    103       1.1626      1.00000
    104       1.1735      1.00000
    105       1.2101      1.00000
    106       1.2245      1.00000
    107       1.2707      1.00000
    108       1.2868      1.00000
    109       1.3202      1.00000
    110       1.3454      1.00000
    111       1.4210      1.00000
    112       1.5785      1.00000
    113       1.9179      1.00000
    114       1.9655      1.00000
    115       1.9753      1.00000
    116       1.9766      1.00000
    117       2.0104      1.00000
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    120       2.1427      1.00000
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    122       2.2910      1.00000
    123       2.3386      1.00000
    124       2.4813      1.00000
    125       2.5006      1.00000
    126       2.5514      1.00000
    127       2.5528      1.00000
    128       2.5695      1.00000
    129       2.6239      1.00000
    130       2.6453      1.00000
    131       2.6865      1.00000
    132       2.7138      1.00000
    133       2.7143      1.00000
    134       2.7377      1.00000
    135       2.7426      1.00000
    136       2.7446      1.00000
    137       2.7738      1.00000
    138       2.7879      1.00000
    139       2.7898      1.00000
    140       2.7917      1.00000
    141       2.8163      1.00000
    142       2.8548      1.00000
    143       2.8878      1.00000
    144       2.9098      1.00000
    145       2.9433      1.00000
    146       3.0278      1.00000
    147       3.0515      1.00000
    148       3.0561      1.00000
    149       3.0936      1.00000
    150       3.1017      1.00000
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    152       3.2239      1.00000
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    162       4.0412      1.00000
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    174       4.8933      1.00000
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    177       5.2104      1.00000
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    180       5.2506      1.00000
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    182       5.3305      1.00000
    183       5.3435      1.00000
    184       5.4047      1.00000
    185       5.4293      1.00000
    186       5.4627      1.00000
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    188       5.4842      1.00000
    189       5.5552      1.00000
    190       5.5749      1.00000
    191       5.5855      1.00000
    192       5.6002      1.00000
    193       5.6162      1.00000
    194       5.6196      1.00000
    195       5.6462      1.00000
    196       5.6492      1.00000
    197       5.6553      1.00000
    198       5.6635      1.00000
    199       5.6669      1.00000
    200       5.6736      1.00000
    201       5.6858      1.00000
    202       5.6912      1.00000
    203       5.6980      1.00000
    204       5.6984      1.00000
    205       5.7054      1.00000
    206       5.7189      1.00000
    207       5.7330      1.00000
    208       5.7410      1.00000
    209       5.7672      1.00000
    210       5.8686      1.00000
    211       5.9056      1.00000
    212       5.9206      1.00000
    213       5.9336      1.00000
    214       5.9369      1.00000
    215       5.9456      1.00000
    216       5.9881      1.00000
    217       6.0059      1.00000
    218       6.0093      1.00000
    219       6.0254      1.00000
    220       6.0436      1.00000
    221       6.2162      1.00000
    222       6.2227      1.00000
    223       6.2689      1.00000
    224       6.3812      1.00000
    225       7.1526      0.24255
    226       7.1949      0.10407
    227       7.2026      0.07817
    228       7.2170     -0.01521
    229       7.2657     -0.00252
    230       7.2679     -0.00297
    231       7.3935     -0.02921
    232       7.3975     -0.01966
    233       7.4367     -0.01241
    234       7.5015     -0.00248
    235       7.5073     -0.00206
    236       7.5197     -0.00016
    237       7.5965      0.00000
    238       7.6034      0.00000
    239       7.6140      0.00000
    240       7.6361      0.00000
    241       7.6761      0.00000
    242       7.6975      0.00000
    243       7.7145      0.00000
    244       7.7175      0.00000
    245       7.7208      0.00000
    246       7.7260      0.00000
    247       7.7278      0.00000
    248       7.7598      0.00000
    249       7.8038      0.00000
    250       7.8680      0.00000
    251       7.8825      0.00000
    252       8.0173      0.00000
    253       8.0904      0.00000
    254       8.0996      0.00000
    255       8.2603      0.00000
    256       8.2789      0.00000
    257       9.9751      0.00000
    258      10.0479      0.00000
    259      10.0808      0.00000
    260      10.1442      0.00000
    261      10.2123      0.00000
    262      10.3217      0.00000
    263      10.4029      0.00000
    264      10.5234      0.00000
    265      10.6298      0.00000
    266      10.6493      0.00000
    267      10.7262      0.00000
    268      10.8320      0.00000
    269      10.8828      0.00000
    270      10.9485      0.00000
    271      11.1068      0.00000
    272      11.1333      0.00000
    273      11.1342      0.00000
    274      11.3210      0.00000
    275      11.4433      0.00000
    276      11.7771      0.00000
    277      11.9612      0.00000
    278      12.0815      0.00000
    279      12.1774      0.00000
    280      12.1885      0.00000
    281      12.3174      0.00000
    282      12.4176      0.00000
    283      12.5389      0.00000
    284      12.6045      0.00000
    285      12.8161      0.00000
    286      12.8448      0.00000
    287      12.8458      0.00000
    288      12.8808      0.00000
    289      12.8940      0.00000
    290      12.9711      0.00000
    291      13.0008      0.00000
    292      13.0125      0.00000
    293      13.1504      0.00000
    294      13.1809      0.00000
    295      13.2940      0.00000
    296      13.3083      0.00000
    297      13.3541      0.00000
    298      13.3980      0.00000
    299      13.4024      0.00000
    300      13.4577      0.00000
    301      13.4599      0.00000
    302      13.4788      0.00000
    303      13.4940      0.00000
    304      13.5965      0.00000
    305      13.6631      0.00000
    306      13.6937      0.00000
    307      13.7704      0.00000
    308      13.8075      0.00000
    309      13.8223      0.00000
    310      13.8434      0.00000
    311      13.9338      0.00000
    312      14.0521      0.00000
    313      14.2922      0.00000
    314      14.3491      0.00000
    315      14.4058      0.00000
    316      14.5634      0.00000
    317      14.5902      0.00000
    318      14.6166      0.00000
    319      14.8840      0.00000
    320      14.8998      0.00000
    321      15.0190      0.00000
    322      15.0389      0.00000
    323      15.1164      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6599      1.00000
      2     -51.6595      1.00000
      3     -51.6595      1.00000
      4     -51.6582      1.00000
      5     -51.6582      1.00000
      6     -51.6577      1.00000
      7     -51.6228      1.00000
      8     -51.6225      1.00000
      9     -51.6225      1.00000
     10     -51.6203      1.00000
     11     -51.6203      1.00000
     12     -51.6199      1.00000
     13     -51.6032      1.00000
     14     -51.5995      1.00000
     15     -51.5995      1.00000
     16     -51.5978      1.00000
     17     -51.5976      1.00000
     18     -51.5976      1.00000
     19     -51.5897      1.00000
     20     -51.5886      1.00000
     21     -51.5886      1.00000
     22     -51.5875      1.00000
     23     -51.5875      1.00000
     24     -51.5868      1.00000
     25     -51.5849      1.00000
     26     -51.5845      1.00000
     27     -51.5845      1.00000
     28     -51.5837      1.00000
     29     -51.5837      1.00000
     30     -51.5833      1.00000
     31     -51.5828      1.00000
     32     -51.5806      1.00000
     33     -51.5806      1.00000
     34     -51.5770      1.00000
     35     -51.5770      1.00000
     36     -51.5756      1.00000
     37     -51.5646      1.00000
     38     -51.5646      1.00000
     39     -51.5646      1.00000
     40     -51.5339      1.00000
     41     -51.5332      1.00000
     42     -51.5332      1.00000
     43     -51.5219      1.00000
     44     -51.5211      1.00000
     45     -51.5211      1.00000
     46     -51.5209      1.00000
     47     -51.5209      1.00000
     48     -51.5209      1.00000
     49      -8.2646      1.00000
     50      -8.2646      1.00000
     51      -8.2617      1.00000
     52      -8.2379      1.00000
     53      -7.8112      1.00000
     54      -7.7850      1.00000
     55      -7.7850      1.00000
     56      -7.5330      1.00000
     57      -6.8527      1.00000
     58      -6.8527      1.00000
     59      -6.7940      1.00000
     60      -6.7709      1.00000
     61      -6.6201      1.00000
     62      -6.6201      1.00000
     63      -6.5892      1.00000
     64      -6.5848      1.00000
     65      -6.5848      1.00000
     66      -6.5451      1.00000
     67      -6.5451      1.00000
     68      -6.5265      1.00000
     69      -6.4786      1.00000
     70      -6.4786      1.00000
     71      -6.4155      1.00000
     72      -6.4155      1.00000
     73      -6.3646      1.00000
     74      -6.3646      1.00000
     75      -6.3425      1.00000
     76      -6.1837      1.00000
     77      -5.9559      1.00000
     78      -5.9559      1.00000
     79      -5.9168      1.00000
     80      -5.8994      1.00000
     81      -0.7154      1.00000
     82      -0.6530      1.00000
     83      -0.6530      1.00000
     84      -0.4663      1.00000
     85      -0.4003      1.00000
     86      -0.4003      1.00000
     87      -0.3724      1.00000
     88       0.3862      1.00000
     89       0.4252      1.00000
     90       0.4252      1.00000
     91       0.4490      1.00000
     92       0.4996      1.00000
     93       0.4996      1.00000
     94       0.5239      1.00000
     95       0.5516      1.00000
     96       0.5516      1.00000
     97       0.9567      1.00000
     98       0.9567      1.00000
     99       0.9741      1.00000
    100       0.9846      1.00000
    101       0.9846      1.00000
    102       0.9900      1.00000
    103       1.0395      1.00000
    104       1.0395      1.00000
    105       1.1829      1.00000
    106       1.1829      1.00000
    107       1.2936      1.00000
    108       1.4316      1.00000
    109       1.6826      1.00000
    110       1.6826      1.00000
    111       1.7630      1.00000
    112       1.8560      1.00000
    113       1.8912      1.00000
    114       1.9058      1.00000
    115       1.9058      1.00000
    116       1.9522      1.00000
    117       1.9522      1.00000
    118       1.9876      1.00000
    119       1.9876      1.00000
    120       2.0069      1.00000
    121       2.3504      1.00000
    122       2.3533      1.00000
    123       2.3533      1.00000
    124       2.4407      1.00000
    125       2.4439      1.00000
    126       2.4439      1.00000
    127       2.5123      1.00000
    128       2.5328      1.00000
    129       2.5328      1.00000
    130       2.5338      1.00000
    131       2.5849      1.00000
    132       2.5849      1.00000
    133       2.5879      1.00000
    134       2.5879      1.00000
    135       2.6438      1.00000
    136       2.6488      1.00000
    137       2.6488      1.00000
    138       2.6655      1.00000
    139       2.6851      1.00000
    140       2.6851      1.00000
    141       2.7953      1.00000
    142       2.8754      1.00000
    143       2.8844      1.00000
    144       2.8844      1.00000
    145       2.9566      1.00000
    146       2.9566      1.00000
    147       3.0102      1.00000
    148       3.0212      1.00000
    149       3.0212      1.00000
    150       3.0570      1.00000
    151       3.0570      1.00000
    152       3.0578      1.00000
    153       3.4235      1.00000
    154       3.4235      1.00000
    155       3.5256      1.00000
    156       3.5537      1.00000
    157       3.7479      1.00000
    158       3.7479      1.00000
    159       3.7895      1.00000
    160       3.8133      1.00000
    161       3.8133      1.00000
    162       4.0720      1.00000
    163       4.0720      1.00000
    164       4.1568      1.00000
    165       4.4714      1.00000
    166       4.5860      1.00000
    167       4.5972      1.00000
    168       4.5972      1.00000
    169       4.8483      1.00000
    170       4.8547      1.00000
    171       4.8547      1.00000
    172       4.9190      1.00000
    173       4.9190      1.00000
    174       4.9680      1.00000
    175       4.9680      1.00000
    176       4.9916      1.00000
    177       5.1727      1.00000
    178       5.1727      1.00000
    179       5.1928      1.00000
    180       5.2129      1.00000
    181       5.2129      1.00000
    182       5.2260      1.00000
    183       5.2260      1.00000
    184       5.2290      1.00000
    185       5.3374      1.00000
    186       5.3374      1.00000
    187       5.3558      1.00000
    188       5.4045      1.00000
    189       5.5422      1.00000
    190       5.5443      1.00000
    191       5.5443      1.00000
    192       5.5710      1.00000
    193       5.5710      1.00000
    194       5.5781      1.00000
    195       5.6037      1.00000
    196       5.6244      1.00000
    197       5.6244      1.00000
    198       5.6461      1.00000
    199       5.6461      1.00000
    200       5.6496      1.00000
    201       5.6568      1.00000
    202       5.6633      1.00000
    203       5.6704      1.00000
    204       5.6704      1.00000
    205       5.7680      1.00000
    206       5.7680      1.00000
    207       5.7820      1.00000
    208       5.7820      1.00000
    209       5.7893      1.00000
    210       5.9080      1.00000
    211       5.9105      1.00000
    212       5.9162      1.00000
    213       5.9162      1.00000
    214       5.9393      1.00000
    215       5.9393      1.00000
    216       5.9485      1.00000
    217       5.9767      1.00000
    218       5.9767      1.00000
    219       6.0307      1.00000
    220       6.0307      1.00000
    221       6.0520      1.00000
    222       6.0520      1.00000
    223       6.0619      1.00000
    224       6.0946      1.00000
    225       7.0875      0.30908
    226       7.1318      0.16518
    227       7.1318      0.15595
    228       7.3419     -0.08696
    229       7.3491     -0.02857
    230       7.3491     -0.02820
    231       7.3734     -0.02496
    232       7.4709     -0.03070
    233       7.4709     -0.01730
    234       7.4894     -0.00258
    235       7.4894     -0.00221
    236       7.5276     -0.00018
    237       7.5462      0.00000
    238       7.5462      0.00000
    239       7.5686      0.00000
    240       7.5961      0.00000
    241       7.5961      0.00000
    242       7.7563      0.00000
    243       7.7563      0.00000
    244       7.7705      0.00000
    245       7.8655      0.00000
    246       7.9393      0.00000
    247       7.9393      0.00000
    248       7.9546      0.00000
    249       8.1451      0.00000
    250       8.1451      0.00000
    251       8.1472      0.00000
    252       8.1550      0.00000
    253       8.1550      0.00000
    254       8.3438      0.00000
    255       8.3651      0.00000
    256       8.3651      0.00000
    257       9.4345      0.00000
    258       9.5649      0.00000
    259       9.5649      0.00000
    260       9.5961      0.00000
    261      10.1025      0.00000
    262      10.2406      0.00000
    263      10.2406      0.00000
    264      10.2938      0.00000
    265      10.3195      0.00000
    266      10.3195      0.00000
    267      10.4960      0.00000
    268      10.4960      0.00000
    269      10.5297      0.00000
    270      10.9418      0.00000
    271      10.9418      0.00000
    272      11.0704      0.00000
    273      11.4947      0.00000
    274      11.6090      0.00000
    275      11.6090      0.00000
    276      11.6949      0.00000
    277      11.6949      0.00000
    278      11.7393      0.00000
    279      11.8039      0.00000
    280      11.9349      0.00000
    281      11.9349      0.00000
    282      11.9733      0.00000
    283      12.0201      0.00000
    284      12.0201      0.00000
    285      12.2379      0.00000
    286      12.4041      0.00000
    287      12.4041      0.00000
    288      12.4433      0.00000
    289      12.7625      0.00000
    290      12.8470      0.00000
    291      12.8470      0.00000
    292      13.4533      0.00000
    293      13.4533      0.00000
    294      13.4550      0.00000
    295      13.5010      0.00000
    296      13.5696      0.00000
    297      13.5745      0.00000
    298      13.5745      0.00000
    299      13.6258      0.00000
    300      13.6258      0.00000
    301      13.6277      0.00000
    302      13.8648      0.00000
    303      13.8648      0.00000
    304      13.9780      0.00000
    305      13.9780      0.00000
    306      14.0830      0.00000
    307      14.1636      0.00000
    308      14.1636      0.00000
    309      14.5694      0.00000
    310      14.5694      0.00000
    311      14.6421      0.00000
    312      14.7080      0.00000
    313      14.7161      0.00000
    314      14.7161      0.00000
    315      14.7979      0.00000
    316      14.8349      0.00000
    317      14.8395      0.00000
    318      14.8395      0.00000
    319      15.0599      0.00000
    320      15.0621      0.00000
    321      15.0822      0.00000
    322      15.0953      0.00000
    323      15.1086      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.503  14.495   0.000   0.000   0.000   0.000   0.000   0.000
 14.495  24.709   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.983   0.000   0.000   5.731   0.000   0.000
  0.000   0.000   0.000   1.983   0.000   0.000   5.731   0.000
  0.000   0.000   0.000   0.000   1.983   0.000   0.000   5.731
  0.000   0.000   5.731   0.000   0.000  16.469   0.000   0.000
  0.000   0.000   0.000   5.731   0.000   0.000  16.469   0.000
  0.000   0.000   0.000   0.000   5.731   0.000   0.000  16.469
 pseudopotential strength for first ion, spin component:           2
  8.503  14.494   0.000   0.000   0.000   0.000   0.000   0.000
 14.494  24.709   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.983   0.000   0.000   5.731   0.000   0.000
  0.000   0.000   0.000   1.983   0.000   0.000   5.731   0.000
  0.000   0.000   0.000   0.000   1.983   0.000   0.000   5.731
  0.000   0.000   5.731   0.000   0.000  16.468   0.000   0.000
  0.000   0.000   0.000   5.731   0.000   0.000  16.468   0.000
  0.000   0.000   0.000   0.000   5.731   0.000   0.000  16.468
 total augmentation occupancy for first ion, spin component:           1
  3.677  -1.024   0.000   0.000  -0.004   0.000   0.000   0.001
 -1.024   0.341  -0.000  -0.000   0.001  -0.000  -0.000  -0.000
  0.000  -0.000   1.214   0.003  -0.003  -0.086  -0.000   0.000
  0.000  -0.000   0.003   1.214  -0.003  -0.000  -0.086   0.000
 -0.004   0.001  -0.003  -0.003   1.225   0.000   0.000  -0.087
  0.000  -0.000  -0.086  -0.000   0.000   0.007   0.000  -0.000
  0.000  -0.000  -0.000  -0.086   0.000   0.000   0.007  -0.000
  0.001  -0.000   0.000   0.000  -0.087  -0.000  -0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  0.003  -0.001  -0.001  -0.001  -0.000   0.000   0.000   0.000
 -0.001   0.001  -0.001  -0.001   0.000  -0.000  -0.000  -0.000
 -0.001  -0.001   0.001  -0.000  -0.002  -0.000   0.000   0.000
 -0.001  -0.001  -0.000   0.001  -0.002   0.000  -0.000   0.000
 -0.000   0.000  -0.002  -0.002   0.001   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.387   0.361   0.000   0.748
    2        0.387   0.362   0.000   0.748
    3        0.385   0.360   0.000   0.745
    4        0.386   0.361   0.000   0.747
    5        0.386   0.362   0.000   0.748
    6        0.386   0.362   0.000   0.748
    7        0.397   0.361   0.000   0.758
    8        0.420   6.525   7.388  14.333
    9        0.418   6.519   7.393  14.330
   10        0.413   6.512   7.409  14.334
   11        0.412   6.511   7.428  14.351
   12        0.418   6.515   7.404  14.337
   13        0.418   6.519   7.386  14.323
   14        0.419   6.524   7.463  14.406
   15        0.417   6.518   7.466  14.401
   16        0.413   6.512   7.415  14.340
   17        0.419   6.524   7.471  14.414
   18        0.420   6.524   7.382  14.327
   19        0.418   6.516   7.406  14.340
   20        0.421   6.524   7.394  14.339
   21        0.420   6.525   7.408  14.353
   22        0.413   6.511   7.435  14.358
   23        0.417   6.514   7.456  14.388
   24        1.328   2.403   0.000   3.731
   25        1.327   2.386   0.000   3.713
   26        1.340   2.325   0.000   3.665
   27        1.327   2.380   0.000   3.707
   28        1.328   2.404   0.000   3.733
   29        1.328   2.384   0.000   3.712
   30        1.329   2.403   0.000   3.732
   31        1.360   2.294   0.000   3.654
   32        1.329   2.387   0.000   3.716
   33        1.327   2.386   0.000   3.713
   34        1.328   2.386   0.000   3.714
   35        1.328   2.386   0.000   3.714
   36        1.329   2.379   0.000   3.708
   37        1.360   2.296   0.000   3.655
   38        1.330   2.388   0.000   3.718
   39        1.327   2.381   0.000   3.708
   40        1.329   2.380   0.000   3.709
   41        1.326   2.388   0.000   3.714
   42        1.329   2.386   0.000   3.715
   43        1.360   2.297   0.000   3.657
   44        1.329   2.385   0.000   3.714
   45        1.327   2.380   0.000   3.707
   46        1.329   2.388   0.000   3.717
   47        1.327   2.385   0.000   3.712
   48        1.329   2.389   0.000   3.718
   49        1.329   2.386   0.000   3.715
   50        1.329   2.381   0.000   3.710
   51        1.328   2.386   0.000   3.714
   52        1.359   2.293   0.000   3.652
   53        1.328   2.382   0.000   3.710
   54        1.327   2.387   0.000   3.713
   55        1.327   2.386   0.000   3.713
--------------------------------------------------
tot         52.030 182.764 118.704 353.498
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.000   0.001
    2        0.001   0.000   0.000   0.001
    3        0.000   0.000   0.000   0.000
    4        0.001   0.000   0.000   0.001
    5        0.001   0.001   0.000   0.001
    6        0.000   0.000   0.000   0.001
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.013  -0.013
    9       -0.000   0.000   0.014   0.014
   10       -0.000   0.000   0.001   0.001
   11        0.000   0.001   0.080   0.080
   12        0.000   0.000   0.040   0.041
   13       -0.000   0.000   0.024   0.024
   14       -0.000  -0.000  -0.015  -0.015
   15       -0.000   0.000   0.018   0.018
   16       -0.000  -0.000  -0.007  -0.007
   17       -0.000  -0.000  -0.013  -0.014
   18       -0.000  -0.000  -0.015  -0.015
   19        0.000   0.000   0.031   0.032
   20       -0.000  -0.000  -0.013  -0.013
   21       -0.000  -0.000  -0.009  -0.010
   22       -0.000  -0.000   0.000   0.000
   23        0.000   0.000   0.036   0.036
   24       -0.000  -0.000   0.000  -0.000
   25        0.001  -0.001   0.000   0.000
   26       -0.001  -0.000   0.000  -0.001
   27        0.001  -0.001   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.001
   29        0.001  -0.000   0.000   0.001
   30       -0.000  -0.000   0.000  -0.001
   31       -0.000  -0.002   0.000  -0.002
   32        0.001  -0.000   0.000   0.001
   33        0.000  -0.001   0.000  -0.000
   34        0.000  -0.001   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.001
   36        0.001  -0.001   0.000  -0.000
   37        0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.001
   39        0.000  -0.001   0.000  -0.000
   40        0.001  -0.000   0.000   0.001
   41       -0.000  -0.000   0.000  -0.000
   42        0.001  -0.000   0.000   0.001
   43        0.000  -0.001   0.000  -0.001
   44        0.000   0.000   0.000   0.000
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48        0.001  -0.000   0.000   0.000
   49       -0.000   0.000   0.000  -0.000
   50        0.001  -0.000   0.000   0.001
   51        0.000  -0.001   0.000  -0.000
   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   0.001
   55        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.012  -0.009   0.157   0.160
 
    CHARGE:  cpu time    0.7211: real time    0.7251
    FORLOC:  cpu time    0.0565: real time    0.0569
    FORNL :  cpu time    4.6493: real time    4.6783
    STRESS:  cpu time   13.8410: real time   13.9293
    FORCOR:  cpu time    0.3637: real time    0.3657
    FORHAR:  cpu time    0.0895: real time    0.0900
    MIXING:  cpu time    0.0097: 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   -9869.78652 -9869.78652 -9869.78652    40.92549   -40.92549    40.92549
  Hartree  7607.44334  7607.44334  7607.44334    19.56503   -19.56503    19.56503
  E(xc)   -2320.47897 -2320.47897 -2320.47897    -0.06473     0.06473    -0.06473
  Local   -5118.96491 -5118.96491 -5118.96491   -59.33479    59.33479   -59.33479
  n-local  1922.74187  1926.83404  1931.73384     1.78191    -1.68144     1.74115
  augment  1768.76964  1768.76964  1768.76964     0.24886    -0.24886     0.24886
  Kinetic  4719.51307  4741.73662  4748.44584    -2.06643     2.44186    -2.20871
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.55813     0.55813     0.55813     0.83569    -0.83569     0.83569
  in kB       1.00986     1.00986     1.00986     1.51207    -1.51207     1.51207
  external pressure =        1.01 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.602725095  9.602725095  9.602725095     0.104137106  0.104137106  0.104137106


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.713E+00 -.608E+00 -.608E+00   0.660E+00 0.583E+00 0.583E+00   0.616E-01 0.149E-01 0.149E-01   -.633E-03 -.500E-03 -.500E-03
   0.265E+01 0.243E+01 0.243E+01   -.287E+01 -.265E+01 -.265E+01   0.219E+00 0.239E+00 0.239E+00   0.597E-03 0.413E-03 0.413E-03
   0.608E+00 -.608E+00 0.713E+00   -.583E+00 0.583E+00 -.660E+00   -.149E-01 0.149E-01 -.616E-01   0.500E-03 -.500E-03 0.633E-03
   0.608E+00 0.713E+00 -.608E+00   -.583E+00 -.660E+00 0.583E+00   -.149E-01 -.616E-01 0.149E-01   0.500E-03 0.633E-03 -.500E-03
   -.243E+01 -.265E+01 0.243E+01   0.265E+01 0.287E+01 -.265E+01   -.239E+00 -.219E+00 0.239E+00   -.413E-03 -.597E-03 0.413E-03
   -.243E+01 0.243E+01 -.265E+01   0.265E+01 -.265E+01 0.287E+01   -.239E+00 0.239E+00 -.219E+00   -.413E-03 0.413E-03 -.597E-03
   -.103E+02 0.103E+02 0.103E+02   0.983E+01 -.983E+01 -.983E+01   0.124E+01 -.124E+01 -.124E+01   0.420E-03 -.420E-03 -.420E-03
   0.361E+02 0.212E+02 0.341E+02   -.363E+02 -.188E+02 -.341E+02   0.159E+00 -.240E+01 0.584E-01   -.110E-02 -.250E-02 -.127E-02
   -.405E+02 -.185E+02 0.405E+02   0.407E+02 0.160E+02 -.407E+02   -.190E+00 0.250E+01 0.190E+00   -.472E-02 -.100E-02 0.472E-02
   0.328E+01 -.328E+01 -.458E+01   -.311E+01 0.311E+01 0.595E+01   -.195E+00 0.195E+00 -.129E+01   0.533E-02 -.533E-02 0.232E-03
   0.192E+01 -.192E+01 -.192E+01   -.208E+01 0.208E+01 0.208E+01   0.161E+00 -.161E+00 -.161E+00   -.721E-03 0.721E-03 0.721E-03
   0.387E+02 -.387E+02 -.233E+02   -.389E+02 0.389E+02 0.202E+02   0.126E+00 -.126E+00 0.306E+01   -.143E-02 0.143E-02 0.346E-02
   -.405E+02 0.405E+02 -.185E+02   0.407E+02 -.407E+02 0.160E+02   -.190E+00 0.190E+00 0.250E+01   -.472E-02 0.472E-02 -.100E-02
   -.212E+02 -.361E+02 0.341E+02   0.188E+02 0.363E+02 -.341E+02   0.240E+01 -.159E+00 0.584E-01   0.250E-02 0.110E-02 -.127E-02
   0.185E+02 0.405E+02 0.405E+02   -.160E+02 -.407E+02 -.407E+02   -.250E+01 0.190E+00 0.190E+00   0.100E-02 0.472E-02 0.472E-02
   0.328E+01 -.458E+01 -.328E+01   -.311E+01 0.595E+01 0.311E+01   -.195E+00 -.129E+01 0.195E+00   0.533E-02 0.232E-03 -.533E-02
   -.212E+02 0.341E+02 -.361E+02   0.188E+02 -.341E+02 0.363E+02   0.240E+01 0.584E-01 -.159E+00   0.250E-02 -.127E-02 0.110E-02
   0.361E+02 0.341E+02 0.212E+02   -.363E+02 -.341E+02 -.188E+02   0.159E+00 0.584E-01 -.240E+01   -.110E-02 -.127E-02 -.250E-02
   0.387E+02 -.233E+02 -.387E+02   -.389E+02 0.202E+02 0.389E+02   0.126E+00 0.306E+01 -.126E+00   -.143E-02 0.346E-02 0.143E-02
   -.341E+02 -.361E+02 0.212E+02   0.341E+02 0.363E+02 -.188E+02   -.584E-01 -.159E+00 -.240E+01   0.127E-02 0.110E-02 -.250E-02
   -.341E+02 0.212E+02 -.361E+02   0.341E+02 -.188E+02 0.363E+02   -.584E-01 -.240E+01 -.159E+00   0.127E-02 -.250E-02 0.110E-02
   0.458E+01 -.328E+01 -.328E+01   -.595E+01 0.311E+01 0.311E+01   0.129E+01 0.195E+00 0.195E+00   -.232E-03 -.533E-02 -.533E-02
   0.233E+02 -.387E+02 -.387E+02   -.202E+02 0.389E+02 0.389E+02   -.306E+01 -.126E+00 -.126E+00   -.346E-02 0.143E-02 0.143E-02
   -.180E+03 -.181E+03 0.180E+03   0.180E+03 0.181E+03 -.180E+03   -.397E+00 0.540E+00 0.397E+00   -.110E-02 -.980E-03 0.110E-02
   0.190E+03 -.190E+03 0.197E+03   -.190E+03 0.190E+03 -.197E+03   0.108E+00 -.108E+00 -.296E+00   0.470E-03 -.470E-03 0.432E-02
   0.200E+03 -.200E+03 -.200E+03   -.201E+03 0.201E+03 0.201E+03   0.316E+00 -.316E+00 -.316E+00   0.221E-02 -.221E-02 -.221E-02
   -.197E+03 -.190E+03 -.190E+03   0.197E+03 0.190E+03 0.190E+03   0.296E+00 -.108E+00 -.108E+00   -.432E-02 -.470E-03 -.470E-03
   -.180E+03 0.180E+03 -.181E+03   0.180E+03 -.180E+03 0.181E+03   -.397E+00 0.397E+00 0.540E+00   -.110E-02 0.110E-02 -.980E-03
   0.190E+03 0.197E+03 -.190E+03   -.190E+03 -.197E+03 0.190E+03   0.108E+00 -.296E+00 -.108E+00   0.470E-03 0.432E-02 -.470E-03
   0.181E+03 0.180E+03 0.180E+03   -.181E+03 -.180E+03 -.180E+03   -.540E+00 0.397E+00 0.397E+00   0.980E-03 0.110E-02 0.110E-02
   -.222E+03 0.222E+03 0.222E+03   0.225E+03 -.225E+03 -.225E+03   -.340E+01 0.340E+01 0.340E+01   -.174E-02 0.174E-02 0.174E-02
   -.176E+03 -.175E+03 0.189E+03   0.176E+03 0.175E+03 -.188E+03   -.681E-01 -.322E-01 -.410E+00   -.148E-02 0.213E-02 -.542E-03
   -.190E+03 -.193E+03 -.195E+03   0.190E+03 0.193E+03 0.195E+03   -.849E-01 -.126E+00 0.249E+00   0.261E-02 0.105E-02 -.723E-03
   -.176E+03 0.189E+03 -.175E+03   0.176E+03 -.188E+03 0.175E+03   -.681E-01 -.410E+00 -.322E-01   -.148E-02 -.542E-03 0.213E-02
   -.190E+03 0.196E+03 0.190E+03   0.190E+03 -.196E+03 -.190E+03   -.138E+00 -.384E+00 0.138E+00   0.230E-02 0.152E-02 -.230E-02
   0.192E+03 0.192E+03 0.192E+03   -.192E+03 -.192E+03 -.192E+03   -.136E+00 -.319E-01 -.319E-01   0.475E-02 0.976E-03 0.976E-03
   0.222E+03 0.220E+03 -.222E+03   -.225E+03 -.224E+03 0.225E+03   0.336E+01 0.328E+01 -.336E+01   -.846E-03 -.777E-03 0.846E-03
   0.188E+03 -.177E+03 -.177E+03   -.188E+03 0.177E+03 0.177E+03   -.455E+00 -.508E-01 -.508E-01   0.214E-02 0.156E-02 0.156E-02
   0.195E+03 -.193E+03 0.190E+03   -.195E+03 0.193E+03 -.190E+03   -.249E+00 -.126E+00 0.849E-01   0.723E-03 0.105E-02 -.261E-02
   -.192E+03 -.192E+03 0.192E+03   0.192E+03 0.192E+03 -.192E+03   0.319E-01 0.136E+00 -.319E-01   -.976E-03 -.475E-02 0.976E-03
   -.190E+03 0.190E+03 0.196E+03   0.190E+03 -.190E+03 -.196E+03   -.138E+00 0.138E+00 -.384E+00   0.230E-02 -.230E-02 0.152E-02
   0.175E+03 0.176E+03 0.189E+03   -.175E+03 -.176E+03 -.188E+03   0.322E-01 0.681E-01 -.410E+00   -.213E-02 0.148E-02 -.542E-03
   0.222E+03 -.222E+03 0.220E+03   -.225E+03 0.225E+03 -.224E+03   0.336E+01 -.336E+01 0.328E+01   -.846E-03 0.846E-03 -.777E-03
   0.177E+03 -.188E+03 -.177E+03   -.177E+03 0.188E+03 0.177E+03   0.508E-01 0.455E+00 -.508E-01   -.156E-02 -.214E-02 0.156E-02
   0.195E+03 0.190E+03 -.193E+03   -.195E+03 -.190E+03 0.193E+03   -.249E+00 0.849E-01 -.126E+00   0.723E-03 -.261E-02 0.105E-02
   -.189E+03 0.176E+03 -.175E+03   0.188E+03 -.176E+03 0.175E+03   0.410E+00 0.681E-01 -.322E-01   0.542E-03 0.148E-02 0.213E-02
   -.190E+03 -.195E+03 -.193E+03   0.190E+03 0.195E+03 0.193E+03   -.849E-01 0.249E+00 -.126E+00   0.261E-02 -.723E-03 0.105E-02
   -.189E+03 -.175E+03 0.176E+03   0.188E+03 0.175E+03 -.176E+03   0.410E+00 -.322E-01 0.681E-01   0.542E-03 0.213E-02 0.148E-02
   0.177E+03 -.177E+03 -.188E+03   -.177E+03 0.177E+03 0.188E+03   0.508E-01 -.508E-01 0.455E+00   -.156E-02 0.156E-02 -.214E-02
   -.192E+03 0.192E+03 -.192E+03   0.192E+03 -.192E+03 0.192E+03   0.319E-01 -.319E-01 0.136E+00   -.976E-03 0.976E-03 -.475E-02
   0.175E+03 0.189E+03 0.176E+03   -.175E+03 -.188E+03 -.176E+03   0.322E-01 -.410E+00 0.681E-01   -.213E-02 -.542E-03 0.148E-02
   -.220E+03 -.222E+03 -.222E+03   0.224E+03 0.225E+03 0.225E+03   -.328E+01 -.336E+01 -.336E+01   0.777E-03 0.846E-03 0.846E-03
   -.196E+03 0.190E+03 0.190E+03   0.196E+03 -.190E+03 -.190E+03   0.384E+00 0.138E+00 0.138E+00   -.152E-02 -.230E-02 -.230E-02
   0.193E+03 0.190E+03 -.195E+03   -.193E+03 -.190E+03 0.195E+03   0.126E+00 0.849E-01 0.249E+00   -.105E-02 -.261E-02 -.723E-03
   0.193E+03 -.195E+03 0.190E+03   -.193E+03 0.195E+03 -.190E+03   0.126E+00 0.249E+00 0.849E-01   -.105E-02 -.723E-03 -.261E-02
 -----------------------------------------------------------------------------------------------
   -.932E+00 0.932E+00 0.932E+00   -.455E-12 -.171E-12 -.455E-12   0.933E+00 -.933E+00 -.933E+00   -.850E-03 0.850E-03 0.850E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00028     -0.00055     -0.00055         0.007864     -0.010653     -0.010653
      2.38356      7.18530      7.18530         0.002043      0.027564      0.027564
      4.80191     -0.00055      4.80164         0.010653     -0.010653     -0.007864
      4.80191      4.80164     -0.00055         0.010653     -0.007864     -0.010653
      7.21878      2.41780      7.18530        -0.027564     -0.002043      0.027564
      7.21878      7.18530      2.41780        -0.027564      0.027564     -0.002043
      2.14301      2.65835      2.65835         0.762685     -0.762685     -0.762685
      1.21983      1.21070      6.02609        -0.043592     -0.036735      0.071173
      8.38066      8.39113      6.02343         0.004566      0.004021     -0.004566
      3.60713      1.19423      8.41324        -0.023383      0.023383      0.072627
      5.99805      8.40604      8.40604        -0.001219      0.001219      0.001219
      1.22391      3.57745      8.38716        -0.006664      0.006664     -0.039999
      8.38066      6.02343      8.39113         0.004566     -0.004566      0.004021
      3.59066      3.58154      6.02609         0.036735      0.043592      0.071173
      6.01296      6.02343      6.02343        -0.004021     -0.004566     -0.004566
      3.60713      8.41324      1.19423        -0.023383      0.072627      0.023383
      3.59066      6.02609      3.58154         0.036735      0.071173      0.043592
      1.21983      6.02609      1.21070        -0.043592      0.071173     -0.036735
      1.22391      8.38716      3.57745        -0.006664     -0.039999      0.006664
      8.37800      3.58154      1.21070        -0.071173      0.043592     -0.036735
      8.37800      1.21070      3.58154        -0.071173     -0.036735      0.043592
      5.99085      1.19423      1.19423        -0.072627      0.023383      0.023383
      6.01693      3.57745      3.57745         0.039999      0.006664      0.006664
      1.03836      1.07590      3.76300        -0.155122     -0.008551      0.155122
      6.12738      8.27671      6.14280        -0.000480      0.000480      0.006309
      3.71057      1.09079      1.09079        -0.205598      0.205598      0.205598
      8.26129      8.27671      8.27671        -0.006309      0.000480      0.000480
      1.03836      3.76300      1.07590        -0.155122      0.155122     -0.008551
      6.12738      6.14280      8.27671        -0.000480      0.006309      0.000480
      3.72546      3.76300      3.76300         0.008551      0.155122      0.155122
      8.24039      6.16370      6.16370        -0.000320      0.000320      0.000320
      1.06071      5.86220      8.51166         0.006939      0.027523     -0.030521
      3.47575      8.27652      3.45880         0.023997      0.033243     -0.033409
      1.06071      8.51166      5.86220         0.006939     -0.030521      0.027523
      3.47627      6.14133      1.32509         0.018168      0.010064     -0.018168
      3.72415      8.52656      8.52656         0.018566      0.031645      0.031645
      1.36289      6.16167      3.43847         0.010343     -0.058534     -0.010343
      3.71020      5.86285      5.86285         0.005634      0.056801      0.056801
      1.34256      8.27652      1.32561         0.033409      0.033243     -0.023997
      5.87753      1.07722      8.52656        -0.031645     -0.018566      0.031645
      3.47627      1.32509      6.14133         0.018168     -0.018168      0.010064
      8.54188      3.74065      8.51166        -0.027523     -0.006939     -0.030521
      1.36289      3.43847      6.16167         0.010343     -0.010343     -0.058534
      8.54124      1.09117      5.86285        -0.056801     -0.005634      0.056801
      1.34256      1.32561      8.27652         0.033409     -0.023997      0.033243
      5.89243      3.74065      5.86220         0.030521     -0.006939      0.027523
      3.47575      3.45880      8.27652         0.023997     -0.033409      0.033243
      5.89243      5.86220      3.74065         0.030521      0.027523     -0.006939
      8.54124      5.86285      1.09117        -0.056801      0.056801     -0.005634
      5.87753      8.52656      1.07722        -0.031645      0.031645     -0.018566
      8.54188      8.51166      3.74065        -0.027523     -0.030521     -0.006939
      8.24242      3.43847      3.43847         0.058534     -0.010343     -0.010343
      8.26276      1.32509      1.32509        -0.010064     -0.018168     -0.018168
      6.12757      1.32561      3.45880        -0.033243     -0.023997     -0.033409
      6.12757      3.45880      1.32561        -0.033243     -0.033409     -0.023997
 -----------------------------------------------------------------------------------
    total drift:                                0.000105     -0.000106     -0.000105


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.91324232 eV

  energy  without entropy=     -299.91324232  energy(sigma->0) =     -299.91324232
 
 d Force = 0.6468886E-01[ 0.343E-01, 0.951E-01]  d Energy = 0.6710232E-01-0.241E-02
 d Force =-0.2049383E+02[-0.209E+02,-0.201E+02]  d Ewald  =-0.2049642E+02 0.260E-02


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


    POTLOK:  cpu time    0.3413: real time    0.3432


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


  energy of chain is (eV)         0.000000 for this image         0.000000
  tangential force (eV/A)        -1.257437
  left and right image   0.421290  0.417727 A
 TANGENT                                        CHAIN-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00018     -0.00134     -0.00134         0.000232     -0.001681     -0.001681
     -0.00013      0.00124      0.00124        -0.000158      0.001556      0.001556
      0.00134     -0.00134     -0.00018         0.001681     -0.001681     -0.000232
      0.00134     -0.00018     -0.00134         0.001681     -0.000232     -0.001681
     -0.00124      0.00013      0.00124        -0.001556      0.000158      0.001556
     -0.00124      0.00124      0.00013        -0.001556      0.001556      0.000158
     -0.57424      0.57424      0.57424        -0.722077      0.722077      0.722077
     -0.00585     -0.00578      0.00222        -0.007361     -0.007274      0.002785
     -0.00006      0.00093      0.00006        -0.000071      0.001163      0.000071
      0.00942     -0.00942      0.01672         0.011842     -0.011842      0.021020
     -0.00071      0.00071      0.00071        -0.000888      0.000888      0.000888
      0.00223     -0.00223     -0.00315         0.002809     -0.002809     -0.003960
     -0.00006      0.00006      0.00093        -0.000071      0.000071      0.001163
      0.00578      0.00585      0.00222         0.007274      0.007361      0.002785
     -0.00093      0.00006      0.00006        -0.001163      0.000071      0.000071
      0.00942      0.01672     -0.00942         0.011842      0.021020     -0.011842
      0.00578      0.00222      0.00585         0.007274      0.002785      0.007361
     -0.00585      0.00222     -0.00578        -0.007361      0.002785     -0.007274
      0.00223     -0.00315     -0.00223         0.002809     -0.003960     -0.002809
     -0.00222      0.00585     -0.00578        -0.002785      0.007361     -0.007274
     -0.00222     -0.00578      0.00585        -0.002785     -0.007274      0.007361
     -0.01672     -0.00942     -0.00942        -0.021020     -0.011842     -0.011842
      0.00315     -0.00223     -0.00223         0.003960     -0.002809     -0.002809
     -0.02971     -0.03023      0.02971        -0.037357     -0.038007      0.037357
     -0.00046      0.00046     -0.00100        -0.000578      0.000578     -0.001258
      0.00090     -0.00090     -0.00090         0.001126     -0.001126     -0.001126
      0.00100      0.00046      0.00046         0.001258      0.000578      0.000578
     -0.02971      0.02971     -0.03023        -0.037357      0.037357     -0.038007
     -0.00046     -0.00100      0.00046        -0.000578     -0.001258      0.000578
      0.03023      0.02971      0.02971         0.038007      0.037357      0.037357
      0.00000     -0.00000     -0.00000         0.000005     -0.000005     -0.000005
      0.00049      0.00086      0.00075         0.000613      0.001079      0.000943
      0.00029      0.00005     -0.00112         0.000366      0.000064     -0.001410
      0.00049      0.00075      0.00086         0.000613      0.000943      0.001079
      0.00083     -0.00369     -0.00083         0.001048     -0.004634     -0.001048
      0.00149      0.00315      0.00315         0.001873      0.003964      0.003964
      0.00089     -0.01454     -0.00089         0.001125     -0.018280     -0.001125
      0.00025      0.00216      0.00216         0.000309      0.002715      0.002715
      0.00112      0.00005     -0.00029         0.001410      0.000064     -0.000366
     -0.00315     -0.00149      0.00315        -0.003964     -0.001873      0.003964
      0.00083     -0.00083     -0.00369         0.001048     -0.001048     -0.004634
     -0.00086     -0.00049      0.00075        -0.001079     -0.000613      0.000943
      0.00089     -0.00089     -0.01454         0.001125     -0.001125     -0.018280
     -0.00216     -0.00025      0.00216        -0.002715     -0.000309      0.002715
      0.00112     -0.00029      0.00005         0.001410     -0.000366      0.000064
     -0.00075     -0.00049      0.00086        -0.000943     -0.000613      0.001079
      0.00029     -0.00112      0.00005         0.000366     -0.001410      0.000064
     -0.00075      0.00086     -0.00049        -0.000943      0.001079     -0.000613
     -0.00216      0.00216     -0.00025        -0.002715      0.002715     -0.000309
     -0.00315      0.00315     -0.00149        -0.003964      0.003964     -0.001873
     -0.00086      0.00075     -0.00049        -0.001079      0.000943     -0.000613
      0.01454     -0.00089     -0.00089         0.018280     -0.001125     -0.001125
      0.00369     -0.00083     -0.00083         0.004634     -0.001048     -0.001048
     -0.00005     -0.00029     -0.00112        -0.000064     -0.000366     -0.001410
     -0.00005     -0.00112     -0.00029        -0.000064     -0.001410     -0.000366
 -----------------------------------------------------------------------------------
 CHAIN + TOTAL  (eV/Angst)
 ----------------------------------------------
      0.00810     -0.01233     -0.01233
      0.00188      0.02912      0.02912
      0.01233     -0.01233     -0.00810
      0.01233     -0.00810     -0.01233
     -0.02912     -0.00188      0.02912
     -0.02912      0.02912     -0.00188
      0.04061     -0.04061     -0.04061
     -0.05095     -0.04401      0.07396
      0.00449      0.00518     -0.00449
     -0.01154      0.01154      0.09365
     -0.00211      0.00211      0.00211
     -0.00385      0.00385     -0.04396
      0.00449     -0.00449      0.00518
      0.04401      0.05095      0.07396
     -0.00518     -0.00449     -0.00449
     -0.01154      0.09365      0.01154
      0.04401      0.07396      0.05095
     -0.05095      0.07396     -0.04401
     -0.00385     -0.04396      0.00385
     -0.07396      0.05095     -0.04401
     -0.07396     -0.04401      0.05095
     -0.09365      0.01154      0.01154
      0.04396      0.00385      0.00385
     -0.19248     -0.04656      0.19248
     -0.00106      0.00106      0.00505
     -0.20447      0.20447      0.20447
     -0.00505      0.00106      0.00106
     -0.19248      0.19248     -0.04656
     -0.00106      0.00505      0.00106
      0.04656      0.19248      0.19248
     -0.00032      0.00032      0.00032
      0.00755      0.02860     -0.02958
      0.02436      0.03331     -0.03482
      0.00755     -0.02958      0.02860
      0.01922      0.00543     -0.01922
      0.02044      0.03561      0.03561
      0.01147     -0.07681     -0.01147
      0.00594      0.05952      0.05952
      0.03482      0.03331     -0.02436
     -0.03561     -0.02044      0.03561
      0.01922     -0.01922      0.00543
     -0.02860     -0.00755     -0.02958
      0.01147     -0.01147     -0.07681
     -0.05952     -0.00594      0.05952
      0.03482     -0.02436      0.03331
      0.02958     -0.00755      0.02860
      0.02436     -0.03482      0.03331
      0.02958      0.02860     -0.00755
     -0.05952      0.05952     -0.00594
     -0.03561      0.03561     -0.02044
     -0.02860     -0.02958     -0.00755
      0.07681     -0.01147     -0.01147
     -0.00543     -0.01922     -0.01922
     -0.03331     -0.02436     -0.03482
     -0.03331     -0.03482     -0.02436
 ----------------------------------------------
 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   98.2712: real time   98.6624
    FEWALD:  cpu time    0.0013: real time    0.0013

 real space projection operators:
  total allocation   :      16169.48 KBytes
  max/ min on nodes  :       1379.25       1314.59

    ORTHCH:  cpu time    1.9054: real time    1.9184
     LOOP+:  cpu time  397.1492: real time  399.3433


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


    POTLOK:  cpu time    0.3454: real time    0.3489
    SETDIJ:  cpu time    0.0282: real time    0.0283
     EDDAV:  cpu time   25.3297: real time   25.4755
 BZINTS: Fermi energy:  6.994819;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532585
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6985: real time    0.7023
    MIXING:  cpu time    0.0058: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time   26.4108: real time   26.5641

 eigenvalue-minimisations  :  7563
 total energy-change (2. order) : 0.7241403E-01  (-0.2913275E+00)
 number of electron     452.9999991 magnetization       0.1839085
 augmentation part      131.9890807 magnetization       0.1297546

 Broyden mixing:
  rms(total) = 0.98448E-01    rms(broyden)= 0.98011E-01
  rms(prec ) = 0.10406E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29612.30409082
  -Hartree energ DENC   =    -22819.56946251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49822536
  PAW double counting   =     63385.11080172   -66228.99981474
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.58246197
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.84082089 eV

  energy without entropy =     -299.84082089  energy(sigma->0) =     -299.84082089


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




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


    POTLOK:  cpu time    0.3096: real time    0.3116
    SETDIJ:  cpu time    0.0271: real time    0.0272
     EDDAV:  cpu time   19.7238: real time   19.8423
 BZINTS: Fermi energy:  6.992952;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.533794
       DOS:  cpu time    0.0031: real time    0.0032
    CHARGE:  cpu time    0.6996: real time    0.7033
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time   20.7699: real time   20.8944

 eigenvalue-minimisations  :  5560
 total energy-change (2. order) :-0.1002452E+00  (-0.1024594E+00)
 number of electron     452.9999991 magnetization       0.1828449
 augmentation part      132.0132384 magnetization       0.1292417

 Broyden mixing:
  rms(total) = 0.55287E-01    rms(broyden)= 0.55256E-01
  rms(prec ) = 0.69244E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7162
  0.7162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29612.30409082
  -Hartree energ DENC   =    -22819.13057805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.48073221
  PAW double counting   =     63406.04175603   -66249.81302494
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.22184255
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.94106607 eV

  energy without entropy =     -299.94106607  energy(sigma->0) =     -299.94106607


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




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


    POTLOK:  cpu time    0.3067: real time    0.3085
    SETDIJ:  cpu time    0.0277: real time    0.0278
     EDDAV:  cpu time   21.8634: real time   21.9913
 BZINTS: Fermi energy:  6.995458;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527950
       DOS:  cpu time    0.0030: real time    0.0031
    CHARGE:  cpu time    0.6954: real time    0.6993
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time   22.9036: real time   23.0374

 eigenvalue-minimisations  :  6328
 total energy-change (2. order) :-0.5108977E-02  (-0.6060413E-02)
 number of electron     452.9999991 magnetization       0.1820467
 augmentation part      131.9757984 magnetization       0.1317168

 Broyden mixing:
  rms(total) = 0.11891E+00    rms(broyden)= 0.11886E+00
  rms(prec ) = 0.17061E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4647
  0.7537  0.1756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29612.30409082
  -Hartree energ DENC   =    -22820.07191342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50922619
  PAW double counting   =     63398.25759883   -66242.22464907
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.11832882
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.94617504 eV

  energy without entropy =     -299.94617504  energy(sigma->0) =     -299.94617504


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




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


    POTLOK:  cpu time    0.3111: real time    0.3130
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time   21.1470: real time   21.2815
 BZINTS: Fermi energy:  6.995317;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532690
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6990: real time    0.7026
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time   22.1945: real time   22.3347

 eigenvalue-minimisations  :  6104
 total energy-change (2. order) : 0.5230352E-02  (-0.2806787E-02)
 number of electron     452.9999991 magnetization       0.1820829
 augmentation part      131.9800561 magnetization       0.1272218

 Broyden mixing:
  rms(total) = 0.36689E-01    rms(broyden)= 0.36595E-01
  rms(prec ) = 0.45334E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5096
  0.6901  0.6901  0.1486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29612.30409082
  -Hartree energ DENC   =    -22819.86559964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.50366461
  PAW double counting   =     63395.19600220   -66239.13579089
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.34111222
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.94094469 eV

  energy without entropy =     -299.94094469  energy(sigma->0) =     -299.94094469


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




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


    POTLOK:  cpu time    0.3399: real time    0.3420
    SETDIJ:  cpu time    0.0275: real time    0.0276
     EDDAV:  cpu time   21.2143: real time   21.3418
 BZINTS: Fermi energy:  6.993654;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.534228
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6986: real time    0.7023
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time   22.2907: real time   22.4243

 eigenvalue-minimisations  :  6120
 total energy-change (2. order) :-0.2111086E-02  (-0.8108765E-03)
 number of electron     452.9999991 magnetization       0.1797921
 augmentation part      132.0046460 magnetization       0.1309622

 Broyden mixing:
  rms(total) = 0.50199E-01    rms(broyden)= 0.50171E-01
  rms(prec ) = 0.69614E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5895
  1.0250  1.0250  0.1340  0.1742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29612.30409082
  -Hartree energ DENC   =    -22819.22056145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.48537223
  PAW double counting   =     63391.07845691   -66234.90008032
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.08813439
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.94305578 eV

  energy without entropy =     -299.94305578  energy(sigma->0) =     -299.94305578


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




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


    POTLOK:  cpu time    0.3084: real time    0.3105
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time   21.4317: real time   21.5638
 BZINTS: Fermi energy:  6.991381;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532517
       DOS:  cpu time    0.0031: real time    0.0032
    CHARGE:  cpu time    0.6964: real time    0.7005
    MIXING:  cpu time    0.0079: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time   22.4743: real time   22.6128

 eigenvalue-minimisations  :  6192
 total energy-change (2. order) : 0.2061645E-02  (-0.5186053E-03)
 number of electron     452.9999991 magnetization       0.1784279
 augmentation part      132.0274845 magnetization       0.1263904

 Broyden mixing:
  rms(total) = 0.22663E-01    rms(broyden)= 0.22633E-01
  rms(prec ) = 0.28799E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6471
  1.2374  1.2374  0.4615  0.1691  0.1303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29612.30409082
  -Hartree energ DENC   =    -22818.59482775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.46775054
  PAW double counting   =     63382.92859890   -66226.63051093
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.81389614
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.94099413 eV

  energy without entropy =     -299.94099413  energy(sigma->0) =     -299.94099413


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




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


    POTLOK:  cpu time    0.3165: real time    0.3188
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time   22.6615: real time   22.7968
 BZINTS: Fermi energy:  6.994675;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.533464
       DOS:  cpu time    0.0033: real time    0.0033
    CHARGE:  cpu time    0.7147: real time    0.7186
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time   23.7310: real time   23.8727

 eigenvalue-minimisations  :  6664
 total energy-change (2. order) :-0.3302825E-03  (-0.1612001E-03)
 number of electron     452.9999991 magnetization       0.1768437
 augmentation part      131.9910964 magnetization       0.1242685

 Broyden mixing:
  rms(total) = 0.20205E-01    rms(broyden)= 0.20194E-01
  rms(prec ) = 0.27169E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6846
  1.4661  1.4661  0.6715  0.2082  0.1658  0.1297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29612.30409082
  -Hartree energ DENC   =    -22819.59924639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49616888
  PAW double counting   =     63380.92056653   -66224.79688744
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.66381724
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.94132441 eV

  energy without entropy =     -299.94132441  energy(sigma->0) =     -299.94132441


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




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


    POTLOK:  cpu time    0.3293: real time    0.3316
    SETDIJ:  cpu time    0.0278: real time    0.0279
     EDDAV:  cpu time   21.6771: real time   21.8071
 BZINTS: Fermi energy:  6.996597;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.533217
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7203: real time    0.7250
    MIXING:  cpu time    0.0087: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time   22.7662: real time   22.9034

 eigenvalue-minimisations  :  6312
 total energy-change (2. order) : 0.1761354E-03  (-0.1354509E-03)
 number of electron     452.9999991 magnetization       0.1748546
 augmentation part      131.9666013 magnetization       0.1241999

 Broyden mixing:
  rms(total) = 0.13013E-01    rms(broyden)= 0.13002E-01
  rms(prec ) = 0.17970E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7093
  2.1593  1.1332  0.8120  0.3834  0.1296  0.1851  0.1628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29612.30409082
  -Hartree energ DENC   =    -22820.21340797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.51334943
  PAW double counting   =     63377.88115318   -66221.87076839
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.95336576
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.94114828 eV

  energy without entropy =     -299.94114828  energy(sigma->0) =     -299.94114828


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




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


    POTLOK:  cpu time    0.3203: real time    0.3229
    SETDIJ:  cpu time    0.0275: real time    0.0276
     EDDAV:  cpu time   21.1521: real time   21.2855
 BZINTS: Fermi energy:  6.994133;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.533161
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.7127: real time    0.7171
    MIXING:  cpu time    0.0096: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time   22.2251: real time   22.3656

 eigenvalue-minimisations  :  6096
 total energy-change (2. order) : 0.5833597E-04  (-0.2984952E-04)
 number of electron     452.9999991 magnetization       0.1736430
 augmentation part      131.9943255 magnetization       0.1229422

 Broyden mixing:
  rms(total) = 0.32042E-02    rms(broyden)= 0.31981E-02
  rms(prec ) = 0.35246E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7097
  2.3905  0.9040  0.9040  0.6680  0.3359  0.1296  0.1827  0.1627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29612.30409082
  -Hartree energ DENC   =    -22819.40592466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49051005
  PAW double counting   =     63373.76470078   -66217.62110534
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.87116202
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.94108994 eV

  energy without entropy =     -299.94108994  energy(sigma->0) =     -299.94108994


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




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


    POTLOK:  cpu time    0.3182: real time    0.3203
    SETDIJ:  cpu time    0.0279: real time    0.0280
     EDDAV:  cpu time   18.2250: real time   18.3359
 BZINTS: Fermi energy:  6.994113;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.533011
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6910: real time    0.6947
    MIXING:  cpu time    0.0080: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time   19.2732: real time   19.3902

 eigenvalue-minimisations  :  4944
 total energy-change (2. order) : 0.1425148E-03  (-0.4684575E-05)
 number of electron     452.9999991 magnetization       0.1730735
 augmentation part      131.9943576 magnetization       0.1226600

 Broyden mixing:
  rms(total) = 0.34086E-02    rms(broyden)= 0.34077E-02
  rms(prec ) = 0.44812E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6821
  2.4250  0.8613  0.8041  0.8041  0.4423  0.3270  0.1296  0.1826  0.1626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29612.30409082
  -Hartree energ DENC   =    -22819.43901227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49166193
  PAW double counting   =     63372.48430154   -66216.34300170
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.83678817
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.94094743 eV

  energy without entropy =     -299.94094743  energy(sigma->0) =     -299.94094743


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




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


    POTLOK:  cpu time    0.3047: real time    0.3067
    SETDIJ:  cpu time    0.0270: real time    0.0271
     EDDAV:  cpu time   15.1040: real time   15.1939
 BZINTS: Fermi energy:  6.994287;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.533239
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7221: real time    0.7263
    MIXING:  cpu time    0.0092: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time   16.1700: real time   16.2664

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.2104410E-03  (-0.3065097E-05)
 number of electron     452.9999991 magnetization       0.1708183
 augmentation part      131.9941493 magnetization       0.1205713

 Broyden mixing:
  rms(total) = 0.27975E-02    rms(broyden)= 0.27959E-02
  rms(prec ) = 0.35785E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7578
  2.5213  1.2706  1.2706  0.9245  0.6089  0.3358  0.1296  0.1825  0.1626  0.1719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29612.30409082
  -Hartree energ DENC   =    -22819.45250666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49202501
  PAW double counting   =     63372.23100732   -66216.09104344
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.82253134
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.94115787 eV

  energy without entropy =     -299.94115787  energy(sigma->0) =     -299.94115787


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




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


    POTLOK:  cpu time    0.2969: real time    0.2989
    SETDIJ:  cpu time    0.0267: real time    0.0269
     EDDAV:  cpu time   12.3187: real time   12.3922
 BZINTS: Fermi energy:  6.994236;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.533163
       DOS:  cpu time    0.0033: real time    0.0033
    CHARGE:  cpu time    0.7186: real time    0.7226
    MIXING:  cpu time    0.0103: real time    0.0103
    --------------------------------------------
      LOOP:  cpu time   13.3746: real time   13.4543

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.8331428E-04  (-0.8429688E-06)
 number of electron     452.9999991 magnetization       0.1689672
 augmentation part      131.9941864 magnetization       0.1192973

 Broyden mixing:
  rms(total) = 0.86750E-03    rms(broyden)= 0.86682E-03
  rms(prec ) = 0.96526E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8400
  2.6442  1.5867  1.5867  0.9027  0.9027  0.6349  0.3359  0.1296  0.1827  0.1625
  0.1714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29612.30409082
  -Hartree energ DENC   =    -22819.45750718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49201957
  PAW double counting   =     63371.76263810   -66215.62282253
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.81729376
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.94107455 eV

  energy without entropy =     -299.94107455  energy(sigma->0) =     -299.94107455


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




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


    POTLOK:  cpu time    0.3338: real time    0.3360
    SETDIJ:  cpu time    0.0280: real time    0.0281
     EDDAV:  cpu time   12.2223: real time   12.2971
 BZINTS: Fermi energy:  6.994261;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.533160
       DOS:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time   12.5873: real time   12.6645

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) : 0.8213465E-06  (-0.6852862E-06)
 number of electron     452.9999991 magnetization       0.1689672
 augmentation part      131.9941864 magnetization       0.1192973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29612.30409082
  -Hartree energ DENC   =    -22819.46431028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.49214602
  PAW double counting   =     63371.83541373   -66215.69803009
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.80818436
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.94107373 eV

  energy without entropy =     -299.94107373  energy(sigma->0) =     -299.94107373


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




 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 -74.3482       3 -74.4697       4 -74.4697       5 -74.3482
       6 -74.3482       7 -74.5136       8 -66.5888       9 -66.5572      10 -66.5616
      11 -66.5520      12 -66.5555      13 -66.5572      14 -66.5888      15 -66.5572
      16 -66.5616      17 -66.5888      18 -66.5888      19 -66.5555      20 -66.5888
      21 -66.5888      22 -66.5616      23 -66.5555      24 -85.5424      25 -85.6059
      26 -85.3066      27 -85.6059      28 -85.5424      29 -85.6059      30 -85.5424
      31 -85.0785      32 -85.4084      33 -85.6061      34 -85.4084      35 -85.5811
      36 -85.5192      37 -85.1183      38 -85.4186      39 -85.6061      40 -85.5192
      41 -85.5811      42 -85.4084      43 -85.1183      44 -85.4186      45 -85.6061
      46 -85.4084      47 -85.6061      48 -85.4084      49 -85.4186      50 -85.5192
      51 -85.4084      52 -85.1183      53 -85.5811      54 -85.6061      55 -85.6061
 
 
 
 E-fermi :   6.9943     XC(G=0): -10.6666     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6479      1.00000
      2     -51.6467      1.00000
      3     -51.6467      1.00000
      4     -51.6457      1.00000
      5     -51.6457      1.00000
      6     -51.6448      1.00000
      7     -51.6285      1.00000
      8     -51.6285      1.00000
      9     -51.6282      1.00000
     10     -51.6208      1.00000
     11     -51.6191      1.00000
     12     -51.6191      1.00000
     13     -51.6167      1.00000
     14     -51.6167      1.00000
     15     -51.6113      1.00000
     16     -51.6073      1.00000
     17     -51.6072      1.00000
     18     -51.6072      1.00000
     19     -51.6060      1.00000
     20     -51.6060      1.00000
     21     -51.6055      1.00000
     22     -51.6050      1.00000
     23     -51.6050      1.00000
     24     -51.6045      1.00000
     25     -51.6032      1.00000
     26     -51.6032      1.00000
     27     -51.6028      1.00000
     28     -51.5949      1.00000
     29     -51.5942      1.00000
     30     -51.5942      1.00000
     31     -51.5919      1.00000
     32     -51.5919      1.00000
     33     -51.5906      1.00000
     34     -51.5715      1.00000
     35     -51.5711      1.00000
     36     -51.5711      1.00000
     37     -51.5702      1.00000
     38     -51.5702      1.00000
     39     -51.5699      1.00000
     40     -51.5636      1.00000
     41     -51.5605      1.00000
     42     -51.5605      1.00000
     43     -51.5585      1.00000
     44     -51.5581      1.00000
     45     -51.5581      1.00000
     46     -51.5573      1.00000
     47     -51.5572      1.00000
     48     -51.5572      1.00000
     49      -8.7804      1.00000
     50      -7.9340      1.00000
     51      -7.9215      1.00000
     52      -7.9215      1.00000
     53      -7.8929      1.00000
     54      -7.8929      1.00000
     55      -7.7861      1.00000
     56      -7.1810      1.00000
     57      -6.9596      1.00000
     58      -6.9596      1.00000
     59      -6.8866      1.00000
     60      -6.8384      1.00000
     61      -6.8384      1.00000
     62      -6.7748      1.00000
     63      -6.7748      1.00000
     64      -6.7621      1.00000
     65      -6.7281      1.00000
     66      -6.7281      1.00000
     67      -6.6112      1.00000
     68      -6.4965      1.00000
     69      -6.4965      1.00000
     70      -6.4424      1.00000
     71      -6.3310      1.00000
     72      -6.3310      1.00000
     73      -6.2059      1.00000
     74      -6.2059      1.00000
     75      -6.1758      1.00000
     76      -6.1462      1.00000
     77      -6.0617      1.00000
     78      -5.8522      1.00000
     79      -5.8522      1.00000
     80      -5.8033      1.00000
     81      -1.5952      1.00000
     82      -0.7975      1.00000
     83      -0.2692      1.00000
     84      -0.2439      1.00000
     85      -0.2439      1.00000
     86      -0.0057      1.00000
     87      -0.0057      1.00000
     88       0.0946      1.00000
     89       0.1563      1.00000
     90       0.1563      1.00000
     91       0.4219      1.00000
     92       0.4219      1.00000
     93       0.4809      1.00000
     94       0.5616      1.00000
     95       0.5616      1.00000
     96       0.6394      1.00000
     97       0.9882      1.00000
     98       0.9882      1.00000
     99       1.0470      1.00000
    100       1.0492      1.00000
    101       1.0492      1.00000
    102       1.1441      1.00000
    103       1.1787      1.00000
    104       1.1787      1.00000
    105       1.4316      1.00000
    106       1.7768      1.00000
    107       1.7768      1.00000
    108       1.7859      1.00000
    109       1.8442      1.00000
    110       1.8442      1.00000
    111       1.8557      1.00000
    112       1.9255      1.00000
    113       1.9255      1.00000
    114       1.9487      1.00000
    115       1.9506      1.00000
    116       1.9580      1.00000
    117       1.9580      1.00000
    118       1.9836      1.00000
    119       1.9836      1.00000
    120       2.0299      1.00000
    121       2.0579      1.00000
    122       2.0579      1.00000
    123       2.0678      1.00000
    124       2.0814      1.00000
    125       2.0814      1.00000
    126       2.1760      1.00000
    127       2.2356      1.00000
    128       2.2702      1.00000
    129       2.2702      1.00000
    130       2.3574      1.00000
    131       2.3574      1.00000
    132       2.4865      1.00000
    133       2.4865      1.00000
    134       2.5183      1.00000
    135       2.5183      1.00000
    136       2.6035      1.00000
    137       2.8675      1.00000
    138       2.8961      1.00000
    139       2.8961      1.00000
    140       2.9346      1.00000
    141       2.9595      1.00000
    142       2.9595      1.00000
    143       3.0041      1.00000
    144       3.0066      1.00000
    145       3.0165      1.00000
    146       3.0165      1.00000
    147       3.0428      1.00000
    148       3.0428      1.00000
    149       3.0684      1.00000
    150       3.0684      1.00000
    151       3.1069      1.00000
    152       3.2155      1.00000
    153       3.2378      1.00000
    154       3.2378      1.00000
    155       3.4793      1.00000
    156       3.4793      1.00000
    157       3.5720      1.00000
    158       3.6323      1.00000
    159       3.9095      1.00000
    160       3.9436      1.00000
    161       3.9436      1.00000
    162       4.0817      1.00000
    163       4.0817      1.00000
    164       4.1462      1.00000
    165       4.1984      1.00000
    166       4.2234      1.00000
    167       4.2234      1.00000
    168       4.4524      1.00000
    169       4.4583      1.00000
    170       4.4583      1.00000
    171       4.7077      1.00000
    172       4.7370      1.00000
    173       4.7370      1.00000
    174       4.7825      1.00000
    175       4.7825      1.00000
    176       4.8099      1.00000
    177       5.1094      1.00000
    178       5.1094      1.00000
    179       5.1647      1.00000
    180       5.1647      1.00000
    181       5.1687      1.00000
    182       5.3108      1.00000
    183       5.3159      1.00000
    184       5.3159      1.00000
    185       5.3662      1.00000
    186       5.5775      1.00000
    187       5.5909      1.00000
    188       5.5909      1.00000
    189       5.6164      1.00000
    190       5.6164      1.00000
    191       5.6214      1.00000
    192       5.6332      1.00000
    193       5.6461      1.00000
    194       5.6461      1.00000
    195       5.6546      1.00000
    196       5.6546      1.00000
    197       5.6609      1.00000
    198       5.6623      1.00000
    199       5.6678      1.00000
    200       5.6678      1.00000
    201       5.6845      1.00000
    202       5.6977      1.00000
    203       5.6977      1.00000
    204       5.7438      1.00000
    205       5.7438      1.00000
    206       5.7717      1.00000
    207       5.7768      1.00000
    208       5.7850      1.00000
    209       5.7850      1.00000
    210       5.8958      1.00000
    211       5.8958      1.00000
    212       5.8962      1.00000
    213       5.9997      1.00000
    214       5.9997      1.00000
    215       6.0575      1.00000
    216       6.1440      1.00000
    217       6.1440      1.00000
    218       6.1724      1.00000
    219       6.2583      1.00000
    220       6.2695      1.00000
    221       6.2695      1.00000
    222       6.3641      1.00000
    223       6.3641      1.00000
    224       6.3800      1.00000
    225       6.5510      1.17339
    226       6.5677      1.21201
    227       6.5677      1.21575
    228       6.6158      1.20828
    229       6.6158      0.89793
    230       6.6334      0.83114
    231       6.7389      0.50346
    232       6.7389      0.42627
    233       6.7833      0.26867
    234       6.9446      0.01614
    235       6.9446      0.01438
    236       6.9801      0.00102
    237       7.9696      0.00000
    238       7.9793      0.00000
    239       7.9793      0.00000
    240       8.0014      0.00000
    241       8.0014      0.00000
    242       8.0663      0.00000
    243       8.0742      0.00000
    244       8.1067      0.00000
    245       8.1096      0.00000
    246       8.1096      0.00000
    247       8.1669      0.00000
    248       8.1669      0.00000
    249       8.2130      0.00000
    250       8.2130      0.00000
    251       8.2299      0.00000
    252       8.4221      0.00000
    253       8.4221      0.00000
    254       8.4603      0.00000
    255       8.4603      0.00000
    256       8.4752      0.00000
    257       8.8797      0.00000
    258       8.9154      0.00000
    259       9.1634      0.00000
    260       9.1634      0.00000
    261       9.7729      0.00000
    262      10.7768      0.00000
    263      10.9006      0.00000
    264      10.9006      0.00000
    265      11.0067      0.00000
    266      11.0067      0.00000
    267      11.0544      0.00000
    268      11.2622      0.00000
    269      11.2622      0.00000
    270      11.3283      0.00000
    271      11.3692      0.00000
    272      11.3692      0.00000
    273      11.7131      0.00000
    274      11.7131      0.00000
    275      11.7391      0.00000
    276      12.0075      0.00000
    277      12.0643      0.00000
    278      12.0643      0.00000
    279      12.0970      0.00000
    280      12.3902      0.00000
    281      12.4403      0.00000
    282      12.4403      0.00000
    283      12.5044      0.00000
    284      12.6922      0.00000
    285      12.6922      0.00000
    286      12.7203      0.00000
    287      12.7980      0.00000
    288      12.7980      0.00000
    289      12.9078      0.00000
    290      13.0026      0.00000
    291      13.0026      0.00000
    292      13.0253      0.00000
    293      13.0253      0.00000
    294      13.0454      0.00000
    295      13.0540      0.00000
    296      13.0657      0.00000
    297      13.0657      0.00000
    298      13.1280      0.00000
    299      13.1280      0.00000
    300      13.2975      0.00000
    301      13.2975      0.00000
    302      13.3715      0.00000
    303      13.5303      0.00000
    304      13.5303      0.00000
    305      13.6618      0.00000
    306      13.7142      0.00000
    307      13.7690      0.00000
    308      13.7690      0.00000
    309      13.9281      0.00000
    310      13.9281      0.00000
    311      14.7158      0.00000
    312      14.7158      0.00000
    313      14.8073      0.00000
    314      14.8501      0.00000
    315      14.8658      0.00000
    316      14.8658      0.00000
    317      14.8709      0.00000
    318      14.9307      0.00000
    319      14.9307      0.00000
    320      15.0121      0.00000
    321      15.2861      0.00000
    322      15.2870      0.00000
    323      15.2926      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6477      1.00000
      2     -51.6470      1.00000
      3     -51.6467      1.00000
      4     -51.6456      1.00000
      5     -51.6456      1.00000
      6     -51.6448      1.00000
      7     -51.6285      1.00000
      8     -51.6284      1.00000
      9     -51.6283      1.00000
     10     -51.6208      1.00000
     11     -51.6191      1.00000
     12     -51.6191      1.00000
     13     -51.6167      1.00000
     14     -51.6167      1.00000
     15     -51.6113      1.00000
     16     -51.6072      1.00000
     17     -51.6072      1.00000
     18     -51.6072      1.00000
     19     -51.6060      1.00000
     20     -51.6058      1.00000
     21     -51.6055      1.00000
     22     -51.6054      1.00000
     23     -51.6049      1.00000
     24     -51.6041      1.00000
     25     -51.6032      1.00000
     26     -51.6032      1.00000
     27     -51.6029      1.00000
     28     -51.5949      1.00000
     29     -51.5942      1.00000
     30     -51.5942      1.00000
     31     -51.5919      1.00000
     32     -51.5919      1.00000
     33     -51.5906      1.00000
     34     -51.5715      1.00000
     35     -51.5712      1.00000
     36     -51.5712      1.00000
     37     -51.5702      1.00000
     38     -51.5702      1.00000
     39     -51.5699      1.00000
     40     -51.5635      1.00000
     41     -51.5606      1.00000
     42     -51.5605      1.00000
     43     -51.5585      1.00000
     44     -51.5581      1.00000
     45     -51.5581      1.00000
     46     -51.5573      1.00000
     47     -51.5572      1.00000
     48     -51.5572      1.00000
     49      -8.5535      1.00000
     50      -8.5100      1.00000
     51      -7.8976      1.00000
     52      -7.8934      1.00000
     53      -7.8549      1.00000
     54      -7.8083      1.00000
     55      -7.3699      1.00000
     56      -7.2804      1.00000
     57      -7.1821      1.00000
     58      -7.0780      1.00000
     59      -7.0695      1.00000
     60      -6.9637      1.00000
     61      -6.7325      1.00000
     62      -6.7170      1.00000
     63      -6.6945      1.00000
     64      -6.6415      1.00000
     65      -6.6223      1.00000
     66      -6.6157      1.00000
     67      -6.5667      1.00000
     68      -6.4623      1.00000
     69      -6.4462      1.00000
     70      -6.3775      1.00000
     71      -6.3464      1.00000
     72      -6.3301      1.00000
     73      -6.2977      1.00000
     74      -6.2934      1.00000
     75      -6.2525      1.00000
     76      -6.1299      1.00000
     77      -5.9509      1.00000
     78      -5.9199      1.00000
     79      -5.8743      1.00000
     80      -5.8434      1.00000
     81      -1.0641      1.00000
     82      -1.0028      1.00000
     83      -0.5435      1.00000
     84      -0.4098      1.00000
     85       0.0019      1.00000
     86       0.0743      1.00000
     87       0.1199      1.00000
     88       0.1761      1.00000
     89       0.2029      1.00000
     90       0.2034      1.00000
     91       0.2515      1.00000
     92       0.2543      1.00000
     93       0.3090      1.00000
     94       0.3115      1.00000
     95       0.5147      1.00000
     96       0.5477      1.00000
     97       0.5671      1.00000
     98       0.9726      1.00000
     99       1.1165      1.00000
    100       1.1799      1.00000
    101       1.2475      1.00000
    102       1.2477      1.00000
    103       1.3212      1.00000
    104       1.3675      1.00000
    105       1.3910      1.00000
    106       1.4761      1.00000
    107       1.4790      1.00000
    108       1.4946      1.00000
    109       1.5295      1.00000
    110       1.5296      1.00000
    111       1.7470      1.00000
    112       1.7954      1.00000
    113       1.7983      1.00000
    114       1.8132      1.00000
    115       1.8214      1.00000
    116       1.8521      1.00000
    117       1.8738      1.00000
    118       1.8972      1.00000
    119       1.8986      1.00000
    120       2.1344      1.00000
    121       2.2778      1.00000
    122       2.3258      1.00000
    123       2.3392      1.00000
    124       2.3405      1.00000
    125       2.3806      1.00000
    126       2.4275      1.00000
    127       2.4336      1.00000
    128       2.4669      1.00000
    129       2.5542      1.00000
    130       2.5792      1.00000
    131       2.5808      1.00000
    132       2.6068      1.00000
    133       2.6117      1.00000
    134       2.6143      1.00000
    135       2.6485      1.00000
    136       2.6680      1.00000
    137       2.6790      1.00000
    138       2.7337      1.00000
    139       2.8364      1.00000
    140       2.8456      1.00000
    141       2.9355      1.00000
    142       2.9621      1.00000
    143       2.9838      1.00000
    144       3.0162      1.00000
    145       3.0541      1.00000
    146       3.0933      1.00000
    147       3.1015      1.00000
    148       3.1400      1.00000
    149       3.1537      1.00000
    150       3.1913      1.00000
    151       3.2403      1.00000
    152       3.2551      1.00000
    153       3.4071      1.00000
    154       3.4377      1.00000
    155       3.4430      1.00000
    156       3.4650      1.00000
    157       3.5569      1.00000
    158       3.7449      1.00000
    159       3.8845      1.00000
    160       3.9035      1.00000
    161       3.9283      1.00000
    162       4.0152      1.00000
    163       4.0420      1.00000
    164       4.0475      1.00000
    165       4.1294      1.00000
    166       4.1325      1.00000
    167       4.1507      1.00000
    168       4.1525      1.00000
    169       4.2725      1.00000
    170       4.2843      1.00000
    171       4.3046      1.00000
    172       4.3527      1.00000
    173       4.7671      1.00000
    174       4.7677      1.00000
    175       4.8939      1.00000
    176       4.9195      1.00000
    177       5.1093      1.00000
    178       5.1174      1.00000
    179       5.2735      1.00000
    180       5.3297      1.00000
    181       5.3383      1.00000
    182       5.3622      1.00000
    183       5.3663      1.00000
    184       5.3988      1.00000
    185       5.4418      1.00000
    186       5.4529      1.00000
    187       5.4668      1.00000
    188       5.5202      1.00000
    189       5.5238      1.00000
    190       5.5329      1.00000
    191       5.5879      1.00000
    192       5.5935      1.00000
    193       5.5983      1.00000
    194       5.5991      1.00000
    195       5.6296      1.00000
    196       5.6315      1.00000
    197       5.6462      1.00000
    198       5.6574      1.00000
    199       5.6578      1.00000
    200       5.6717      1.00000
    201       5.6783      1.00000
    202       5.6814      1.00000
    203       5.6858      1.00000
    204       5.7190      1.00000
    205       5.7254      1.00000
    206       5.7466      1.00000
    207       5.7505      1.00000
    208       5.7697      1.00000
    209       5.8078      1.00000
    210       5.8087      1.00000
    211       5.8402      1.00000
    212       5.9273      1.00000
    213       5.9629      1.00000
    214       5.9812      1.00000
    215       5.9838      1.00000
    216       6.0910      1.00000
    217       6.1230      1.00000
    218       6.1358      1.00000
    219       6.1811      1.00000
    220       6.1960      1.00000
    221       6.2421      1.00000
    222       6.2876      1.00000
    223       6.3368      1.00000
    224       6.3735      1.00000
    225       6.7488      1.05281
    226       6.8010      0.94482
    227       6.8064      0.91272
    228       6.9204      0.56517
    229       7.1553      0.05212
    230       7.1714      0.03985
    231       7.1732      0.02373
    232       7.2185      0.01199
    233       7.2830     -0.00027
    234       7.3268     -0.00075
    235       7.3543     -0.00078
    236       7.3634     -0.00007
    237       7.4724      0.00000
    238       7.4858      0.00000
    239       7.5426      0.00000
    240       7.5939      0.00000
    241       7.6359      0.00000
    242       7.6445      0.00000
    243       7.6611      0.00000
    244       7.7301      0.00000
    245       7.9318      0.00000
    246       7.9388      0.00000
    247       7.9477      0.00000
    248       8.0263      0.00000
    249       8.0545      0.00000
    250       8.1002      0.00000
    251       8.1610      0.00000
    252       8.2189      0.00000
    253       8.2385      0.00000
    254       8.2548      0.00000
    255       8.3302      0.00000
    256       8.4219      0.00000
    257       9.5465      0.00000
    258       9.7608      0.00000
    259       9.9503      0.00000
    260      10.0501      0.00000
    261      10.1541      0.00000
    262      10.2480      0.00000
    263      10.3293      0.00000
    264      10.4264      0.00000
    265      10.4465      0.00000
    266      10.6701      0.00000
    267      11.1276      0.00000
    268      11.1979      0.00000
    269      11.2715      0.00000
    270      11.2828      0.00000
    271      11.5018      0.00000
    272      11.5566      0.00000
    273      11.6382      0.00000
    274      11.6565      0.00000
    275      11.7676      0.00000
    276      11.8889      0.00000
    277      11.9087      0.00000
    278      12.0878      0.00000
    279      12.1466      0.00000
    280      12.3842      0.00000
    281      12.4759      0.00000
    282      12.6301      0.00000
    283      12.6586      0.00000
    284      12.7522      0.00000
    285      12.8128      0.00000
    286      12.8352      0.00000
    287      12.8570      0.00000
    288      12.8924      0.00000
    289      12.8968      0.00000
    290      12.9088      0.00000
    291      12.9694      0.00000
    292      13.0275      0.00000
    293      13.0954      0.00000
    294      13.0959      0.00000
    295      13.1590      0.00000
    296      13.2616      0.00000
    297      13.2639      0.00000
    298      13.2857      0.00000
    299      13.3198      0.00000
    300      13.3323      0.00000
    301      13.3377      0.00000
    302      13.4773      0.00000
    303      13.5799      0.00000
    304      13.6284      0.00000
    305      13.6346      0.00000
    306      13.8033      0.00000
    307      13.8149      0.00000
    308      13.9073      0.00000
    309      13.9175      0.00000
    310      13.9227      0.00000
    311      14.0171      0.00000
    312      14.0643      0.00000
    313      14.2236      0.00000
    314      14.2799      0.00000
    315      14.2896      0.00000
    316      14.3288      0.00000
    317      14.4086      0.00000
    318      14.4206      0.00000
    319      14.5258      0.00000
    320      14.6618      0.00000
    321      14.7103      0.00000
    322      14.9053      0.00000
    323      14.9130      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6475      1.00000
      2     -51.6472      1.00000
      3     -51.6469      1.00000
      4     -51.6455      1.00000
      5     -51.6455      1.00000
      6     -51.6449      1.00000
      7     -51.6286      1.00000
      8     -51.6284      1.00000
      9     -51.6283      1.00000
     10     -51.6208      1.00000
     11     -51.6191      1.00000
     12     -51.6191      1.00000
     13     -51.6167      1.00000
     14     -51.6167      1.00000
     15     -51.6113      1.00000
     16     -51.6072      1.00000
     17     -51.6072      1.00000
     18     -51.6072      1.00000
     19     -51.6060      1.00000
     20     -51.6058      1.00000
     21     -51.6055      1.00000
     22     -51.6054      1.00000
     23     -51.6049      1.00000
     24     -51.6041      1.00000
     25     -51.6032      1.00000
     26     -51.6032      1.00000
     27     -51.6029      1.00000
     28     -51.5949      1.00000
     29     -51.5942      1.00000
     30     -51.5942      1.00000
     31     -51.5919      1.00000
     32     -51.5919      1.00000
     33     -51.5906      1.00000
     34     -51.5715      1.00000
     35     -51.5712      1.00000
     36     -51.5711      1.00000
     37     -51.5703      1.00000
     38     -51.5702      1.00000
     39     -51.5699      1.00000
     40     -51.5635      1.00000
     41     -51.5606      1.00000
     42     -51.5605      1.00000
     43     -51.5585      1.00000
     44     -51.5581      1.00000
     45     -51.5581      1.00000
     46     -51.5573      1.00000
     47     -51.5572      1.00000
     48     -51.5572      1.00000
     49      -8.3444      1.00000
     50      -8.3345      1.00000
     51      -8.3243      1.00000
     52      -8.2721      1.00000
     53      -7.5828      1.00000
     54      -7.5499      1.00000
     55      -7.5311      1.00000
     56      -7.4217      1.00000
     57      -7.1066      1.00000
     58      -7.0969      1.00000
     59      -7.0701      1.00000
     60      -6.8980      1.00000
     61      -6.6611      1.00000
     62      -6.6479      1.00000
     63      -6.6124      1.00000
     64      -6.5985      1.00000
     65      -6.5941      1.00000
     66      -6.5685      1.00000
     67      -6.5326      1.00000
     68      -6.5269      1.00000
     69      -6.4493      1.00000
     70      -6.4139      1.00000
     71      -6.4085      1.00000
     72      -6.3704      1.00000
     73      -6.3519      1.00000
     74      -6.2758      1.00000
     75      -6.2572      1.00000
     76      -6.1346      1.00000
     77      -5.9542      1.00000
     78      -5.9297      1.00000
     79      -5.8974      1.00000
     80      -5.8529      1.00000
     81      -0.7872      1.00000
     82      -0.7456      1.00000
     83      -0.6717      1.00000
     84      -0.5780      1.00000
     85      -0.3301      1.00000
     86      -0.2965      1.00000
     87      -0.2323      1.00000
     88       0.2496      1.00000
     89       0.3116      1.00000
     90       0.3352      1.00000
     91       0.3464      1.00000
     92       0.4481      1.00000
     93       0.6351      1.00000
     94       0.6760      1.00000
     95       0.6924      1.00000
     96       0.7198      1.00000
     97       0.8309      1.00000
     98       0.9183      1.00000
     99       0.9219      1.00000
    100       0.9824      1.00000
    101       1.1464      1.00000
    102       1.1590      1.00000
    103       1.1618      1.00000
    104       1.1719      1.00000
    105       1.2051      1.00000
    106       1.2232      1.00000
    107       1.2706      1.00000
    108       1.2904      1.00000
    109       1.3184      1.00000
    110       1.3503      1.00000
    111       1.4216      1.00000
    112       1.5734      1.00000
    113       1.9118      1.00000
    114       1.9652      1.00000
    115       1.9757      1.00000
    116       1.9766      1.00000
    117       1.9999      1.00000
    118       2.0155      1.00000
    119       2.0485      1.00000
    120       2.1394      1.00000
    121       2.2744      1.00000
    122       2.2914      1.00000
    123       2.3383      1.00000
    124       2.4793      1.00000
    125       2.4948      1.00000
    126       2.5524      1.00000
    127       2.5585      1.00000
    128       2.5674      1.00000
    129       2.6263      1.00000
    130       2.6399      1.00000
    131       2.6827      1.00000
    132       2.7115      1.00000
    133       2.7124      1.00000
    134       2.7277      1.00000
    135       2.7359      1.00000
    136       2.7427      1.00000
    137       2.7656      1.00000
    138       2.7799      1.00000
    139       2.7888      1.00000
    140       2.7960      1.00000
    141       2.8106      1.00000
    142       2.8580      1.00000
    143       2.8889      1.00000
    144       2.9100      1.00000
    145       2.9389      1.00000
    146       3.0263      1.00000
    147       3.0446      1.00000
    148       3.0561      1.00000
    149       3.0914      1.00000
    150       3.1011      1.00000
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    152       3.2188      1.00000
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    154       3.4121      1.00000
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    156       3.6873      1.00000
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    160       3.8965      1.00000
    161       3.9299      1.00000
    162       4.0337      1.00000
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    165       4.1306      1.00000
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    170       4.2966      1.00000
    171       4.3759      1.00000
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    173       4.8571      1.00000
    174       4.8926      1.00000
    175       4.9037      1.00000
    176       4.9187      1.00000
    177       5.2037      1.00000
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    180       5.2443      1.00000
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    182       5.3318      1.00000
    183       5.3327      1.00000
    184       5.4009      1.00000
    185       5.4255      1.00000
    186       5.4601      1.00000
    187       5.4688      1.00000
    188       5.4746      1.00000
    189       5.5515      1.00000
    190       5.5735      1.00000
    191       5.5788      1.00000
    192       5.5898      1.00000
    193       5.6139      1.00000
    194       5.6239      1.00000
    195       5.6311      1.00000
    196       5.6382      1.00000
    197       5.6507      1.00000
    198       5.6563      1.00000
    199       5.6641      1.00000
    200       5.6677      1.00000
    201       5.6751      1.00000
    202       5.6851      1.00000
    203       5.6933      1.00000
    204       5.6939      1.00000
    205       5.7018      1.00000
    206       5.7069      1.00000
    207       5.7307      1.00000
    208       5.7309      1.00000
    209       5.7603      1.00000
    210       5.8625      1.00000
    211       5.9020      1.00000
    212       5.9180      1.00000
    213       5.9285      1.00000
    214       5.9323      1.00000
    215       5.9429      1.00000
    216       5.9815      1.00000
    217       5.9973      1.00000
    218       6.0028      1.00000
    219       6.0220      1.00000
    220       6.0426      1.00000
    221       6.2138      1.00000
    222       6.2144      1.00000
    223       6.2668      1.00000
    224       6.3789      1.00000
    225       7.1331      0.31033
    226       7.1754      0.15534
    227       7.1932      0.11957
    228       7.2081     -0.01216
    229       7.2443      0.00238
    230       7.2527     -0.00031
    231       7.3884     -0.02995
    232       7.3921     -0.02060
    233       7.4307     -0.01526
    234       7.4758     -0.00207
    235       7.4985     -0.00183
    236       7.5099     -0.00017
    237       7.5773      0.00000
    238       7.6003      0.00000
    239       7.6084      0.00000
    240       7.6177      0.00000
    241       7.6578      0.00000
    242       7.6885      0.00000
    243       7.7057      0.00000
    244       7.7109      0.00000
    245       7.7135      0.00000
    246       7.7205      0.00000
    247       7.7291      0.00000
    248       7.7542      0.00000
    249       7.8034      0.00000
    250       7.8714      0.00000
    251       7.8787      0.00000
    252       8.0126      0.00000
    253       8.0673      0.00000
    254       8.1032      0.00000
    255       8.2578      0.00000
    256       8.2735      0.00000
    257       9.9525      0.00000
    258      10.0494      0.00000
    259      10.0830      0.00000
    260      10.1354      0.00000
    261      10.1964      0.00000
    262      10.3229      0.00000
    263      10.4086      0.00000
    264      10.5178      0.00000
    265      10.6227      0.00000
    266      10.6249      0.00000
    267      10.7269      0.00000
    268      10.8281      0.00000
    269      10.8863      0.00000
    270      10.9456      0.00000
    271      11.1032      0.00000
    272      11.1316      0.00000
    273      11.1388      0.00000
    274      11.3119      0.00000
    275      11.4470      0.00000
    276      11.7796      0.00000
    277      11.9566      0.00000
    278      12.0756      0.00000
    279      12.1719      0.00000
    280      12.1847      0.00000
    281      12.3195      0.00000
    282      12.4108      0.00000
    283      12.5354      0.00000
    284      12.6061      0.00000
    285      12.8158      0.00000
    286      12.8378      0.00000
    287      12.8450      0.00000
    288      12.8806      0.00000
    289      12.8882      0.00000
    290      12.9683      0.00000
    291      12.9999      0.00000
    292      13.0100      0.00000
    293      13.1497      0.00000
    294      13.1763      0.00000
    295      13.2887      0.00000
    296      13.3048      0.00000
    297      13.3573      0.00000
    298      13.3966      0.00000
    299      13.3968      0.00000
    300      13.4525      0.00000
    301      13.4615      0.00000
    302      13.4751      0.00000
    303      13.4998      0.00000
    304      13.5981      0.00000
    305      13.6623      0.00000
    306      13.6890      0.00000
    307      13.7717      0.00000
    308      13.8020      0.00000
    309      13.8149      0.00000
    310      13.8407      0.00000
    311      13.9272      0.00000
    312      14.0530      0.00000
    313      14.2977      0.00000
    314      14.3467      0.00000
    315      14.4038      0.00000
    316      14.5711      0.00000
    317      14.5910      0.00000
    318      14.6071      0.00000
    319      14.8891      0.00000
    320      14.8970      0.00000
    321      15.0171      0.00000
    322      15.0340      0.00000
    323      15.1112      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6474      1.00000
      2     -51.6472      1.00000
      3     -51.6472      1.00000
      4     -51.6454      1.00000
      5     -51.6454      1.00000
      6     -51.6449      1.00000
      7     -51.6287      1.00000
      8     -51.6283      1.00000
      9     -51.6283      1.00000
     10     -51.6208      1.00000
     11     -51.6191      1.00000
     12     -51.6191      1.00000
     13     -51.6167      1.00000
     14     -51.6167      1.00000
     15     -51.6113      1.00000
     16     -51.6073      1.00000
     17     -51.6073      1.00000
     18     -51.6072      1.00000
     19     -51.6060      1.00000
     20     -51.6060      1.00000
     21     -51.6055      1.00000
     22     -51.6049      1.00000
     23     -51.6049      1.00000
     24     -51.6045      1.00000
     25     -51.6032      1.00000
     26     -51.6032      1.00000
     27     -51.6028      1.00000
     28     -51.5949      1.00000
     29     -51.5942      1.00000
     30     -51.5942      1.00000
     31     -51.5919      1.00000
     32     -51.5919      1.00000
     33     -51.5906      1.00000
     34     -51.5715      1.00000
     35     -51.5711      1.00000
     36     -51.5711      1.00000
     37     -51.5702      1.00000
     38     -51.5702      1.00000
     39     -51.5699      1.00000
     40     -51.5636      1.00000
     41     -51.5605      1.00000
     42     -51.5605      1.00000
     43     -51.5585      1.00000
     44     -51.5581      1.00000
     45     -51.5581      1.00000
     46     -51.5574      1.00000
     47     -51.5572      1.00000
     48     -51.5572      1.00000
     49      -8.2645      1.00000
     50      -8.2625      1.00000
     51      -8.2625      1.00000
     52      -8.2363      1.00000
     53      -7.8084      1.00000
     54      -7.7888      1.00000
     55      -7.7888      1.00000
     56      -7.5287      1.00000
     57      -6.8547      1.00000
     58      -6.8547      1.00000
     59      -6.7888      1.00000
     60      -6.7665      1.00000
     61      -6.6202      1.00000
     62      -6.6202      1.00000
     63      -6.5901      1.00000
     64      -6.5780      1.00000
     65      -6.5780      1.00000
     66      -6.5467      1.00000
     67      -6.5467      1.00000
     68      -6.5193      1.00000
     69      -6.4727      1.00000
     70      -6.4727      1.00000
     71      -6.4201      1.00000
     72      -6.4201      1.00000
     73      -6.3684      1.00000
     74      -6.3684      1.00000
     75      -6.3463      1.00000
     76      -6.1906      1.00000
     77      -5.9486      1.00000
     78      -5.9486      1.00000
     79      -5.9140      1.00000
     80      -5.8963      1.00000
     81      -0.7179      1.00000
     82      -0.6530      1.00000
     83      -0.6530      1.00000
     84      -0.4703      1.00000
     85      -0.4035      1.00000
     86      -0.4035      1.00000
     87      -0.3726      1.00000
     88       0.3863      1.00000
     89       0.4293      1.00000
     90       0.4293      1.00000
     91       0.4481      1.00000
     92       0.5007      1.00000
     93       0.5007      1.00000
     94       0.5153      1.00000
     95       0.5511      1.00000
     96       0.5511      1.00000
     97       0.9547      1.00000
     98       0.9547      1.00000
     99       0.9841      1.00000
    100       0.9841      1.00000
    101       0.9873      1.00000
    102       0.9894      1.00000
    103       1.0364      1.00000
    104       1.0364      1.00000
    105       1.1810      1.00000
    106       1.1810      1.00000
    107       1.2910      1.00000
    108       1.4278      1.00000
    109       1.6825      1.00000
    110       1.6825      1.00000
    111       1.7604      1.00000
    112       1.8596      1.00000
    113       1.8851      1.00000
    114       1.9079      1.00000
    115       1.9079      1.00000
    116       1.9448      1.00000
    117       1.9448      1.00000
    118       1.9893      1.00000
    119       1.9893      1.00000
    120       2.0046      1.00000
    121       2.3493      1.00000
    122       2.3493      1.00000
    123       2.3524      1.00000
    124       2.4347      1.00000
    125       2.4347      1.00000
    126       2.4460      1.00000
    127       2.5109      1.00000
    128       2.5288      1.00000
    129       2.5306      1.00000
    130       2.5306      1.00000
    131       2.5812      1.00000
    132       2.5812      1.00000
    133       2.5922      1.00000
    134       2.5922      1.00000
    135       2.6303      1.00000
    136       2.6303      1.00000
    137       2.6335      1.00000
    138       2.6632      1.00000
    139       2.6950      1.00000
    140       2.6950      1.00000
    141       2.7864      1.00000
    142       2.8696      1.00000
    143       2.8878      1.00000
    144       2.8878      1.00000
    145       2.9506      1.00000
    146       2.9506      1.00000
    147       3.0133      1.00000
    148       3.0212      1.00000
    149       3.0212      1.00000
    150       3.0564      1.00000
    151       3.0577      1.00000
    152       3.0577      1.00000
    153       3.4205      1.00000
    154       3.4205      1.00000
    155       3.5279      1.00000
    156       3.5480      1.00000
    157       3.7510      1.00000
    158       3.7510      1.00000
    159       3.7852      1.00000
    160       3.8071      1.00000
    161       3.8071      1.00000
    162       4.0714      1.00000
    163       4.0714      1.00000
    164       4.1486      1.00000
    165       4.4722      1.00000
    166       4.5809      1.00000
    167       4.6005      1.00000
    168       4.6005      1.00000
    169       4.8483      1.00000
    170       4.8522      1.00000
    171       4.8522      1.00000
    172       4.9220      1.00000
    173       4.9220      1.00000
    174       4.9670      1.00000
    175       4.9670      1.00000
    176       4.9834      1.00000
    177       5.1647      1.00000
    178       5.1647      1.00000
    179       5.1823      1.00000
    180       5.2108      1.00000
    181       5.2108      1.00000
    182       5.2182      1.00000
    183       5.2196      1.00000
    184       5.2196      1.00000
    185       5.3382      1.00000
    186       5.3382      1.00000
    187       5.3411      1.00000
    188       5.3878      1.00000
    189       5.5368      1.00000
    190       5.5463      1.00000
    191       5.5463      1.00000
    192       5.5598      1.00000
    193       5.5647      1.00000
    194       5.5647      1.00000
    195       5.5943      1.00000
    196       5.6188      1.00000
    197       5.6188      1.00000
    198       5.6464      1.00000
    199       5.6466      1.00000
    200       5.6480      1.00000
    201       5.6480      1.00000
    202       5.6554      1.00000
    203       5.6554      1.00000
    204       5.6573      1.00000
    205       5.7666      1.00000
    206       5.7666      1.00000
    207       5.7726      1.00000
    208       5.7726      1.00000
    209       5.7882      1.00000
    210       5.9011      1.00000
    211       5.9133      1.00000
    212       5.9193      1.00000
    213       5.9193      1.00000
    214       5.9273      1.00000
    215       5.9273      1.00000
    216       5.9465      1.00000
    217       5.9707      1.00000
    218       5.9707      1.00000
    219       6.0235      1.00000
    220       6.0235      1.00000
    221       6.0477      1.00000
    222       6.0528      1.00000
    223       6.0528      1.00000
    224       6.0918      1.00000
    225       7.0974      0.30811
    226       7.0974      0.25297
    227       7.1020      0.23582
    228       7.3110     -0.07263
    229       7.3492     -0.03294
    230       7.3492     -0.03142
    231       7.3679     -0.02523
    232       7.4610     -0.03167
    233       7.4610     -0.02031
    234       7.4701     -0.00224
    235       7.4701     -0.00185
    236       7.5267     -0.00020
    237       7.5267      0.00000
    238       7.5314      0.00000
    239       7.5653      0.00000
    240       7.5811      0.00000
    241       7.5811      0.00000
    242       7.7567      0.00000
    243       7.7567      0.00000
    244       7.7624      0.00000
    245       7.8580      0.00000
    246       7.9275      0.00000
    247       7.9275      0.00000
    248       7.9652      0.00000
    249       8.1252      0.00000
    250       8.1252      0.00000
    251       8.1386      0.00000
    252       8.1588      0.00000
    253       8.1588      0.00000
    254       8.3431      0.00000
    255       8.3602      0.00000
    256       8.3602      0.00000
    257       9.4074      0.00000
    258       9.5655      0.00000
    259       9.5655      0.00000
    260       9.5976      0.00000
    261      10.0757      0.00000
    262      10.2466      0.00000
    263      10.2466      0.00000
    264      10.2899      0.00000
    265      10.3085      0.00000
    266      10.3085      0.00000
    267      10.4924      0.00000
    268      10.4924      0.00000
    269      10.5358      0.00000
    270      10.9363      0.00000
    271      10.9363      0.00000
    272      11.0668      0.00000
    273      11.4911      0.00000
    274      11.6061      0.00000
    275      11.6061      0.00000
    276      11.6877      0.00000
    277      11.6877      0.00000
    278      11.7532      0.00000
    279      11.8084      0.00000
    280      11.9305      0.00000
    281      11.9305      0.00000
    282      11.9723      0.00000
    283      12.0191      0.00000
    284      12.0191      0.00000
    285      12.2415      0.00000
    286      12.3942      0.00000
    287      12.3942      0.00000
    288      12.4387      0.00000
    289      12.7649      0.00000
    290      12.8445      0.00000
    291      12.8445      0.00000
    292      13.4559      0.00000
    293      13.4563      0.00000
    294      13.4563      0.00000
    295      13.5026      0.00000
    296      13.5639      0.00000
    297      13.5672      0.00000
    298      13.5672      0.00000
    299      13.6227      0.00000
    300      13.6227      0.00000
    301      13.6317      0.00000
    302      13.8659      0.00000
    303      13.8659      0.00000
    304      13.9745      0.00000
    305      13.9745      0.00000
    306      14.0858      0.00000
    307      14.1542      0.00000
    308      14.1542      0.00000
    309      14.5729      0.00000
    310      14.5729      0.00000
    311      14.6414      0.00000
    312      14.7083      0.00000
    313      14.7158      0.00000
    314      14.7158      0.00000
    315      14.7969      0.00000
    316      14.8319      0.00000
    317      14.8319      0.00000
    318      14.8360      0.00000
    319      15.0483      0.00000
    320      15.0500      0.00000
    321      15.0654      0.00000
    322      15.0870      0.00000
    323      15.1122      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6631      1.00000
      2     -51.6623      1.00000
      3     -51.6623      1.00000
      4     -51.6612      1.00000
      5     -51.6612      1.00000
      6     -51.6606      1.00000
      7     -51.6217      1.00000
      8     -51.6214      1.00000
      9     -51.6214      1.00000
     10     -51.6192      1.00000
     11     -51.6192      1.00000
     12     -51.6189      1.00000
     13     -51.6021      1.00000
     14     -51.5984      1.00000
     15     -51.5984      1.00000
     16     -51.5961      1.00000
     17     -51.5961      1.00000
     18     -51.5961      1.00000
     19     -51.5888      1.00000
     20     -51.5883      1.00000
     21     -51.5883      1.00000
     22     -51.5878      1.00000
     23     -51.5878      1.00000
     24     -51.5865      1.00000
     25     -51.5864      1.00000
     26     -51.5860      1.00000
     27     -51.5860      1.00000
     28     -51.5853      1.00000
     29     -51.5853      1.00000
     30     -51.5847      1.00000
     31     -51.5787      1.00000
     32     -51.5776      1.00000
     33     -51.5776      1.00000
     34     -51.5762      1.00000
     35     -51.5751      1.00000
     36     -51.5751      1.00000
     37     -51.5630      1.00000
     38     -51.5630      1.00000
     39     -51.5630      1.00000
     40     -51.5354      1.00000
     41     -51.5345      1.00000
     42     -51.5345      1.00000
     43     -51.5297      1.00000
     44     -51.5279      1.00000
     45     -51.5279      1.00000
     46     -51.5195      1.00000
     47     -51.5195      1.00000
     48     -51.5195      1.00000
     49      -8.7800      1.00000
     50      -7.9336      1.00000
     51      -7.9215      1.00000
     52      -7.9215      1.00000
     53      -7.8928      1.00000
     54      -7.8928      1.00000
     55      -7.7860      1.00000
     56      -7.1806      1.00000
     57      -6.9588      1.00000
     58      -6.9588      1.00000
     59      -6.8868      1.00000
     60      -6.8372      1.00000
     61      -6.8372      1.00000
     62      -6.7748      1.00000
     63      -6.7748      1.00000
     64      -6.7614      1.00000
     65      -6.7275      1.00000
     66      -6.7275      1.00000
     67      -6.6121      1.00000
     68      -6.4961      1.00000
     69      -6.4961      1.00000
     70      -6.4426      1.00000
     71      -6.3297      1.00000
     72      -6.3297      1.00000
     73      -6.2056      1.00000
     74      -6.2056      1.00000
     75      -6.1744      1.00000
     76      -6.1478      1.00000
     77      -6.0625      1.00000
     78      -5.8523      1.00000
     79      -5.8523      1.00000
     80      -5.8045      1.00000
     81      -1.5937      1.00000
     82      -0.7964      1.00000
     83      -0.2680      1.00000
     84      -0.2429      1.00000
     85      -0.2429      1.00000
     86      -0.0034      1.00000
     87      -0.0034      1.00000
     88       0.0951      1.00000
     89       0.1593      1.00000
     90       0.1593      1.00000
     91       0.4225      1.00000
     92       0.4225      1.00000
     93       0.4818      1.00000
     94       0.5623      1.00000
     95       0.5623      1.00000
     96       0.6399      1.00000
     97       0.9886      1.00000
     98       0.9886      1.00000
     99       1.0480      1.00000
    100       1.0503      1.00000
    101       1.0503      1.00000
    102       1.1448      1.00000
    103       1.1794      1.00000
    104       1.1794      1.00000
    105       1.4325      1.00000
    106       1.7776      1.00000
    107       1.7776      1.00000
    108       1.7866      1.00000
    109       1.8460      1.00000
    110       1.8460      1.00000
    111       1.8561      1.00000
    112       1.9302      1.00000
    113       1.9302      1.00000
    114       1.9461      1.00000
    115       1.9546      1.00000
    116       1.9655      1.00000
    117       1.9655      1.00000
    118       1.9841      1.00000
    119       1.9841      1.00000
    120       2.0327      1.00000
    121       2.0565      1.00000
    122       2.0565      1.00000
    123       2.0710      1.00000
    124       2.0824      1.00000
    125       2.0824      1.00000
    126       2.1770      1.00000
    127       2.2365      1.00000
    128       2.2719      1.00000
    129       2.2719      1.00000
    130       2.3629      1.00000
    131       2.3629      1.00000
    132       2.4891      1.00000
    133       2.4891      1.00000
    134       2.5204      1.00000
    135       2.5204      1.00000
    136       2.6014      1.00000
    137       2.8662      1.00000
    138       2.8999      1.00000
    139       2.8999      1.00000
    140       2.9483      1.00000
    141       2.9739      1.00000
    142       2.9739      1.00000
    143       3.0040      1.00000
    144       3.0101      1.00000
    145       3.0186      1.00000
    146       3.0186      1.00000
    147       3.0470      1.00000
    148       3.0470      1.00000
    149       3.0758      1.00000
    150       3.0758      1.00000
    151       3.1022      1.00000
    152       3.2281      1.00000
    153       3.2397      1.00000
    154       3.2397      1.00000
    155       3.4814      1.00000
    156       3.4814      1.00000
    157       3.5727      1.00000
    158       3.6329      1.00000
    159       3.9101      1.00000
    160       3.9459      1.00000
    161       3.9459      1.00000
    162       4.0836      1.00000
    163       4.0836      1.00000
    164       4.1508      1.00000
    165       4.1998      1.00000
    166       4.2231      1.00000
    167       4.2231      1.00000
    168       4.4548      1.00000
    169       4.4585      1.00000
    170       4.4585      1.00000
    171       4.7077      1.00000
    172       4.7387      1.00000
    173       4.7387      1.00000
    174       4.7896      1.00000
    175       4.7896      1.00000
    176       4.8175      1.00000
    177       5.1157      1.00000
    178       5.1157      1.00000
    179       5.1696      1.00000
    180       5.1696      1.00000
    181       5.1784      1.00000
    182       5.3175      1.00000
    183       5.3175      1.00000
    184       5.3213      1.00000
    185       5.3678      1.00000
    186       5.5733      1.00000
    187       5.5946      1.00000
    188       5.5946      1.00000
    189       5.6243      1.00000
    190       5.6243      1.00000
    191       5.6310      1.00000
    192       5.6335      1.00000
    193       5.6532      1.00000
    194       5.6532      1.00000
    195       5.6590      1.00000
    196       5.6637      1.00000
    197       5.6653      1.00000
    198       5.6653      1.00000
    199       5.6695      1.00000
    200       5.6695      1.00000
    201       5.6942      1.00000
    202       5.7061      1.00000
    203       5.7061      1.00000
    204       5.7503      1.00000
    205       5.7503      1.00000
    206       5.7745      1.00000
    207       5.7753      1.00000
    208       5.7950      1.00000
    209       5.7950      1.00000
    210       5.8970      1.00000
    211       5.8970      1.00000
    212       5.9163      1.00000
    213       6.0026      1.00000
    214       6.0026      1.00000
    215       6.0620      1.00000
    216       6.1524      1.00000
    217       6.1524      1.00000
    218       6.1735      1.00000
    219       6.2680      1.00000
    220       6.2688      1.00000
    221       6.2688      1.00000
    222       6.3730      1.00000
    223       6.3730      1.00000
    224       6.3825      1.00000
    225       6.5629      1.18364
    226       6.5976      1.20056
    227       6.5976      1.21138
    228       6.6207      1.18544
    229       6.6281      0.83002
    230       6.6281      0.82147
    231       6.7468      0.47591
    232       6.7468      0.39421
    233       6.8014      0.22076
    234       6.9438      0.01550
    235       6.9438      0.01410
    236       6.9789      0.00118
    237       7.9826      0.00000
    238       7.9826      0.00000
    239       7.9990      0.00000
    240       8.0272      0.00000
    241       8.0272      0.00000
    242       8.0529      0.00000
    243       8.0807      0.00000
    244       8.1120      0.00000
    245       8.1264      0.00000
    246       8.1264      0.00000
    247       8.1706      0.00000
    248       8.1706      0.00000
    249       8.2177      0.00000
    250       8.2177      0.00000
    251       8.2338      0.00000
    252       8.4277      0.00000
    253       8.4277      0.00000
    254       8.4661      0.00000
    255       8.4661      0.00000
    256       8.4750      0.00000
    257       8.8853      0.00000
    258       8.9236      0.00000
    259       9.1638      0.00000
    260       9.1638      0.00000
    261       9.7751      0.00000
    262      10.7766      0.00000
    263      10.9051      0.00000
    264      10.9051      0.00000
    265      11.0078      0.00000
    266      11.0078      0.00000
    267      11.0608      0.00000
    268      11.2671      0.00000
    269      11.2671      0.00000
    270      11.3284      0.00000
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    276      12.0137      0.00000
    277      12.0688      0.00000
    278      12.0688      0.00000
    279      12.0996      0.00000
    280      12.3920      0.00000
    281      12.4413      0.00000
    282      12.4413      0.00000
    283      12.5063      0.00000
    284      12.6935      0.00000
    285      12.6935      0.00000
    286      12.7234      0.00000
    287      12.8000      0.00000
    288      12.8000      0.00000
    289      12.9088      0.00000
    290      13.0043      0.00000
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    292      13.0291      0.00000
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    294      13.0468      0.00000
    295      13.0566      0.00000
    296      13.0675      0.00000
    297      13.0675      0.00000
    298      13.1299      0.00000
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    300      13.2998      0.00000
    301      13.2998      0.00000
    302      13.3762      0.00000
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    305      13.6643      0.00000
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    307      13.7708      0.00000
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    309      13.9298      0.00000
    310      13.9298      0.00000
    311      14.7172      0.00000
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    313      14.8080      0.00000
    314      14.8537      0.00000
    315      14.8670      0.00000
    316      14.8670      0.00000
    317      14.8720      0.00000
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    320      15.0145      0.00000
    321      15.2879      0.00000
    322      15.2885      0.00000
    323      15.3035      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6630      1.00000
      2     -51.6624      1.00000
      3     -51.6623      1.00000
      4     -51.6612      1.00000
      5     -51.6612      1.00000
      6     -51.6606      1.00000
      7     -51.6216      1.00000
      8     -51.6214      1.00000
      9     -51.6214      1.00000
     10     -51.6192      1.00000
     11     -51.6192      1.00000
     12     -51.6189      1.00000
     13     -51.6021      1.00000
     14     -51.5984      1.00000
     15     -51.5984      1.00000
     16     -51.5962      1.00000
     17     -51.5961      1.00000
     18     -51.5961      1.00000
     19     -51.5888      1.00000
     20     -51.5883      1.00000
     21     -51.5883      1.00000
     22     -51.5878      1.00000
     23     -51.5878      1.00000
     24     -51.5867      1.00000
     25     -51.5864      1.00000
     26     -51.5861      1.00000
     27     -51.5859      1.00000
     28     -51.5852      1.00000
     29     -51.5851      1.00000
     30     -51.5848      1.00000
     31     -51.5787      1.00000
     32     -51.5776      1.00000
     33     -51.5776      1.00000
     34     -51.5762      1.00000
     35     -51.5751      1.00000
     36     -51.5751      1.00000
     37     -51.5630      1.00000
     38     -51.5630      1.00000
     39     -51.5630      1.00000
     40     -51.5354      1.00000
     41     -51.5345      1.00000
     42     -51.5345      1.00000
     43     -51.5297      1.00000
     44     -51.5279      1.00000
     45     -51.5279      1.00000
     46     -51.5195      1.00000
     47     -51.5195      1.00000
     48     -51.5195      1.00000
     49      -8.5532      1.00000
     50      -8.5098      1.00000
     51      -7.8973      1.00000
     52      -7.8933      1.00000
     53      -7.8548      1.00000
     54      -7.8082      1.00000
     55      -7.3699      1.00000
     56      -7.2800      1.00000
     57      -7.1813      1.00000
     58      -7.0777      1.00000
     59      -7.0684      1.00000
     60      -6.9634      1.00000
     61      -6.7319      1.00000
     62      -6.7160      1.00000
     63      -6.6942      1.00000
     64      -6.6412      1.00000
     65      -6.6220      1.00000
     66      -6.6158      1.00000
     67      -6.5662      1.00000
     68      -6.4620      1.00000
     69      -6.4453      1.00000
     70      -6.3773      1.00000
     71      -6.3465      1.00000
     72      -6.3294      1.00000
     73      -6.2976      1.00000
     74      -6.2921      1.00000
     75      -6.2509      1.00000
     76      -6.1314      1.00000
     77      -5.9513      1.00000
     78      -5.9205      1.00000
     79      -5.8745      1.00000
     80      -5.8445      1.00000
     81      -1.0622      1.00000
     82      -1.0018      1.00000
     83      -0.5423      1.00000
     84      -0.4082      1.00000
     85       0.0041      1.00000
     86       0.0754      1.00000
     87       0.1227      1.00000
     88       0.1771      1.00000
     89       0.2037      1.00000
     90       0.2044      1.00000
     91       0.2526      1.00000
     92       0.2553      1.00000
     93       0.3099      1.00000
     94       0.3119      1.00000
     95       0.5152      1.00000
     96       0.5491      1.00000
     97       0.5677      1.00000
     98       0.9737      1.00000
     99       1.1182      1.00000
    100       1.1802      1.00000
    101       1.2482      1.00000
    102       1.2489      1.00000
    103       1.3218      1.00000
    104       1.3713      1.00000
    105       1.3910      1.00000
    106       1.4770      1.00000
    107       1.4800      1.00000
    108       1.4954      1.00000
    109       1.5314      1.00000
    110       1.5320      1.00000
    111       1.7485      1.00000
    112       1.7982      1.00000
    113       1.8013      1.00000
    114       1.8130      1.00000
    115       1.8235      1.00000
    116       1.8541      1.00000
    117       1.8760      1.00000
    118       1.8984      1.00000
    119       1.8989      1.00000
    120       2.1379      1.00000
    121       2.2798      1.00000
    122       2.3297      1.00000
    123       2.3408      1.00000
    124       2.3443      1.00000
    125       2.3860      1.00000
    126       2.4289      1.00000
    127       2.4353      1.00000
    128       2.4729      1.00000
    129       2.5540      1.00000
    130       2.5807      1.00000
    131       2.5871      1.00000
    132       2.6120      1.00000
    133       2.6168      1.00000
    134       2.6182      1.00000
    135       2.6527      1.00000
    136       2.6707      1.00000
    137       2.6822      1.00000
    138       2.7367      1.00000
    139       2.8430      1.00000
    140       2.8488      1.00000
    141       2.9340      1.00000
    142       2.9734      1.00000
    143       2.9896      1.00000
    144       3.0175      1.00000
    145       3.0660      1.00000
    146       3.0918      1.00000
    147       3.1027      1.00000
    148       3.1438      1.00000
    149       3.1552      1.00000
    150       3.1938      1.00000
    151       3.2451      1.00000
    152       3.2576      1.00000
    153       3.4120      1.00000
    154       3.4420      1.00000
    155       3.4433      1.00000
    156       3.4671      1.00000
    157       3.5601      1.00000
    158       3.7462      1.00000
    159       3.8865      1.00000
    160       3.9042      1.00000
    161       3.9296      1.00000
    162       4.0174      1.00000
    163       4.0466      1.00000
    164       4.0478      1.00000
    165       4.1315      1.00000
    166       4.1346      1.00000
    167       4.1510      1.00000
    168       4.1544      1.00000
    169       4.2752      1.00000
    170       4.2893      1.00000
    171       4.3064      1.00000
    172       4.3550      1.00000
    173       4.7715      1.00000
    174       4.7715      1.00000
    175       4.8974      1.00000
    176       4.9215      1.00000
    177       5.1158      1.00000
    178       5.1237      1.00000
    179       5.2782      1.00000
    180       5.3337      1.00000
    181       5.3448      1.00000
    182       5.3663      1.00000
    183       5.3726      1.00000
    184       5.4004      1.00000
    185       5.4444      1.00000
    186       5.4597      1.00000
    187       5.4752      1.00000
    188       5.5172      1.00000
    189       5.5311      1.00000
    190       5.5389      1.00000
    191       5.5909      1.00000
    192       5.5982      1.00000
    193       5.6039      1.00000
    194       5.6059      1.00000
    195       5.6305      1.00000
    196       5.6380      1.00000
    197       5.6562      1.00000
    198       5.6585      1.00000
    199       5.6705      1.00000
    200       5.6719      1.00000
    201       5.6834      1.00000
    202       5.6935      1.00000
    203       5.6937      1.00000
    204       5.7262      1.00000
    205       5.7301      1.00000
    206       5.7527      1.00000
    207       5.7594      1.00000
    208       5.7809      1.00000
    209       5.8134      1.00000
    210       5.8138      1.00000
    211       5.8460      1.00000
    212       5.9323      1.00000
    213       5.9641      1.00000
    214       5.9836      1.00000
    215       5.9947      1.00000
    216       6.0951      1.00000
    217       6.1273      1.00000
    218       6.1398      1.00000
    219       6.1844      1.00000
    220       6.2038      1.00000
    221       6.2452      1.00000
    222       6.2932      1.00000
    223       6.3421      1.00000
    224       6.3780      1.00000
    225       6.7653      1.02266
    226       6.8107      0.89705
    227       6.8255      0.86037
    228       6.9204      0.55352
    229       7.1741      0.03988
    230       7.1762      0.03908
    231       7.1778      0.02111
    232       7.2301      0.00898
    233       7.3040     -0.00250
    234       7.3351     -0.00065
    235       7.3652     -0.00080
    236       7.3663     -0.00008
    237       7.4824      0.00000
    238       7.4967      0.00000
    239       7.5457      0.00000
    240       7.6032      0.00000
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    242       7.6504      0.00000
    243       7.6583      0.00000
    244       7.7384      0.00000
    245       7.9401      0.00000
    246       7.9433      0.00000
    247       7.9565      0.00000
    248       8.0316      0.00000
    249       8.0880      0.00000
    250       8.0901      0.00000
    251       8.1753      0.00000
    252       8.2279      0.00000
    253       8.2439      0.00000
    254       8.2584      0.00000
    255       8.3314      0.00000
    256       8.4252      0.00000
    257       9.5522      0.00000
    258       9.7669      0.00000
    259       9.9511      0.00000
    260      10.0530      0.00000
    261      10.1652      0.00000
    262      10.2468      0.00000
    263      10.3313      0.00000
    264      10.4299      0.00000
    265      10.4481      0.00000
    266      10.6718      0.00000
    267      11.1300      0.00000
    268      11.2011      0.00000
    269      11.2759      0.00000
    270      11.2880      0.00000
    271      11.5076      0.00000
    272      11.5646      0.00000
    273      11.6484      0.00000
    274      11.6556      0.00000
    275      11.7662      0.00000
    276      11.8919      0.00000
    277      11.9118      0.00000
    278      12.0899      0.00000
    279      12.1504      0.00000
    280      12.3838      0.00000
    281      12.4812      0.00000
    282      12.6311      0.00000
    283      12.6640      0.00000
    284      12.7549      0.00000
    285      12.8156      0.00000
    286      12.8361      0.00000
    287      12.8587      0.00000
    288      12.8936      0.00000
    289      12.8983      0.00000
    290      12.9097      0.00000
    291      12.9713      0.00000
    292      13.0308      0.00000
    293      13.0973      0.00000
    294      13.0988      0.00000
    295      13.1620      0.00000
    296      13.2630      0.00000
    297      13.2649      0.00000
    298      13.2871      0.00000
    299      13.3226      0.00000
    300      13.3344      0.00000
    301      13.3383      0.00000
    302      13.4793      0.00000
    303      13.5818      0.00000
    304      13.6299      0.00000
    305      13.6363      0.00000
    306      13.8057      0.00000
    307      13.8157      0.00000
    308      13.9091      0.00000
    309      13.9191      0.00000
    310      13.9239      0.00000
    311      14.0186      0.00000
    312      14.0657      0.00000
    313      14.2250      0.00000
    314      14.2817      0.00000
    315      14.2898      0.00000
    316      14.3301      0.00000
    317      14.4105      0.00000
    318      14.4222      0.00000
    319      14.5268      0.00000
    320      14.6646      0.00000
    321      14.7107      0.00000
    322      14.9063      0.00000
    323      14.9139      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6630      1.00000
      2     -51.6625      1.00000
      3     -51.6624      1.00000
      4     -51.6612      1.00000
      5     -51.6612      1.00000
      6     -51.6607      1.00000
      7     -51.6216      1.00000
      8     -51.6214      1.00000
      9     -51.6214      1.00000
     10     -51.6192      1.00000
     11     -51.6192      1.00000
     12     -51.6189      1.00000
     13     -51.6021      1.00000
     14     -51.5984      1.00000
     15     -51.5984      1.00000
     16     -51.5962      1.00000
     17     -51.5961      1.00000
     18     -51.5961      1.00000
     19     -51.5888      1.00000
     20     -51.5883      1.00000
     21     -51.5883      1.00000
     22     -51.5878      1.00000
     23     -51.5878      1.00000
     24     -51.5867      1.00000
     25     -51.5864      1.00000
     26     -51.5861      1.00000
     27     -51.5858      1.00000
     28     -51.5852      1.00000
     29     -51.5851      1.00000
     30     -51.5848      1.00000
     31     -51.5787      1.00000
     32     -51.5776      1.00000
     33     -51.5776      1.00000
     34     -51.5762      1.00000
     35     -51.5751      1.00000
     36     -51.5751      1.00000
     37     -51.5630      1.00000
     38     -51.5630      1.00000
     39     -51.5630      1.00000
     40     -51.5354      1.00000
     41     -51.5345      1.00000
     42     -51.5345      1.00000
     43     -51.5297      1.00000
     44     -51.5279      1.00000
     45     -51.5279      1.00000
     46     -51.5195      1.00000
     47     -51.5195      1.00000
     48     -51.5195      1.00000
     49      -8.3440      1.00000
     50      -8.3344      1.00000
     51      -8.3242      1.00000
     52      -8.2719      1.00000
     53      -7.5826      1.00000
     54      -7.5500      1.00000
     55      -7.5310      1.00000
     56      -7.4213      1.00000
     57      -7.1055      1.00000
     58      -7.0964      1.00000
     59      -7.0700      1.00000
     60      -6.8975      1.00000
     61      -6.6611      1.00000
     62      -6.6478      1.00000
     63      -6.6110      1.00000
     64      -6.5984      1.00000
     65      -6.5937      1.00000
     66      -6.5679      1.00000
     67      -6.5309      1.00000
     68      -6.5270      1.00000
     69      -6.4485      1.00000
     70      -6.4142      1.00000
     71      -6.4076      1.00000
     72      -6.3698      1.00000
     73      -6.3517      1.00000
     74      -6.2750      1.00000
     75      -6.2563      1.00000
     76      -6.1361      1.00000
     77      -5.9545      1.00000
     78      -5.9299      1.00000
     79      -5.8984      1.00000
     80      -5.8536      1.00000
     81      -0.7854      1.00000
     82      -0.7448      1.00000
     83      -0.6698      1.00000
     84      -0.5769      1.00000
     85      -0.3285      1.00000
     86      -0.2950      1.00000
     87      -0.2307      1.00000
     88       0.2502      1.00000
     89       0.3126      1.00000
     90       0.3362      1.00000
     91       0.3472      1.00000
     92       0.4492      1.00000
     93       0.6360      1.00000
     94       0.6767      1.00000
     95       0.6930      1.00000
     96       0.7205      1.00000
     97       0.8320      1.00000
     98       0.9186      1.00000
     99       0.9232      1.00000
    100       0.9831      1.00000
    101       1.1499      1.00000
    102       1.1609      1.00000
    103       1.1630      1.00000
    104       1.1735      1.00000
    105       1.2059      1.00000
    106       1.2244      1.00000
    107       1.2724      1.00000
    108       1.2916      1.00000
    109       1.3210      1.00000
    110       1.3497      1.00000
    111       1.4230      1.00000
    112       1.5744      1.00000
    113       1.9180      1.00000
    114       1.9690      1.00000
    115       1.9760      1.00000
    116       1.9761      1.00000
    117       2.0080      1.00000
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    119       2.0484      1.00000
    120       2.1423      1.00000
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    122       2.2922      1.00000
    123       2.3445      1.00000
    124       2.4823      1.00000
    125       2.4960      1.00000
    126       2.5575      1.00000
    127       2.5595      1.00000
    128       2.5699      1.00000
    129       2.6282      1.00000
    130       2.6422      1.00000
    131       2.6867      1.00000
    132       2.7123      1.00000
    133       2.7127      1.00000
    134       2.7386      1.00000
    135       2.7432      1.00000
    136       2.7497      1.00000
    137       2.7701      1.00000
    138       2.7887      1.00000
    139       2.7911      1.00000
    140       2.7962      1.00000
    141       2.8166      1.00000
    142       2.8596      1.00000
    143       2.8908      1.00000
    144       2.9119      1.00000
    145       2.9439      1.00000
    146       3.0297      1.00000
    147       3.0484      1.00000
    148       3.0568      1.00000
    149       3.0941      1.00000
    150       3.1012      1.00000
    151       3.2127      1.00000
    152       3.2263      1.00000
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    154       3.4149      1.00000
    155       3.4266      1.00000
    156       3.6895      1.00000
    157       3.7469      1.00000
    158       3.8143      1.00000
    159       3.8818      1.00000
    160       3.8983      1.00000
    161       3.9351      1.00000
    162       4.0374      1.00000
    163       4.0733      1.00000
    164       4.0925      1.00000
    165       4.1320      1.00000
    166       4.1743      1.00000
    167       4.1862      1.00000
    168       4.2195      1.00000
    169       4.2809      1.00000
    170       4.2988      1.00000
    171       4.3784      1.00000
    172       4.3866      1.00000
    173       4.8594      1.00000
    174       4.8951      1.00000
    175       4.9087      1.00000
    176       4.9204      1.00000
    177       5.2105      1.00000
    178       5.2346      1.00000
    179       5.2374      1.00000
    180       5.2504      1.00000
    181       5.2743      1.00000
    182       5.3343      1.00000
    183       5.3414      1.00000
    184       5.4051      1.00000
    185       5.4307      1.00000
    186       5.4596      1.00000
    187       5.4735      1.00000
    188       5.4838      1.00000
    189       5.5499      1.00000
    190       5.5781      1.00000
    191       5.5844      1.00000
    192       5.5970      1.00000
    193       5.6192      1.00000
    194       5.6221      1.00000
    195       5.6434      1.00000
    196       5.6459      1.00000
    197       5.6564      1.00000
    198       5.6636      1.00000
    199       5.6688      1.00000
    200       5.6718      1.00000
    201       5.6871      1.00000
    202       5.6936      1.00000
    203       5.6946      1.00000
    204       5.6987      1.00000
    205       5.7087      1.00000
    206       5.7187      1.00000
    207       5.7354      1.00000
    208       5.7417      1.00000
    209       5.7651      1.00000
    210       5.8659      1.00000
    211       5.9065      1.00000
    212       5.9213      1.00000
    213       5.9308      1.00000
    214       5.9369      1.00000
    215       5.9491      1.00000
    216       5.9877      1.00000
    217       6.0037      1.00000
    218       6.0083      1.00000
    219       6.0282      1.00000
    220       6.0474      1.00000
    221       6.2159      1.00000
    222       6.2233      1.00000
    223       6.2701      1.00000
    224       6.3828      1.00000
    225       7.1516      0.24711
    226       7.1945      0.10754
    227       7.2023      0.07912
    228       7.2157     -0.01716
    229       7.2601     -0.00137
    230       7.2659     -0.00260
    231       7.3932     -0.02936
    232       7.3985     -0.01949
    233       7.4367     -0.01291
    234       7.5023     -0.00208
    235       7.5049     -0.00174
    236       7.5168     -0.00019
    237       7.5914      0.00000
    238       7.6036      0.00000
    239       7.6164      0.00000
    240       7.6305      0.00000
    241       7.6745      0.00000
    242       7.7015      0.00000
    243       7.7136      0.00000
    244       7.7151      0.00000
    245       7.7185      0.00000
    246       7.7270      0.00000
    247       7.7289      0.00000
    248       7.7582      0.00000
    249       7.8054      0.00000
    250       7.8727      0.00000
    251       7.8822      0.00000
    252       8.0161      0.00000
    253       8.0902      0.00000
    254       8.0978      0.00000
    255       8.2622      0.00000
    256       8.2766      0.00000
    257       9.9614      0.00000
    258      10.0501      0.00000
    259      10.0863      0.00000
    260      10.1377      0.00000
    261      10.2055      0.00000
    262      10.3257      0.00000
    263      10.4074      0.00000
    264      10.5203      0.00000
    265      10.6323      0.00000
    266      10.6366      0.00000
    267      10.7286      0.00000
    268      10.8281      0.00000
    269      10.8876      0.00000
    270      10.9494      0.00000
    271      11.1082      0.00000
    272      11.1372      0.00000
    273      11.1386      0.00000
    274      11.3112      0.00000
    275      11.4491      0.00000
    276      11.7811      0.00000
    277      11.9593      0.00000
    278      12.0804      0.00000
    279      12.1750      0.00000
    280      12.1876      0.00000
    281      12.3225      0.00000
    282      12.4131      0.00000
    283      12.5356      0.00000
    284      12.6123      0.00000
    285      12.8183      0.00000
    286      12.8424      0.00000
    287      12.8475      0.00000
    288      12.8829      0.00000
    289      12.8890      0.00000
    290      12.9690      0.00000
    291      13.0008      0.00000
    292      13.0113      0.00000
    293      13.1508      0.00000
    294      13.1777      0.00000
    295      13.2900      0.00000
    296      13.3063      0.00000
    297      13.3587      0.00000
    298      13.3978      0.00000
    299      13.4000      0.00000
    300      13.4562      0.00000
    301      13.4632      0.00000
    302      13.4757      0.00000
    303      13.4999      0.00000
    304      13.6006      0.00000
    305      13.6637      0.00000
    306      13.6907      0.00000
    307      13.7721      0.00000
    308      13.8039      0.00000
    309      13.8183      0.00000
    310      13.8429      0.00000
    311      13.9276      0.00000
    312      14.0534      0.00000
    313      14.2988      0.00000
    314      14.3482      0.00000
    315      14.4052      0.00000
    316      14.5722      0.00000
    317      14.5918      0.00000
    318      14.6086      0.00000
    319      14.8901      0.00000
    320      14.8982      0.00000
    321      15.0184      0.00000
    322      15.0355      0.00000
    323      15.1135      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6629      1.00000
      2     -51.6625      1.00000
      3     -51.6625      1.00000
      4     -51.6612      1.00000
      5     -51.6612      1.00000
      6     -51.6607      1.00000
      7     -51.6217      1.00000
      8     -51.6214      1.00000
      9     -51.6214      1.00000
     10     -51.6192      1.00000
     11     -51.6192      1.00000
     12     -51.6189      1.00000
     13     -51.6021      1.00000
     14     -51.5984      1.00000
     15     -51.5984      1.00000
     16     -51.5962      1.00000
     17     -51.5961      1.00000
     18     -51.5961      1.00000
     19     -51.5888      1.00000
     20     -51.5883      1.00000
     21     -51.5883      1.00000
     22     -51.5878      1.00000
     23     -51.5878      1.00000
     24     -51.5865      1.00000
     25     -51.5865      1.00000
     26     -51.5860      1.00000
     27     -51.5860      1.00000
     28     -51.5853      1.00000
     29     -51.5853      1.00000
     30     -51.5847      1.00000
     31     -51.5787      1.00000
     32     -51.5776      1.00000
     33     -51.5776      1.00000
     34     -51.5762      1.00000
     35     -51.5751      1.00000
     36     -51.5751      1.00000
     37     -51.5630      1.00000
     38     -51.5630      1.00000
     39     -51.5630      1.00000
     40     -51.5354      1.00000
     41     -51.5345      1.00000
     42     -51.5345      1.00000
     43     -51.5297      1.00000
     44     -51.5279      1.00000
     45     -51.5279      1.00000
     46     -51.5195      1.00000
     47     -51.5195      1.00000
     48     -51.5195      1.00000
     49      -8.2642      1.00000
     50      -8.2625      1.00000
     51      -8.2625      1.00000
     52      -8.2358      1.00000
     53      -7.8083      1.00000
     54      -7.7883      1.00000
     55      -7.7883      1.00000
     56      -7.5283      1.00000
     57      -6.8541      1.00000
     58      -6.8541      1.00000
     59      -6.7892      1.00000
     60      -6.7664      1.00000
     61      -6.6195      1.00000
     62      -6.6195      1.00000
     63      -6.5892      1.00000
     64      -6.5783      1.00000
     65      -6.5783      1.00000
     66      -6.5448      1.00000
     67      -6.5448      1.00000
     68      -6.5201      1.00000
     69      -6.4722      1.00000
     70      -6.4722      1.00000
     71      -6.4192      1.00000
     72      -6.4192      1.00000
     73      -6.3682      1.00000
     74      -6.3682      1.00000
     75      -6.3451      1.00000
     76      -6.1925      1.00000
     77      -5.9488      1.00000
     78      -5.9488      1.00000
     79      -5.9149      1.00000
     80      -5.8974      1.00000
     81      -0.7161      1.00000
     82      -0.6520      1.00000
     83      -0.6520      1.00000
     84      -0.4670      1.00000
     85      -0.4022      1.00000
     86      -0.4022      1.00000
     87      -0.3724      1.00000
     88       0.3873      1.00000
     89       0.4294      1.00000
     90       0.4294      1.00000
     91       0.4491      1.00000
     92       0.5015      1.00000
     93       0.5015      1.00000
     94       0.5160      1.00000
     95       0.5520      1.00000
     96       0.5520      1.00000
     97       0.9562      1.00000
     98       0.9562      1.00000
     99       0.9855      1.00000
    100       0.9855      1.00000
    101       0.9862      1.00000
    102       0.9904      1.00000
    103       1.0391      1.00000
    104       1.0391      1.00000
    105       1.1836      1.00000
    106       1.1836      1.00000
    107       1.2907      1.00000
    108       1.4285      1.00000
    109       1.6845      1.00000
    110       1.6845      1.00000
    111       1.7605      1.00000
    112       1.8601      1.00000
    113       1.8921      1.00000
    114       1.9089      1.00000
    115       1.9089      1.00000
    116       1.9514      1.00000
    117       1.9514      1.00000
    118       1.9905      1.00000
    119       1.9905      1.00000
    120       2.0036      1.00000
    121       2.3489      1.00000
    122       2.3551      1.00000
    123       2.3551      1.00000
    124       2.4367      1.00000
    125       2.4367      1.00000
    126       2.4480      1.00000
    127       2.5118      1.00000
    128       2.5297      1.00000
    129       2.5297      1.00000
    130       2.5308      1.00000
    131       2.5890      1.00000
    132       2.5890      1.00000
    133       2.5920      1.00000
    134       2.5920      1.00000
    135       2.6399      1.00000
    136       2.6482      1.00000
    137       2.6482      1.00000
    138       2.6602      1.00000
    139       2.6919      1.00000
    140       2.6919      1.00000
    141       2.7946      1.00000
    142       2.8737      1.00000
    143       2.8919      1.00000
    144       2.8919      1.00000
    145       2.9554      1.00000
    146       2.9554      1.00000
    147       3.0177      1.00000
    148       3.0276      1.00000
    149       3.0276      1.00000
    150       3.0566      1.00000
    151       3.0566      1.00000
    152       3.0573      1.00000
    153       3.4234      1.00000
    154       3.4234      1.00000
    155       3.5271      1.00000
    156       3.5487      1.00000
    157       3.7493      1.00000
    158       3.7493      1.00000
    159       3.7874      1.00000
    160       3.8151      1.00000
    161       3.8151      1.00000
    162       4.0724      1.00000
    163       4.0724      1.00000
    164       4.1532      1.00000
    165       4.4724      1.00000
    166       4.5821      1.00000
    167       4.5999      1.00000
    168       4.5999      1.00000
    169       4.8501      1.00000
    170       4.8533      1.00000
    171       4.8533      1.00000
    172       4.9255      1.00000
    173       4.9255      1.00000
    174       4.9701      1.00000
    175       4.9701      1.00000
    176       4.9840      1.00000
    177       5.1731      1.00000
    178       5.1731      1.00000
    179       5.1879      1.00000
    180       5.2156      1.00000
    181       5.2156      1.00000
    182       5.2266      1.00000
    183       5.2266      1.00000
    184       5.2278      1.00000
    185       5.3380      1.00000
    186       5.3380      1.00000
    187       5.3577      1.00000
    188       5.3966      1.00000
    189       5.5338      1.00000
    190       5.5463      1.00000
    191       5.5463      1.00000
    192       5.5675      1.00000
    193       5.5722      1.00000
    194       5.5722      1.00000
    195       5.5992      1.00000
    196       5.6254      1.00000
    197       5.6254      1.00000
    198       5.6488      1.00000
    199       5.6488      1.00000
    200       5.6519      1.00000
    201       5.6572      1.00000
    202       5.6611      1.00000
    203       5.6698      1.00000
    204       5.6698      1.00000
    205       5.7696      1.00000
    206       5.7696      1.00000
    207       5.7815      1.00000
    208       5.7815      1.00000
    209       5.7943      1.00000
    210       5.9019      1.00000
    211       5.9089      1.00000
    212       5.9248      1.00000
    213       5.9248      1.00000
    214       5.9381      1.00000
    215       5.9381      1.00000
    216       5.9452      1.00000
    217       5.9795      1.00000
    218       5.9795      1.00000
    219       6.0263      1.00000
    220       6.0263      1.00000
    221       6.0552      1.00000
    222       6.0552      1.00000
    223       6.0600      1.00000
    224       6.0960      1.00000
    225       7.0852      0.31600
    226       7.1303      0.17013
    227       7.1303      0.15941
    228       7.3413     -0.08839
    229       7.3480     -0.02921
    230       7.3480     -0.02821
    231       7.3728     -0.02499
    232       7.4677     -0.03012
    233       7.4677     -0.01770
    234       7.4912     -0.00216
    235       7.4912     -0.00190
    236       7.5247     -0.00022
    237       7.5447      0.00000
    238       7.5447      0.00000
    239       7.5740      0.00000
    240       7.5886      0.00000
    241       7.5886      0.00000
    242       7.7590      0.00000
    243       7.7590      0.00000
    244       7.7683      0.00000
    245       7.8665      0.00000
    246       7.9361      0.00000
    247       7.9361      0.00000
    248       7.9654      0.00000
    249       8.1440      0.00000
    250       8.1440      0.00000
    251       8.1445      0.00000
    252       8.1558      0.00000
    253       8.1558      0.00000
    254       8.3484      0.00000
    255       8.3629      0.00000
    256       8.3629      0.00000
    257       9.4164      0.00000
    258       9.5672      0.00000
    259       9.5672      0.00000
    260       9.5986      0.00000
    261      10.0842      0.00000
    262      10.2469      0.00000
    263      10.2469      0.00000
    264      10.2942      0.00000
    265      10.3204      0.00000
    266      10.3204      0.00000
    267      10.4890      0.00000
    268      10.4890      0.00000
    269      10.5413      0.00000
    270      10.9412      0.00000
    271      10.9412      0.00000
    272      11.0703      0.00000
    273      11.4903      0.00000
    274      11.6099      0.00000
    275      11.6099      0.00000
    276      11.6906      0.00000
    277      11.6906      0.00000
    278      11.7527      0.00000
    279      11.8096      0.00000
    280      11.9327      0.00000
    281      11.9327      0.00000
    282      11.9742      0.00000
    283      12.0211      0.00000
    284      12.0211      0.00000
    285      12.2422      0.00000
    286      12.3978      0.00000
    287      12.3978      0.00000
    288      12.4392      0.00000
    289      12.7660      0.00000
    290      12.8474      0.00000
    291      12.8474      0.00000
    292      13.4567      0.00000
    293      13.4580      0.00000
    294      13.4580      0.00000
    295      13.5057      0.00000
    296      13.5673      0.00000
    297      13.5687      0.00000
    298      13.5687      0.00000
    299      13.6233      0.00000
    300      13.6233      0.00000
    301      13.6314      0.00000
    302      13.8666      0.00000
    303      13.8666      0.00000
    304      13.9791      0.00000
    305      13.9791      0.00000
    306      14.0901      0.00000
    307      14.1544      0.00000
    308      14.1544      0.00000
    309      14.5742      0.00000
    310      14.5742      0.00000
    311      14.6425      0.00000
    312      14.7098      0.00000
    313      14.7173      0.00000
    314      14.7173      0.00000
    315      14.7992      0.00000
    316      14.8340      0.00000
    317      14.8340      0.00000
    318      14.8369      0.00000
    319      15.0502      0.00000
    320      15.0515      0.00000
    321      15.0692      0.00000
    322      15.0923      0.00000
    323      15.1125      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.503  14.495   0.000   0.000   0.000   0.000   0.000   0.000
 14.495  24.709   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.983  -0.000   0.000   5.731  -0.000   0.000
  0.000   0.000  -0.000   1.983   0.000  -0.000   5.731   0.000
  0.000   0.000   0.000   0.000   1.983   0.000   0.000   5.731
  0.000   0.000   5.731  -0.000   0.000  16.469  -0.000   0.000
  0.000   0.000  -0.000   5.731   0.000  -0.000  16.469   0.000
  0.000   0.000   0.000   0.000   5.731   0.000   0.000  16.469
 pseudopotential strength for first ion, spin component:           2
  8.503  14.494   0.000   0.000   0.000   0.000   0.000   0.000
 14.494  24.708   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
  3.683  -1.027   0.000   0.000  -0.002   0.000   0.000   0.000
 -1.027   0.341  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   1.215   0.002  -0.002  -0.086  -0.000   0.000
  0.000  -0.000   0.002   1.215  -0.002  -0.000  -0.086   0.000
 -0.002   0.000  -0.002  -0.002   1.228   0.000   0.000  -0.087
  0.000  -0.000  -0.086  -0.000   0.000   0.007   0.000  -0.000
  0.000  -0.000  -0.000  -0.086   0.000   0.000   0.007  -0.000
  0.000  -0.000   0.000   0.000  -0.087  -0.000  -0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  0.003  -0.001  -0.001  -0.001  -0.000   0.000   0.000   0.000
 -0.001   0.001  -0.001  -0.001  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.001   0.001  -0.000  -0.002  -0.000   0.000   0.000
 -0.001  -0.001  -0.000   0.001  -0.002   0.000  -0.000   0.000
 -0.000  -0.000  -0.002  -0.002   0.001   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.387   0.362   0.000   0.748
    2        0.387   0.363   0.000   0.749
    3        0.385   0.360   0.000   0.746
    4        0.386   0.361   0.000   0.747
    5        0.387   0.362   0.000   0.749
    6        0.386   0.363   0.000   0.749
    7        0.396   0.354   0.000   0.751
    8        0.421   6.526   7.385  14.331
    9        0.418   6.519   7.393  14.330
   10        0.412   6.511   7.413  14.336
   11        0.413   6.512   7.429  14.353
   12        0.417   6.513   7.401  14.331
   13        0.418   6.518   7.387  14.324
   14        0.420   6.525   7.463  14.407
   15        0.417   6.518   7.465  14.400
   16        0.412   6.511   7.416  14.340
   17        0.420   6.525   7.471  14.416
   18        0.421   6.525   7.380  14.326
   19        0.417   6.513   7.405  14.335
   20        0.421   6.525   7.397  14.343
   21        0.420   6.526   7.411  14.357
   22        0.412   6.510   7.430  14.353
   23        0.416   6.512   7.455  14.383
   24        1.329   2.398   0.000   3.727
   25        1.327   2.386   0.000   3.713
   26        1.339   2.326   0.000   3.665
   27        1.327   2.380   0.000   3.707
   28        1.329   2.400   0.000   3.729
   29        1.328   2.384   0.000   3.712
   30        1.329   2.399   0.000   3.729
   31        1.360   2.294   0.000   3.654
   32        1.329   2.387   0.000   3.716
   33        1.327   2.387   0.000   3.713
   34        1.328   2.386   0.000   3.715
   35        1.328   2.385   0.000   3.713
   36        1.329   2.380   0.000   3.708
   37        1.359   2.295   0.000   3.655
   38        1.330   2.388   0.000   3.718
   39        1.327   2.382   0.000   3.709
   40        1.329   2.380   0.000   3.709
   41        1.327   2.386   0.000   3.712
   42        1.329   2.387   0.000   3.715
   43        1.360   2.296   0.000   3.656
   44        1.329   2.386   0.000   3.715
   45        1.327   2.381   0.000   3.708
   46        1.329   2.388   0.000   3.718
   47        1.327   2.386   0.000   3.713
   48        1.329   2.389   0.000   3.718
   49        1.329   2.386   0.000   3.715
   50        1.329   2.381   0.000   3.710
   51        1.328   2.386   0.000   3.714
   52        1.359   2.293   0.000   3.652
   53        1.329   2.380   0.000   3.708
   54        1.327   2.388   0.000   3.714
   55        1.327   2.387   0.000   3.714
--------------------------------------------------
tot         52.028 182.752 118.700 353.480
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.000   0.000   0.001
    2        0.001   0.000   0.000   0.001
    3        0.000   0.000   0.000   0.000
    4        0.001   0.000   0.000   0.001
    5        0.001   0.000   0.000   0.001
    6        0.000   0.000   0.000   0.001
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.012  -0.012
    9       -0.000   0.000   0.014   0.014
   10       -0.000   0.000   0.002   0.002
   11        0.000   0.001   0.072   0.073
   12        0.000   0.000   0.036   0.036
   13       -0.000   0.000   0.025   0.025
   14       -0.000  -0.000  -0.015  -0.015
   15       -0.000   0.000   0.018   0.019
   16       -0.000  -0.000  -0.008  -0.008
   17       -0.000  -0.000  -0.014  -0.014
   18       -0.000  -0.000  -0.015  -0.015
   19        0.000   0.000   0.028   0.028
   20       -0.000  -0.000  -0.013  -0.013
   21       -0.000  -0.000  -0.009  -0.009
   22       -0.000  -0.000   0.002   0.001
   23        0.000   0.000   0.032   0.032
   24       -0.000  -0.000   0.000  -0.000
   25        0.001  -0.001   0.000  -0.000
   26       -0.001  -0.000   0.000  -0.001
   27        0.001  -0.001   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.001
   29        0.001  -0.000   0.000   0.001
   30       -0.000  -0.001   0.000  -0.001
   31       -0.000  -0.002   0.000  -0.002
   32        0.001  -0.000   0.000   0.001
   33        0.000  -0.000   0.000  -0.000
   34        0.000  -0.001   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.001
   36        0.001  -0.001   0.000  -0.000
   37        0.000  -0.000   0.000  -0.000
   38       -0.000  -0.001   0.000  -0.001
   39        0.000  -0.001   0.000  -0.000
   40        0.001  -0.000   0.000   0.001
   41       -0.000  -0.000   0.000  -0.000
   42        0.001   0.000   0.000   0.001
   43        0.000  -0.001   0.000  -0.001
   44        0.000   0.000   0.000   0.000
   45        0.001   0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48        0.001  -0.000   0.000   0.000
   49       -0.000   0.000   0.000  -0.000
   50        0.001  -0.000   0.000   0.000
   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   0.001
   55        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.011  -0.008   0.143   0.146
 
    CHARGE:  cpu time    0.7229: real time    0.7270
    FORLOC:  cpu time    0.0562: real time    0.0565
    FORNL :  cpu time    4.4598: real time    4.4868
    STRESS:  cpu time   13.8472: real time   13.9336
    FORCOR:  cpu time    0.3569: real time    0.3588
    FORHAR:  cpu time    0.0897: real time    0.0902
    MIXING:  cpu time    0.0101: real time    0.0101
    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   -9870.82321 -9870.82321 -9870.82321    42.14789   -42.14789    42.14789
  Hartree  7606.46972  7606.46972  7606.46972    21.88427   -21.88427    21.88427
  E(xc)   -2320.43541 -2320.43541 -2320.43541    -0.05969     0.05969    -0.05969
  Local   -5116.89839 -5116.89839 -5116.89839   -63.02950    63.02950   -63.02950
  n-local  1922.53383  1926.62030  1931.53033     1.57659    -1.52653     1.54480
  augment  1768.77668  1768.77668  1768.77668     0.29656    -0.29656     0.29656
  Kinetic  4719.29783  4741.54602  4748.25294    -1.85210     2.16109    -1.95416
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.25692     0.25692     0.25692     0.79971    -0.79971     0.79971
  in kB       0.46486     0.46486     0.46486     1.44697    -1.44697     1.44697
  external pressure =        0.46 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
 -----------------------------------------------------------------------------------------------
   -.420E+00 -.101E+01 -.101E+01   0.381E+00 0.993E+00 0.993E+00   0.406E-01 0.169E-01 0.169E-01   0.281E-03 0.104E-03 0.104E-03
   0.248E+01 0.240E+01 0.240E+01   -.273E+01 -.263E+01 -.263E+01   0.260E+00 0.268E+00 0.268E+00   -.837E-04 0.481E-04 0.481E-04
   0.101E+01 -.101E+01 0.420E+00   -.993E+00 0.993E+00 -.381E+00   -.169E-01 0.169E-01 -.406E-01   -.104E-03 0.104E-03 -.281E-03
   0.101E+01 0.420E+00 -.101E+01   -.993E+00 -.381E+00 0.993E+00   -.169E-01 -.406E-01 0.169E-01   -.104E-03 -.281E-03 0.104E-03
   -.240E+01 -.248E+01 0.240E+01   0.263E+01 0.273E+01 -.263E+01   -.268E+00 -.260E+00 0.268E+00   -.481E-04 0.837E-04 0.481E-04
   -.240E+01 0.240E+01 -.248E+01   0.263E+01 -.263E+01 0.273E+01   -.268E+00 0.268E+00 -.260E+00   -.481E-04 0.481E-04 0.837E-04
   -.962E+01 0.962E+01 0.962E+01   0.918E+01 -.918E+01 -.918E+01   0.117E+01 -.117E+01 -.117E+01   -.190E-06 0.190E-06 0.190E-06
   0.333E+02 0.196E+02 0.330E+02   -.334E+02 -.172E+02 -.330E+02   0.158E+00 -.240E+01 0.544E-01   0.143E-02 0.116E-02 -.148E-02
   -.405E+02 -.175E+02 0.405E+02   0.407E+02 0.150E+02 -.407E+02   -.193E+00 0.251E+01 0.193E+00   0.966E-03 -.181E-03 -.966E-03
   0.448E+01 -.448E+01 -.370E+01   -.431E+01 0.431E+01 0.498E+01   -.206E+00 0.206E+00 -.124E+01   0.485E-03 -.485E-03 0.813E-03
   0.174E+01 -.174E+01 -.174E+01   -.191E+01 0.191E+01 0.191E+01   0.168E+00 -.168E+00 -.168E+00   0.113E-04 -.113E-04 -.113E-04
   0.387E+02 -.387E+02 -.236E+02   -.388E+02 0.388E+02 0.205E+02   0.106E+00 -.106E+00 0.303E+01   0.239E-03 -.239E-03 0.227E-02
   -.405E+02 0.405E+02 -.175E+02   0.407E+02 -.407E+02 0.150E+02   -.193E+00 0.193E+00 0.251E+01   0.966E-03 -.966E-03 -.181E-03
   -.196E+02 -.333E+02 0.330E+02   0.172E+02 0.334E+02 -.330E+02   0.240E+01 -.158E+00 0.544E-01   -.116E-02 -.143E-02 -.148E-02
   0.175E+02 0.405E+02 0.405E+02   -.150E+02 -.407E+02 -.407E+02   -.251E+01 0.193E+00 0.193E+00   0.181E-03 -.966E-03 -.966E-03
   0.448E+01 -.370E+01 -.448E+01   -.431E+01 0.498E+01 0.431E+01   -.206E+00 -.124E+01 0.206E+00   0.485E-03 0.813E-03 -.485E-03
   -.196E+02 0.330E+02 -.333E+02   0.172E+02 -.330E+02 0.334E+02   0.240E+01 0.544E-01 -.158E+00   -.116E-02 -.148E-02 -.143E-02
   0.333E+02 0.330E+02 0.196E+02   -.334E+02 -.330E+02 -.172E+02   0.158E+00 0.544E-01 -.240E+01   0.143E-02 -.148E-02 0.116E-02
   0.387E+02 -.236E+02 -.387E+02   -.388E+02 0.205E+02 0.388E+02   0.106E+00 0.303E+01 -.106E+00   0.239E-03 0.227E-02 -.239E-03
   -.330E+02 -.333E+02 0.196E+02   0.330E+02 0.334E+02 -.172E+02   -.544E-01 -.158E+00 -.240E+01   0.148E-02 -.143E-02 0.116E-02
   -.330E+02 0.196E+02 -.333E+02   0.330E+02 -.172E+02 0.334E+02   -.544E-01 -.240E+01 -.158E+00   0.148E-02 0.116E-02 -.143E-02
   0.370E+01 -.448E+01 -.448E+01   -.498E+01 0.431E+01 0.431E+01   0.124E+01 0.206E+00 0.206E+00   -.813E-03 -.485E-03 -.485E-03
   0.236E+02 -.387E+02 -.387E+02   -.205E+02 0.388E+02 0.388E+02   -.303E+01 -.106E+00 -.106E+00   -.227E-02 -.239E-03 -.239E-03
   -.181E+03 -.182E+03 0.181E+03   0.181E+03 0.182E+03 -.181E+03   -.254E+00 0.661E+00 0.254E+00   0.584E-03 -.305E-04 -.584E-03
   0.190E+03 -.190E+03 0.197E+03   -.190E+03 0.190E+03 -.197E+03   0.115E+00 -.115E+00 -.297E+00   0.160E-03 -.160E-03 -.646E-03
   0.201E+03 -.201E+03 -.201E+03   -.201E+03 0.201E+03 0.201E+03   0.256E+00 -.256E+00 -.256E+00   0.130E-02 -.130E-02 -.130E-02
   -.197E+03 -.190E+03 -.190E+03   0.197E+03 0.190E+03 0.190E+03   0.297E+00 -.115E+00 -.115E+00   0.646E-03 -.160E-03 -.160E-03
   -.181E+03 0.181E+03 -.182E+03   0.181E+03 -.181E+03 0.182E+03   -.254E+00 0.254E+00 0.661E+00   0.584E-03 -.584E-03 -.305E-04
   0.190E+03 0.197E+03 -.190E+03   -.190E+03 -.197E+03 0.190E+03   0.115E+00 -.297E+00 -.115E+00   0.160E-03 -.646E-03 -.160E-03
   0.182E+03 0.181E+03 0.181E+03   -.182E+03 -.181E+03 -.181E+03   -.661E+00 0.254E+00 0.254E+00   0.305E-04 -.584E-03 -.584E-03
   -.222E+03 0.222E+03 0.222E+03   0.225E+03 -.225E+03 -.225E+03   -.341E+01 0.341E+01 0.341E+01   -.117E-03 0.117E-03 0.117E-03
   -.177E+03 -.174E+03 0.189E+03   0.177E+03 0.174E+03 -.188E+03   -.854E-01 -.469E-01 -.382E+00   0.203E-04 -.354E-03 0.684E-03
   -.189E+03 -.193E+03 -.195E+03   0.189E+03 0.193E+03 0.195E+03   -.114E+00 -.112E+00 0.271E+00   -.153E-03 -.123E-03 0.735E-04
   -.177E+03 0.189E+03 -.174E+03   0.177E+03 -.188E+03 0.174E+03   -.854E-01 -.382E+00 -.469E-01   0.203E-04 0.684E-03 -.354E-03
   -.189E+03 0.196E+03 0.189E+03   0.189E+03 -.196E+03 -.189E+03   -.164E+00 -.341E+00 0.164E+00   -.885E-03 -.214E-04 0.885E-03
   0.192E+03 0.192E+03 0.192E+03   -.192E+03 -.192E+03 -.192E+03   -.148E+00 -.467E-01 -.467E-01   -.918E-03 0.563E-03 0.563E-03
   0.221E+03 0.221E+03 -.221E+03   -.224E+03 -.225E+03 0.224E+03   0.336E+01 0.330E+01 -.336E+01   0.733E-03 0.239E-03 -.733E-03
   0.189E+03 -.177E+03 -.177E+03   -.188E+03 0.177E+03 0.177E+03   -.447E+00 -.733E-01 -.733E-01   -.133E-03 -.875E-03 -.875E-03
   0.195E+03 -.193E+03 0.189E+03   -.195E+03 0.193E+03 -.189E+03   -.271E+00 -.112E+00 0.114E+00   -.735E-04 -.123E-03 0.153E-03
   -.192E+03 -.192E+03 0.192E+03   0.192E+03 0.192E+03 -.192E+03   0.467E-01 0.148E+00 -.467E-01   -.563E-03 0.918E-03 0.563E-03
   -.189E+03 0.189E+03 0.196E+03   0.189E+03 -.189E+03 -.196E+03   -.164E+00 0.164E+00 -.341E+00   -.885E-03 0.885E-03 -.214E-04
   0.174E+03 0.177E+03 0.189E+03   -.174E+03 -.177E+03 -.188E+03   0.469E-01 0.854E-01 -.382E+00   0.354E-03 -.203E-04 0.684E-03
   0.221E+03 -.221E+03 0.221E+03   -.224E+03 0.224E+03 -.225E+03   0.336E+01 -.336E+01 0.330E+01   0.733E-03 -.733E-03 0.239E-03
   0.177E+03 -.189E+03 -.177E+03   -.177E+03 0.188E+03 0.177E+03   0.733E-01 0.447E+00 -.733E-01   0.875E-03 0.133E-03 -.875E-03
   0.195E+03 0.189E+03 -.193E+03   -.195E+03 -.189E+03 0.193E+03   -.271E+00 0.114E+00 -.112E+00   -.735E-04 0.153E-03 -.123E-03
   -.189E+03 0.177E+03 -.174E+03   0.188E+03 -.177E+03 0.174E+03   0.382E+00 0.854E-01 -.469E-01   -.684E-03 -.203E-04 -.354E-03
   -.189E+03 -.195E+03 -.193E+03   0.189E+03 0.195E+03 0.193E+03   -.114E+00 0.271E+00 -.112E+00   -.153E-03 0.735E-04 -.123E-03
   -.189E+03 -.174E+03 0.177E+03   0.188E+03 0.174E+03 -.177E+03   0.382E+00 -.469E-01 0.854E-01   -.684E-03 -.354E-03 -.203E-04
   0.177E+03 -.177E+03 -.189E+03   -.177E+03 0.177E+03 0.188E+03   0.733E-01 -.733E-01 0.447E+00   0.875E-03 -.875E-03 0.133E-03
   -.192E+03 0.192E+03 -.192E+03   0.192E+03 -.192E+03 0.192E+03   0.467E-01 -.467E-01 0.148E+00   -.563E-03 0.563E-03 0.918E-03
   0.174E+03 0.189E+03 0.177E+03   -.174E+03 -.188E+03 -.177E+03   0.469E-01 -.382E+00 0.854E-01   0.354E-03 0.684E-03 -.203E-04
   -.221E+03 -.221E+03 -.221E+03   0.225E+03 0.224E+03 0.224E+03   -.330E+01 -.336E+01 -.336E+01   -.239E-03 -.733E-03 -.733E-03
   -.196E+03 0.189E+03 0.189E+03   0.196E+03 -.189E+03 -.189E+03   0.341E+00 0.164E+00 0.164E+00   0.214E-04 0.885E-03 0.885E-03
   0.193E+03 0.189E+03 -.195E+03   -.193E+03 -.189E+03 0.195E+03   0.112E+00 0.114E+00 0.271E+00   0.123E-03 0.153E-03 0.735E-04
   0.193E+03 -.195E+03 0.189E+03   -.193E+03 0.195E+03 -.189E+03   0.112E+00 0.271E+00 0.114E+00   0.123E-03 0.735E-04 0.153E-03
 -----------------------------------------------------------------------------------------------
   -.629E+00 0.629E+00 0.629E+00   -.284E-12 -.142E-12 0.369E-12   0.632E+00 -.632E+00 -.632E+00   0.544E-02 -.544E-02 -.544E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00024     -0.00134     -0.00134         0.002278     -0.004741     -0.004741
      2.38369      7.18717      7.18717         0.010597      0.040725      0.040725
      4.80270     -0.00134      4.80112         0.004741     -0.004741     -0.002278
      4.80270      4.80112     -0.00134         0.004741     -0.002278     -0.004741
      7.21692      2.41768      7.18717        -0.040725     -0.010597      0.040725
      7.21692      7.18717      2.41768        -0.040725      0.040725     -0.010597
      2.14561      2.65575      2.65575         0.727412     -0.727412     -0.727412
      1.21656      1.20789      6.03082        -0.014278     -0.015166      0.051507
      8.38095      8.39146      6.02314        -0.010041     -0.012579      0.010041
      3.60639      1.19497      8.41923        -0.036494      0.036494      0.039501
      5.99792      8.40617      8.40617        -0.001418      0.001418      0.001418
      1.22366      3.57770      8.38435        -0.014878      0.014878     -0.014430
      8.38095      6.02314      8.39146        -0.010041      0.010041     -0.012579
      3.59348      3.58480      6.03082         0.015166      0.014278      0.051507
      6.01262      6.02314      6.02314         0.012579      0.010041      0.010041
      3.60639      8.41923      1.19497        -0.036494      0.039501      0.036494
      3.59348      6.03082      3.58480         0.015166      0.051507      0.014278
      1.21656      6.03082      1.20789        -0.014278      0.051507     -0.015166
      1.22366      8.38435      3.57770        -0.014878     -0.014430      0.014878
      8.37327      3.58480      1.20789        -0.051507      0.014278     -0.015166
      8.37327      1.20789      3.58480        -0.051507     -0.015166      0.014278
      5.98486      1.19497      1.19497        -0.039501      0.036494      0.036494
      6.01974      3.57770      3.57770         0.014430      0.014878      0.014878
      1.02604      1.07292      3.77532        -0.028199      0.066831      0.028199
      6.12731      8.27677      6.14312         0.003799     -0.003799      0.003551
      3.69748      1.10388      1.10388        -0.147218      0.147218      0.147218
      8.26096      8.27677      8.27677        -0.003551     -0.003799     -0.003799
      1.02604      3.77532      1.07292        -0.028199      0.028199      0.066831
      6.12731      6.14312      8.27677         0.003799      0.003551     -0.003799
      3.72844      3.77532      3.77532        -0.066831      0.028199      0.028199
      8.24037      6.16372      6.16372         0.000874     -0.000874     -0.000874
      1.06120      5.86403      8.50977        -0.010709      0.013505     -0.023439
      3.47731      8.27865      3.45657         0.000609      0.035558     -0.015249
      1.06120      8.50977      5.86403        -0.010709     -0.023439      0.013505
      3.47750      6.14167      1.32386         0.004300      0.028350     -0.004300
      3.72545      8.52884      8.52884         0.001302      0.032476      0.032476
      1.36363      6.15675      3.43773         0.017500     -0.008514     -0.017500
      3.71058      5.86666      5.86666         0.019049      0.051516      0.051516
      1.34479      8.27865      1.32405         0.015249      0.035558     -0.000609
      5.87525      1.07591      8.52884        -0.032476     -0.001302      0.032476
      3.47750      1.32386      6.14167         0.004300     -0.004300      0.028350
      8.54005      3.74017      8.50977        -0.013505      0.010709     -0.023439
      1.36363      3.43773      6.15675         0.017500     -0.017500     -0.008514
      8.53743      1.09079      5.86666        -0.051516     -0.019049      0.051516
      1.34479      1.32405      8.27865         0.015249     -0.000609      0.035558
      5.89432      3.74017      5.86403         0.023439      0.010709      0.013505
      3.47731      3.45657      8.27865         0.000609     -0.015249      0.035558
      5.89432      5.86403      3.74017         0.023439      0.013505      0.010709
      8.53743      5.86666      1.09079        -0.051516      0.051516     -0.019049
      5.87525      8.52884      1.07591        -0.032476      0.032476     -0.001302
      8.54005      8.50977      3.74017        -0.013505     -0.023439      0.010709
      8.24734      3.43773      3.43773         0.008514     -0.017500     -0.017500
      8.26241      1.32386      1.32386        -0.028350     -0.004300     -0.004300
      6.12543      1.32405      3.45657        -0.035558     -0.000609     -0.015249
      6.12543      3.45657      1.32405        -0.035558     -0.015249     -0.000609
 -----------------------------------------------------------------------------------
    total drift:                                0.007968     -0.007969     -0.007968


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.94107373 eV

  energy  without entropy=     -299.94107373  energy(sigma->0) =     -299.94107373
 
 d Force = 0.2760621E-01[ 0.194E-01, 0.358E-01]  d Energy = 0.2783141E-01-0.225E-03
 d Force = 0.3109477E+01[ 0.302E+01, 0.320E+01]  d Ewald  = 0.3109630E+01-0.153E-03


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


    POTLOK:  cpu time    0.3405: real time    0.3429


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


  energy of chain is (eV)         0.000000 for this image         0.000000
  tangential force (eV/A)        -1.226912
  left and right image   0.425844  0.424581 A
 TANGENT                                        CHAIN-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00130     -0.00212     -0.00212         0.001600     -0.002601     -0.002601
     -0.00076      0.00399      0.00399        -0.000936      0.004901      0.004901
      0.00212     -0.00212     -0.00130         0.002601     -0.002601     -0.001600
      0.00212     -0.00130     -0.00212         0.002601     -0.001600     -0.002601
     -0.00399      0.00076      0.00399        -0.004901      0.000936      0.004901
     -0.00399      0.00399      0.00076        -0.004901      0.004901      0.000936
     -0.57063      0.57063      0.57063        -0.700117      0.700117      0.700117
     -0.01018     -0.01179      0.00726        -0.012494     -0.014470      0.008909
      0.00001      0.00132     -0.00001         0.000017      0.001619     -0.000017
      0.01010     -0.01010      0.02207         0.012398     -0.012398      0.027079
     -0.00063      0.00063      0.00063        -0.000772      0.000772      0.000772
      0.00234     -0.00234     -0.00972         0.002867     -0.002867     -0.011930
      0.00001     -0.00001      0.00132         0.000017     -0.000017      0.001619
      0.01179      0.01018      0.00726         0.014470      0.012494      0.008909
     -0.00132     -0.00001     -0.00001        -0.001619     -0.000017     -0.000017
      0.01010      0.02207     -0.01010         0.012398      0.027079     -0.012398
      0.01179      0.00726      0.01018         0.014470      0.008909      0.012494
     -0.01018      0.00726     -0.01179        -0.012494      0.008909     -0.014470
      0.00234     -0.00972     -0.00234         0.002867     -0.011930     -0.002867
     -0.00726      0.01018     -0.01179        -0.008909      0.012494     -0.014470
     -0.00726     -0.01179      0.01018        -0.008909     -0.014470      0.012494
     -0.02207     -0.01010     -0.01010        -0.027079     -0.012398     -0.012398
      0.00972     -0.00234     -0.00234         0.011930     -0.002867     -0.002867
     -0.04367     -0.03386      0.04367        -0.053575     -0.041545      0.053575
     -0.00051      0.00051     -0.00110        -0.000629      0.000629     -0.001355
     -0.00025      0.00025      0.00025        -0.000306      0.000306      0.000306
      0.00110      0.00051      0.00051         0.001355      0.000629      0.000629
     -0.04367      0.04367     -0.03386        -0.053575      0.053575     -0.041545
     -0.00051     -0.00110      0.00051        -0.000629     -0.001355      0.000629
      0.03386      0.04367      0.04367         0.041545      0.053575      0.053575
     -0.00022      0.00022      0.00022        -0.000272      0.000272      0.000272
      0.00064      0.00337     -0.00223         0.000790      0.004131     -0.002739
      0.00236      0.00319     -0.00439         0.002899      0.003916     -0.005392
      0.00064     -0.00223      0.00337         0.000790     -0.002739      0.004131
      0.00229     -0.00436     -0.00229         0.002807     -0.005348     -0.002807
      0.00485      0.00434      0.00434         0.005954      0.005322      0.005322
      0.00235     -0.03133     -0.00235         0.002877     -0.038437     -0.002877
      0.00157      0.00795      0.00795         0.001921      0.009754      0.009754
      0.00439      0.00319     -0.00236         0.005392      0.003916     -0.002899
     -0.00434     -0.00485      0.00434        -0.005322     -0.005954      0.005322
      0.00229     -0.00229     -0.00436         0.002807     -0.002807     -0.005348
     -0.00337     -0.00064     -0.00223        -0.004131     -0.000790     -0.002739
      0.00235     -0.00235     -0.03133         0.002877     -0.002877     -0.038437
     -0.00795     -0.00157      0.00795        -0.009754     -0.001921      0.009754
      0.00439     -0.00236      0.00319         0.005392     -0.002899      0.003916
      0.00223     -0.00064      0.00337         0.002739     -0.000790      0.004131
      0.00236     -0.00439      0.00319         0.002899     -0.005392      0.003916
      0.00223      0.00337     -0.00064         0.002739      0.004131     -0.000790
     -0.00795      0.00795     -0.00157        -0.009754      0.009754     -0.001921
     -0.00434      0.00434     -0.00485        -0.005322      0.005322     -0.005954
     -0.00337     -0.00223     -0.00064        -0.004131     -0.002739     -0.000790
      0.03133     -0.00235     -0.00235         0.038437     -0.002877     -0.002877
      0.00436     -0.00229     -0.00229         0.005348     -0.002807     -0.002807
     -0.00319     -0.00236     -0.00439        -0.003916     -0.002899     -0.005392
     -0.00319     -0.00439     -0.00236        -0.003916     -0.005392     -0.002899
 -----------------------------------------------------------------------------------
 CHAIN + TOTAL  (eV/Angst)
 ----------------------------------------------
      0.00388     -0.00734     -0.00734
      0.00966      0.04563      0.04563
      0.00734     -0.00734     -0.00388
      0.00734     -0.00388     -0.00734
     -0.04563     -0.00966      0.04563
     -0.04563      0.04563     -0.00966
      0.02729     -0.02729     -0.02729
     -0.02677     -0.02964      0.06042
     -0.01002     -0.01096      0.01002
     -0.02410      0.02410      0.06658
     -0.00219      0.00219      0.00219
     -0.01201      0.01201     -0.02636
     -0.01002      0.01002     -0.01096
      0.02964      0.02677      0.06042
      0.01096      0.01002      0.01002
     -0.02410      0.06658      0.02410
      0.02964      0.06042      0.02677
     -0.02677      0.06042     -0.02964
     -0.01201     -0.02636      0.01201
     -0.06042      0.02677     -0.02964
     -0.06042     -0.02964      0.02677
     -0.06658      0.02410      0.02410
      0.02636      0.01201      0.01201
     -0.08177      0.02529      0.08177
      0.00317     -0.00317      0.00220
     -0.14752      0.14752      0.14752
     -0.00220     -0.00317     -0.00317
     -0.08177      0.08177      0.02529
      0.00317      0.00220     -0.00317
     -0.02529      0.08177      0.08177
      0.00060     -0.00060     -0.00060
     -0.00992      0.01764     -0.02618
      0.00351      0.03947     -0.02064
     -0.00992     -0.02618      0.01764
      0.00711      0.02300     -0.00711
      0.00726      0.03780      0.03780
      0.02038     -0.04695     -0.02038
      0.02097      0.06127      0.06127
      0.02064      0.03947     -0.00351
     -0.03780     -0.00726      0.03780
      0.00711     -0.00711      0.02300
     -0.01764      0.00992     -0.02618
      0.02038     -0.02038     -0.04695
     -0.06127     -0.02097      0.06127
      0.02064     -0.00351      0.03947
      0.02618      0.00992      0.01764
      0.00351     -0.02064      0.03947
      0.02618      0.01764      0.00992
     -0.06127      0.06127     -0.02097
     -0.03780      0.03780     -0.00726
     -0.01764     -0.02618      0.00992
      0.04695     -0.02038     -0.02038
     -0.02300     -0.00711     -0.00711
     -0.03947     -0.00351     -0.02064
     -0.03947     -0.02064     -0.00351
 ----------------------------------------------
 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   75.7033: real time   75.9886
    FEWALD:  cpu time    0.0015: real time    0.0015

 real space projection operators:
  total allocation   :      16188.89 KBytes
  max/ min on nodes  :       1381.75       1315.62

    ORTHCH:  cpu time    1.9704: real time    1.9839
     LOOP+:  cpu time  364.7815: real time  366.8191


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


    POTLOK:  cpu time    0.3100: real time    0.3132
    SETDIJ:  cpu time    0.0278: real time    0.0279
     EDDAV:  cpu time   25.8302: real time   25.9796
 BZINTS: Fermi energy:  6.993194;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532402
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6882: real time    0.6915
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time   26.8650: real time   27.0210

 eigenvalue-minimisations  :  7704
 total energy-change (2. order) : 0.1342475E+00  (-0.3916679E+00)
 number of electron     453.0000006 magnetization       0.1665214
 augmentation part      131.9816363 magnetization       0.1180787

 Broyden mixing:
  rms(total) = 0.11339E+00    rms(broyden)= 0.11281E+00
  rms(prec ) = 0.11996E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29619.56461169
  -Hartree energ DENC   =    -22812.67804422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45169622
  PAW double counting   =     63371.99726197   -66215.85957588
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.15953553
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.80682708 eV

  energy without entropy =     -299.80682708  energy(sigma->0) =     -299.80682708


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




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


    POTLOK:  cpu time    0.3154: real time    0.3176
    SETDIJ:  cpu time    0.0282: real time    0.0283
     EDDAV:  cpu time   19.5900: real time   19.7085
 BZINTS: Fermi energy:  6.988684;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532898
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6925: real time    0.6965
    MIXING:  cpu time    0.0061: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time   20.6354: real time   20.7602

 eigenvalue-minimisations  :  5496
 total energy-change (2. order) :-0.1519437E+00  (-0.1559336E+00)
 number of electron     453.0000006 magnetization       0.1660238
 augmentation part      132.0371932 magnetization       0.1170322

 Broyden mixing:
  rms(total) = 0.62479E-01    rms(broyden)= 0.62438E-01
  rms(prec ) = 0.74538E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7090
  0.7090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29619.56461169
  -Hartree energ DENC   =    -22811.51690072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.41676218
  PAW double counting   =     63397.81414000   -66241.41866298
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.69547958
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.95877073 eV

  energy without entropy =     -299.95877073  energy(sigma->0) =     -299.95877073


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




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


    POTLOK:  cpu time    0.2879: real time    0.2898
    SETDIJ:  cpu time    0.0270: real time    0.0272
     EDDAV:  cpu time   22.3732: real time   22.5173
 BZINTS: Fermi energy:  6.995561;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.528312
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.7070: real time    0.7108
    MIXING:  cpu time    0.0081: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time   23.4062: real time   23.5560

 eigenvalue-minimisations  :  6536
 total energy-change (2. order) :-0.5985752E-02  (-0.6969287E-02)
 number of electron     453.0000005 magnetization       0.1651791
 augmentation part      131.9538938 magnetization       0.1214370

 Broyden mixing:
  rms(total) = 0.11581E+00    rms(broyden)= 0.11576E+00
  rms(prec ) = 0.16462E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4546
  0.7158  0.1935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29619.56461169
  -Hartree energ DENC   =    -22813.66016403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.48390607
  PAW double counting   =     63388.94216119   -66232.98965653
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.18237356
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.96475649 eV

  energy without entropy =     -299.96475649  energy(sigma->0) =     -299.96475649


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




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


    POTLOK:  cpu time    0.3225: real time    0.3246
    SETDIJ:  cpu time    0.0276: real time    0.0277
     EDDAV:  cpu time   21.2494: real time   21.3818
 BZINTS: Fermi energy:  6.994001;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532447
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7112: real time    0.7150
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time   22.3212: real time   22.4598

 eigenvalue-minimisations  :  6112
 total energy-change (2. order) : 0.4547026E-02  (-0.3056627E-02)
 number of electron     453.0000006 magnetization       0.1653041
 augmentation part      131.9691276 magnetization       0.1151359

 Broyden mixing:
  rms(total) = 0.43819E-01    rms(broyden)= 0.43733E-01
  rms(prec ) = 0.53705E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5368
  0.7325  0.7325  0.1453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29619.56461169
  -Hartree energ DENC   =    -22813.09931796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.46873854
  PAW double counting   =     63385.60865081   -66229.57045054
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4360.80920069
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.96020946 eV

  energy without entropy =     -299.96020946  energy(sigma->0) =     -299.96020946


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




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


    POTLOK:  cpu time    0.3203: real time    0.3230
    SETDIJ:  cpu time    0.0273: real time    0.0275
     EDDAV:  cpu time   21.2713: real time   21.4011
 BZINTS: Fermi energy:  6.989210;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.533452
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7024: real time    0.7064
    MIXING:  cpu time    0.0083: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time   22.3327: real time   22.4693

 eigenvalue-minimisations  :  6088
 total energy-change (2. order) :-0.1975036E-02  (-0.1039243E-02)
 number of electron     453.0000006 magnetization       0.1637415
 augmentation part      132.0291932 magnetization       0.1198995

 Broyden mixing:
  rms(total) = 0.56036E-01    rms(broyden)= 0.56009E-01
  rms(prec ) = 0.76984E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5600
  0.9574  0.9574  0.1357  0.1896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29619.56461169
  -Hartree energ DENC   =    -22811.51422186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.42473508
  PAW double counting   =     63378.80173680   -66222.47760940
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.63819548
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.96218450 eV

  energy without entropy =     -299.96218450  energy(sigma->0) =     -299.96218450


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




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


    POTLOK:  cpu time    0.3207: real time    0.3230
    SETDIJ:  cpu time    0.0277: real time    0.0279
     EDDAV:  cpu time   21.0861: real time   21.2132
 BZINTS: Fermi energy:  6.987207;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.531392
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.7020: real time    0.7060
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time   22.1477: real time   22.2813

 eigenvalue-minimisations  :  6024
 total energy-change (2. order) : 0.2336389E-02  (-0.6879502E-03)
 number of electron     453.0000006 magnetization       0.1626902
 augmentation part      132.0511229 magnetization       0.1144574

 Broyden mixing:
  rms(total) = 0.30890E-01    rms(broyden)= 0.30856E-01
  rms(prec ) = 0.39483E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6394
  1.2264  1.2264  0.4456  0.1674  0.1313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29619.56461169
  -Hartree energ DENC   =    -22810.95160493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.41023483
  PAW double counting   =     63371.34835062   -66214.91345734
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4363.29474164
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.95984811 eV

  energy without entropy =     -299.95984811  energy(sigma->0) =     -299.95984811


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




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


    POTLOK:  cpu time    0.2828: real time    0.2847
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time   21.9284: real time   22.0594
 BZINTS: Fermi energy:  6.993215;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532957
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6866: real time    0.6901
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time   22.9350: real time   23.0715

 eigenvalue-minimisations  :  6376
 total energy-change (2. order) :-0.3780141E-03  (-0.1976597E-03)
 number of electron     453.0000006 magnetization       0.1617585
 augmentation part      131.9842558 magnetization       0.1141635

 Broyden mixing:
  rms(total) = 0.18809E-01    rms(broyden)= 0.18799E-01
  rms(prec ) = 0.23897E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6885
  1.4606  1.4606  0.6304  0.2847  0.1643  0.1306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29619.56461169
  -Hartree energ DENC   =    -22812.78827349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.46301183
  PAW double counting   =     63368.16470660   -66212.04571715
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.19532429
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.96022612 eV

  energy without entropy =     -299.96022612  energy(sigma->0) =     -299.96022612


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




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


    POTLOK:  cpu time    0.3265: real time    0.3291
    SETDIJ:  cpu time    0.0283: real time    0.0285
     EDDAV:  cpu time   22.2997: real time   22.4388
 BZINTS: Fermi energy:  6.993485;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532224
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.7192: real time    0.7233
    MIXING:  cpu time    0.0080: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time   23.3849: real time   23.5310

 eigenvalue-minimisations  :  6512
 total energy-change (2. order) : 0.2028904E-03  (-0.1960901E-03)
 number of electron     453.0000006 magnetization       0.1604172
 augmentation part      131.9764855 magnetization       0.1147928

 Broyden mixing:
  rms(total) = 0.23141E-01    rms(broyden)= 0.23129E-01
  rms(prec ) = 0.33067E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6870
  2.0932  1.1553  0.7388  0.3465  0.1307  0.1623  0.1824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29619.56461169
  -Hartree energ DENC   =    -22812.92325899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.46704824
  PAW double counting   =     63364.39852673   -66208.31235290
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.03135669
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.96002323 eV

  energy without entropy =     -299.96002323  energy(sigma->0) =     -299.96002323


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




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


    POTLOK:  cpu time    0.3184: real time    0.3210
    SETDIJ:  cpu time    0.0278: real time    0.0279
     EDDAV:  cpu time   21.4559: real time   21.6001
 BZINTS: Fermi energy:  6.991977;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532468
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7146: real time    0.7184
    MIXING:  cpu time    0.0093: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time   22.5289: real time   22.6799

 eigenvalue-minimisations  :  6208
 total energy-change (2. order) : 0.1164192E-03  (-0.1090712E-03)
 number of electron     453.0000006 magnetization       0.1596010
 augmentation part      131.9940160 magnetization       0.1130981

 Broyden mixing:
  rms(total) = 0.40292E-02    rms(broyden)= 0.40036E-02
  rms(prec ) = 0.43478E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7057
  2.4062  0.9495  0.7471  0.7471  0.3319  0.1306  0.1713  0.1621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29619.56461169
  -Hartree energ DENC   =    -22812.39469461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45255766
  PAW double counting   =     63360.35684610   -66204.18768409
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.62830225
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.95990681 eV

  energy without entropy =     -299.95990681  energy(sigma->0) =     -299.95990681


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




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


    POTLOK:  cpu time    0.3210: real time    0.3231
    SETDIJ:  cpu time    0.0277: real time    0.0278
     EDDAV:  cpu time   19.6460: real time   19.7634
 BZINTS: Fermi energy:  6.991961;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532512
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7091: real time    0.7129
    MIXING:  cpu time    0.0091: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time   20.7161: real time   20.8396

 eigenvalue-minimisations  :  5536
 total energy-change (2. order) :-0.5460277E-04  (-0.6099566E-05)
 number of electron     453.0000006 magnetization       0.1589883
 augmentation part      131.9957998 magnetization       0.1126318

 Broyden mixing:
  rms(total) = 0.33590E-02    rms(broyden)= 0.33576E-02
  rms(prec ) = 0.38984E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7267
  2.4220  0.8903  0.8903  0.9531  0.5855  0.3329  0.1306  0.1619  0.1739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29619.56461169
  -Hartree energ DENC   =    -22812.38577335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45268134
  PAW double counting   =     63358.33794783   -66202.16339517
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.64279244
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.95996142 eV

  energy without entropy =     -299.95996142  energy(sigma->0) =     -299.95996142


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




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


    POTLOK:  cpu time    0.3195: real time    0.3217
    SETDIJ:  cpu time    0.0274: real time    0.0275
     EDDAV:  cpu time   15.4385: real time   15.5327
 BZINTS: Fermi energy:  6.991785;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532239
       DOS:  cpu time    0.0031: real time    0.0032
    CHARGE:  cpu time    0.7049: real time    0.7088
    MIXING:  cpu time    0.0095: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time   16.5030: real time   16.6034

 eigenvalue-minimisations  :  3952
 total energy-change (2. order) : 0.2440462E-03  (-0.3311440E-05)
 number of electron     453.0000006 magnetization       0.1579803
 augmentation part      131.9961202 magnetization       0.1116824

 Broyden mixing:
  rms(total) = 0.42571E-02    rms(broyden)= 0.42555E-02
  rms(prec ) = 0.59357E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7466
  2.4593  1.2207  1.2207  0.9513  0.6140  0.3332  0.1306  0.1620  0.1735  0.2006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29619.56461169
  -Hartree energ DENC   =    -22812.38419553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45280702
  PAW double counting   =     63357.65305811   -66201.47871751
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.64403983
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.95971737 eV

  energy without entropy =     -299.95971737  energy(sigma->0) =     -299.95971737


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




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


    POTLOK:  cpu time    0.3162: real time    0.3183
    SETDIJ:  cpu time    0.0275: real time    0.0276
     EDDAV:  cpu time   14.3985: real time   14.4838
 BZINTS: Fermi energy:  6.991940;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532469
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7186: real time    0.7231
    MIXING:  cpu time    0.0106: real time    0.0106
    --------------------------------------------
      LOOP:  cpu time   15.4745: real time   15.5665

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.1982395E-03  (-0.2207527E-05)
 number of electron     453.0000006 magnetization       0.1567254
 augmentation part      131.9963121 magnetization       0.1108609

 Broyden mixing:
  rms(total) = 0.11160E-02    rms(broyden)= 0.11127E-02
  rms(prec ) = 0.13560E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8225
  2.5326  1.5784  1.5784  0.9177  0.8355  0.6328  0.3319  0.1306  0.1620  0.1739
  0.1739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29619.56461169
  -Hartree energ DENC   =    -22812.39286721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45323048
  PAW double counting   =     63356.70100558   -66200.52892570
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.63372912
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.95991561 eV

  energy without entropy =     -299.95991561  energy(sigma->0) =     -299.95991561


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




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


    POTLOK:  cpu time    0.3164: real time    0.3185
    SETDIJ:  cpu time    0.0276: real time    0.0277
     EDDAV:  cpu time   13.0901: real time   13.1696
 BZINTS: Fermi energy:  6.992002;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532435
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7079: real time    0.7122
    MIXING:  cpu time    0.0098: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time   14.1549: real time   14.2410

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) : 0.3263139E-04  (-0.1293150E-05)
 number of electron     453.0000006 magnetization       0.1563242
 augmentation part      131.9953613 magnetization       0.1107190

 Broyden mixing:
  rms(total) = 0.45460E-03    rms(broyden)= 0.45405E-03
  rms(prec ) = 0.53102E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8165
  2.5266  1.5823  1.5823  0.9407  0.7939  0.7939  0.6069  0.3319  0.1306  0.1620
  0.1737  0.1737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29619.56461169
  -Hartree energ DENC   =    -22812.41514965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45383168
  PAW double counting   =     63356.48371130   -66200.31762661
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.60602007
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.95988298 eV

  energy without entropy =     -299.95988298  energy(sigma->0) =     -299.95988298


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




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


    POTLOK:  cpu time    0.3141: real time    0.3162
    SETDIJ:  cpu time    0.0270: real time    0.0272
     EDDAV:  cpu time   11.3628: real time   11.4332
 BZINTS: Fermi energy:  6.991980;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532427
       DOS:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   11.7070: real time   11.7796

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.4881847E-05  (-0.2328923E-06)
 number of electron     453.0000006 magnetization       0.1563242
 augmentation part      131.9953613 magnetization       0.1107190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29619.56461169
  -Hartree energ DENC   =    -22812.40814494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45347540
  PAW double counting   =     63356.76040727   -66200.59230875
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.61467745
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.95987810 eV

  energy without entropy =     -299.95987810  energy(sigma->0) =     -299.95987810


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406  0.9804  0.9698
  (the norm of the test charge is              1.0000)
       1 -74.4690       2 -74.3434       3 -74.4690       4 -74.4690       5 -74.3434
       6 -74.3434       7 -74.5194       8 -66.5874       9 -66.5616      10 -66.5633
      11 -66.5551      12 -66.5513      13 -66.5616      14 -66.5874      15 -66.5616
      16 -66.5633      17 -66.5874      18 -66.5874      19 -66.5513      20 -66.5874
      21 -66.5874      22 -66.5633      23 -66.5513      24 -85.5391      25 -85.6106
      26 -85.3095      27 -85.6106      28 -85.5391      29 -85.6106      30 -85.5391
      31 -85.0812      32 -85.4072      33 -85.6069      34 -85.4072      35 -85.5804
      36 -85.5212      37 -85.1147      38 -85.4171      39 -85.6069      40 -85.5212
      41 -85.5804      42 -85.4072      43 -85.1147      44 -85.4171      45 -85.6069
      46 -85.4072      47 -85.6069      48 -85.4072      49 -85.4171      50 -85.5212
      51 -85.4072      52 -85.1147      53 -85.5804      54 -85.6069      55 -85.6069
 
 
 
 E-fermi :   6.9920     XC(G=0): -10.6670     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6466      1.00000
      2     -51.6456      1.00000
      3     -51.6456      1.00000
      4     -51.6445      1.00000
      5     -51.6445      1.00000
      6     -51.6437      1.00000
      7     -51.6233      1.00000
      8     -51.6227      1.00000
      9     -51.6227      1.00000
     10     -51.6220      1.00000
     11     -51.6205      1.00000
     12     -51.6205      1.00000
     13     -51.6185      1.00000
     14     -51.6185      1.00000
     15     -51.6156      1.00000
     16     -51.6101      1.00000
     17     -51.6101      1.00000
     18     -51.6088      1.00000
     19     -51.6033      1.00000
     20     -51.6031      1.00000
     21     -51.6031      1.00000
     22     -51.6025      1.00000
     23     -51.6025      1.00000
     24     -51.6025      1.00000
     25     -51.6018      1.00000
     26     -51.6012      1.00000
     27     -51.6012      1.00000
     28     -51.6011      1.00000
     29     -51.6011      1.00000
     30     -51.6010      1.00000
     31     -51.5950      1.00000
     32     -51.5950      1.00000
     33     -51.5936      1.00000
     34     -51.5699      1.00000
     35     -51.5696      1.00000
     36     -51.5696      1.00000
     37     -51.5686      1.00000
     38     -51.5686      1.00000
     39     -51.5684      1.00000
     40     -51.5639      1.00000
     41     -51.5632      1.00000
     42     -51.5632      1.00000
     43     -51.5581      1.00000
     44     -51.5549      1.00000
     45     -51.5549      1.00000
     46     -51.5525      1.00000
     47     -51.5525      1.00000
     48     -51.5525      1.00000
     49      -8.7791      1.00000
     50      -7.9370      1.00000
     51      -7.9182      1.00000
     52      -7.9182      1.00000
     53      -7.8889      1.00000
     54      -7.8889      1.00000
     55      -7.7871      1.00000
     56      -7.1811      1.00000
     57      -6.9616      1.00000
     58      -6.9616      1.00000
     59      -6.8741      1.00000
     60      -6.8417      1.00000
     61      -6.8417      1.00000
     62      -6.7720      1.00000
     63      -6.7720      1.00000
     64      -6.7620      1.00000
     65      -6.7283      1.00000
     66      -6.7283      1.00000
     67      -6.6125      1.00000
     68      -6.4925      1.00000
     69      -6.4925      1.00000
     70      -6.4421      1.00000
     71      -6.3335      1.00000
     72      -6.3335      1.00000
     73      -6.2025      1.00000
     74      -6.2025      1.00000
     75      -6.1781      1.00000
     76      -6.1506      1.00000
     77      -6.0584      1.00000
     78      -5.8479      1.00000
     79      -5.8479      1.00000
     80      -5.8071      1.00000
     81      -1.5963      1.00000
     82      -0.7976      1.00000
     83      -0.2692      1.00000
     84      -0.2425      1.00000
     85      -0.2425      1.00000
     86      -0.0041      1.00000
     87      -0.0041      1.00000
     88       0.0992      1.00000
     89       0.1564      1.00000
     90       0.1564      1.00000
     91       0.4260      1.00000
     92       0.4260      1.00000
     93       0.4752      1.00000
     94       0.5630      1.00000
     95       0.5630      1.00000
     96       0.6287      1.00000
     97       0.9890      1.00000
     98       0.9890      1.00000
     99       1.0483      1.00000
    100       1.0509      1.00000
    101       1.0509      1.00000
    102       1.1434      1.00000
    103       1.1796      1.00000
    104       1.1796      1.00000
    105       1.4304      1.00000
    106       1.7748      1.00000
    107       1.7748      1.00000
    108       1.7918      1.00000
    109       1.8479      1.00000
    110       1.8479      1.00000
    111       1.8597      1.00000
    112       1.9215      1.00000
    113       1.9215      1.00000
    114       1.9543      1.00000
    115       1.9546      1.00000
    116       1.9568      1.00000
    117       1.9568      1.00000
    118       1.9843      1.00000
    119       1.9843      1.00000
    120       2.0364      1.00000
    121       2.0619      1.00000
    122       2.0619      1.00000
    123       2.0728      1.00000
    124       2.0890      1.00000
    125       2.0890      1.00000
    126       2.1625      1.00000
    127       2.2401      1.00000
    128       2.2684      1.00000
    129       2.2684      1.00000
    130       2.3613      1.00000
    131       2.3613      1.00000
    132       2.4894      1.00000
    133       2.4894      1.00000
    134       2.5177      1.00000
    135       2.5177      1.00000
    136       2.5917      1.00000
    137       2.8677      1.00000
    138       2.8991      1.00000
    139       2.8991      1.00000
    140       2.9279      1.00000
    141       2.9612      1.00000
    142       2.9612      1.00000
    143       3.0008      1.00000
    144       3.0061      1.00000
    145       3.0240      1.00000
    146       3.0240      1.00000
    147       3.0392      1.00000
    148       3.0392      1.00000
    149       3.0740      1.00000
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    155       3.4843      1.00000
    156       3.4843      1.00000
    157       3.5667      1.00000
    158       3.6362      1.00000
    159       3.9008      1.00000
    160       3.9484      1.00000
    161       3.9484      1.00000
    162       4.0837      1.00000
    163       4.0837      1.00000
    164       4.1401      1.00000
    165       4.1934      1.00000
    166       4.2252      1.00000
    167       4.2252      1.00000
    168       4.4539      1.00000
    169       4.4558      1.00000
    170       4.4558      1.00000
    171       4.7175      1.00000
    172       4.7357      1.00000
    173       4.7357      1.00000
    174       4.7837      1.00000
    175       4.7837      1.00000
    176       4.8016      1.00000
    177       5.1104      1.00000
    178       5.1104      1.00000
    179       5.1646      1.00000
    180       5.1646      1.00000
    181       5.1647      1.00000
    182       5.3139      1.00000
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    184       5.3149      1.00000
    185       5.3641      1.00000
    186       5.5740      1.00000
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    191       5.6238      1.00000
    192       5.6331      1.00000
    193       5.6474      1.00000
    194       5.6474      1.00000
    195       5.6557      1.00000
    196       5.6558      1.00000
    197       5.6558      1.00000
    198       5.6614      1.00000
    199       5.6709      1.00000
    200       5.6709      1.00000
    201       5.6865      1.00000
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    204       5.7427      1.00000
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    206       5.7762      1.00000
    207       5.7845      1.00000
    208       5.7856      1.00000
    209       5.7856      1.00000
    210       5.8862      1.00000
    211       5.8998      1.00000
    212       5.8998      1.00000
    213       6.0022      1.00000
    214       6.0022      1.00000
    215       6.0531      1.00000
    216       6.1438      1.00000
    217       6.1438      1.00000
    218       6.1662      1.00000
    219       6.2562      1.00000
    220       6.2753      1.00000
    221       6.2753      1.00000
    222       6.3656      1.00000
    223       6.3656      1.00000
    224       6.3788      1.00000
    225       6.5496      1.17202
    226       6.5630      1.21452
    227       6.5630      1.21612
    228       6.6146      1.20855
    229       6.6146      0.90042
    230       6.6358      0.82328
    231       6.7353      0.50703
    232       6.7353      0.42068
    233       6.7795      0.27114
    234       6.9504      0.01113
    235       6.9504      0.01007
    236       6.9821      0.00049
    237       7.9671      0.00000
    238       7.9775      0.00000
    239       7.9775      0.00000
    240       8.0002      0.00000
    241       8.0002      0.00000
    242       8.0573      0.00000
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    244       8.1073      0.00000
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    250       8.2153      0.00000
    251       8.2296      0.00000
    252       8.4209      0.00000
    253       8.4209      0.00000
    254       8.4550      0.00000
    255       8.4550      0.00000
    256       8.4835      0.00000
    257       8.8757      0.00000
    258       8.9236      0.00000
    259       9.1635      0.00000
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    261       9.7739      0.00000
    262      10.7728      0.00000
    263      10.9029      0.00000
    264      10.9029      0.00000
    265      11.0153      0.00000
    266      11.0153      0.00000
    267      11.0576      0.00000
    268      11.2623      0.00000
    269      11.2623      0.00000
    270      11.3331      0.00000
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    279      12.1134      0.00000
    280      12.3921      0.00000
    281      12.4424      0.00000
    282      12.4424      0.00000
    283      12.5008      0.00000
    284      12.6931      0.00000
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    286      12.7130      0.00000
    287      12.7989      0.00000
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    292      13.0206      0.00000
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    294      13.0524      0.00000
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    296      13.0652      0.00000
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    298      13.1277      0.00000
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    300      13.3036      0.00000
    301      13.3036      0.00000
    302      13.3691      0.00000
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    305      13.6697      0.00000
    306      13.7157      0.00000
    307      13.7673      0.00000
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    309      13.9240      0.00000
    310      13.9240      0.00000
    311      14.7110      0.00000
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    313      14.8021      0.00000
    314      14.8434      0.00000
    315      14.8632      0.00000
    316      14.8632      0.00000
    317      14.8797      0.00000
    318      14.9374      0.00000
    319      14.9374      0.00000
    320      15.0213      0.00000
    321      15.2919      0.00000
    322      15.2920      0.00000
    323      15.2928      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6465      1.00000
      2     -51.6458      1.00000
      3     -51.6456      1.00000
      4     -51.6445      1.00000
      5     -51.6444      1.00000
      6     -51.6437      1.00000
      7     -51.6233      1.00000
      8     -51.6227      1.00000
      9     -51.6226      1.00000
     10     -51.6220      1.00000
     11     -51.6205      1.00000
     12     -51.6205      1.00000
     13     -51.6185      1.00000
     14     -51.6185      1.00000
     15     -51.6156      1.00000
     16     -51.6101      1.00000
     17     -51.6101      1.00000
     18     -51.6088      1.00000
     19     -51.6033      1.00000
     20     -51.6031      1.00000
     21     -51.6031      1.00000
     22     -51.6025      1.00000
     23     -51.6025      1.00000
     24     -51.6025      1.00000
     25     -51.6018      1.00000
     26     -51.6012      1.00000
     27     -51.6012      1.00000
     28     -51.6011      1.00000
     29     -51.6011      1.00000
     30     -51.6010      1.00000
     31     -51.5950      1.00000
     32     -51.5950      1.00000
     33     -51.5936      1.00000
     34     -51.5698      1.00000
     35     -51.5696      1.00000
     36     -51.5696      1.00000
     37     -51.5687      1.00000
     38     -51.5686      1.00000
     39     -51.5684      1.00000
     40     -51.5639      1.00000
     41     -51.5632      1.00000
     42     -51.5632      1.00000
     43     -51.5580      1.00000
     44     -51.5549      1.00000
     45     -51.5549      1.00000
     46     -51.5525      1.00000
     47     -51.5525      1.00000
     48     -51.5525      1.00000
     49      -8.5536      1.00000
     50      -8.5068      1.00000
     51      -7.8994      1.00000
     52      -7.8900      1.00000
     53      -7.8503      1.00000
     54      -7.8068      1.00000
     55      -7.3688      1.00000
     56      -7.2799      1.00000
     57      -7.1831      1.00000
     58      -7.0744      1.00000
     59      -7.0707      1.00000
     60      -6.9631      1.00000
     61      -6.7318      1.00000
     62      -6.7204      1.00000
     63      -6.6914      1.00000
     64      -6.6416      1.00000
     65      -6.6189      1.00000
     66      -6.6115      1.00000
     67      -6.5674      1.00000
     68      -6.4621      1.00000
     69      -6.4465      1.00000
     70      -6.3738      1.00000
     71      -6.3439      1.00000
     72      -6.3311      1.00000
     73      -6.2949      1.00000
     74      -6.2932      1.00000
     75      -6.2542      1.00000
     76      -6.1363      1.00000
     77      -5.9481      1.00000
     78      -5.9169      1.00000
     79      -5.8695      1.00000
     80      -5.8459      1.00000
     81      -1.0676      1.00000
     82      -0.9997      1.00000
     83      -0.5424      1.00000
     84      -0.4106      1.00000
     85       0.0021      1.00000
     86       0.0849      1.00000
     87       0.1194      1.00000
     88       0.1751      1.00000
     89       0.1985      1.00000
     90       0.2060      1.00000
     91       0.2525      1.00000
     92       0.2534      1.00000
     93       0.3124      1.00000
     94       0.3143      1.00000
     95       0.5094      1.00000
     96       0.5416      1.00000
     97       0.5704      1.00000
     98       0.9703      1.00000
     99       1.1171      1.00000
    100       1.1796      1.00000
    101       1.2492      1.00000
    102       1.2513      1.00000
    103       1.3244      1.00000
    104       1.3694      1.00000
    105       1.3904      1.00000
    106       1.4743      1.00000
    107       1.4831      1.00000
    108       1.4932      1.00000
    109       1.5299      1.00000
    110       1.5352      1.00000
    111       1.7497      1.00000
    112       1.7960      1.00000
    113       1.8004      1.00000
    114       1.8132      1.00000
    115       1.8183      1.00000
    116       1.8556      1.00000
    117       1.8756      1.00000
    118       1.8989      1.00000
    119       1.9024      1.00000
    120       2.1331      1.00000
    121       2.2806      1.00000
    122       2.3229      1.00000
    123       2.3420      1.00000
    124       2.3467      1.00000
    125       2.3860      1.00000
    126       2.4282      1.00000
    127       2.4315      1.00000
    128       2.4685      1.00000
    129       2.5601      1.00000
    130       2.5818      1.00000
    131       2.5822      1.00000
    132       2.6082      1.00000
    133       2.6129      1.00000
    134       2.6147      1.00000
    135       2.6538      1.00000
    136       2.6676      1.00000
    137       2.6710      1.00000
    138       2.7368      1.00000
    139       2.8385      1.00000
    140       2.8427      1.00000
    141       2.9319      1.00000
    142       2.9632      1.00000
    143       2.9905      1.00000
    144       3.0176      1.00000
    145       3.0528      1.00000
    146       3.0971      1.00000
    147       3.1047      1.00000
    148       3.1456      1.00000
    149       3.1476      1.00000
    150       3.1932      1.00000
    151       3.2431      1.00000
    152       3.2537      1.00000
    153       3.4112      1.00000
    154       3.4370      1.00000
    155       3.4377      1.00000
    156       3.4671      1.00000
    157       3.5551      1.00000
    158       3.7447      1.00000
    159       3.8857      1.00000
    160       3.9049      1.00000
    161       3.9295      1.00000
    162       4.0139      1.00000
    163       4.0406      1.00000
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    165       4.1251      1.00000
    166       4.1399      1.00000
    167       4.1487      1.00000
    168       4.1560      1.00000
    169       4.2744      1.00000
    170       4.2796      1.00000
    171       4.3042      1.00000
    172       4.3532      1.00000
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    174       4.7704      1.00000
    175       4.8924      1.00000
    176       4.9197      1.00000
    177       5.1043      1.00000
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    179       5.2740      1.00000
    180       5.3311      1.00000
    181       5.3364      1.00000
    182       5.3634      1.00000
    183       5.3643      1.00000
    184       5.3987      1.00000
    185       5.4423      1.00000
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    188       5.5214      1.00000
    189       5.5248      1.00000
    190       5.5330      1.00000
    191       5.5886      1.00000
    192       5.5938      1.00000
    193       5.5983      1.00000
    194       5.5986      1.00000
    195       5.6303      1.00000
    196       5.6347      1.00000
    197       5.6438      1.00000
    198       5.6556      1.00000
    199       5.6595      1.00000
    200       5.6713      1.00000
    201       5.6779      1.00000
    202       5.6820      1.00000
    203       5.6874      1.00000
    204       5.7191      1.00000
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    206       5.7492      1.00000
    207       5.7513      1.00000
    208       5.7691      1.00000
    209       5.8099      1.00000
    210       5.8107      1.00000
    211       5.8396      1.00000
    212       5.9264      1.00000
    213       5.9636      1.00000
    214       5.9815      1.00000
    215       5.9879      1.00000
    216       6.0873      1.00000
    217       6.1229      1.00000
    218       6.1364      1.00000
    219       6.1781      1.00000
    220       6.1990      1.00000
    221       6.2472      1.00000
    222       6.2869      1.00000
    223       6.3356      1.00000
    224       6.3770      1.00000
    225       6.7445      1.05399
    226       6.8006      0.94017
    227       6.8030      0.91625
    228       6.9208      0.55411
    229       7.1539      0.05124
    230       7.1684      0.03926
    231       7.1700      0.02427
    232       7.2225      0.01093
    233       7.2804     -0.00010
    234       7.3277     -0.00056
    235       7.3507     -0.00058
    236       7.3596     -0.00003
    237       7.4687      0.00000
    238       7.4844      0.00000
    239       7.5465      0.00000
    240       7.5912      0.00000
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    242       7.6433      0.00000
    243       7.6660      0.00000
    244       7.7287      0.00000
    245       7.9295      0.00000
    246       7.9393      0.00000
    247       7.9471      0.00000
    248       8.0255      0.00000
    249       8.0537      0.00000
    250       8.0953      0.00000
    251       8.1610      0.00000
    252       8.2176      0.00000
    253       8.2356      0.00000
    254       8.2534      0.00000
    255       8.3326      0.00000
    256       8.4202      0.00000
    257       9.5443      0.00000
    258       9.7614      0.00000
    259       9.9584      0.00000
    260      10.0507      0.00000
    261      10.1470      0.00000
    262      10.2482      0.00000
    263      10.3281      0.00000
    264      10.4286      0.00000
    265      10.4522      0.00000
    266      10.6732      0.00000
    267      11.1282      0.00000
    268      11.2024      0.00000
    269      11.2830      0.00000
    270      11.2861      0.00000
    271      11.5080      0.00000
    272      11.5532      0.00000
    273      11.6376      0.00000
    274      11.6603      0.00000
    275      11.7702      0.00000
    276      11.8941      0.00000
    277      11.8995      0.00000
    278      12.0900      0.00000
    279      12.1492      0.00000
    280      12.3886      0.00000
    281      12.4782      0.00000
    282      12.6297      0.00000
    283      12.6594      0.00000
    284      12.7490      0.00000
    285      12.8131      0.00000
    286      12.8358      0.00000
    287      12.8576      0.00000
    288      12.8881      0.00000
    289      12.8941      0.00000
    290      12.9070      0.00000
    291      12.9695      0.00000
    292      13.0277      0.00000
    293      13.0915      0.00000
    294      13.0990      0.00000
    295      13.1570      0.00000
    296      13.2663      0.00000
    297      13.2687      0.00000
    298      13.2912      0.00000
    299      13.3184      0.00000
    300      13.3263      0.00000
    301      13.3290      0.00000
    302      13.4755      0.00000
    303      13.5815      0.00000
    304      13.6295      0.00000
    305      13.6335      0.00000
    306      13.8084      0.00000
    307      13.8151      0.00000
    308      13.9041      0.00000
    309      13.9134      0.00000
    310      13.9156      0.00000
    311      14.0127      0.00000
    312      14.0650      0.00000
    313      14.2209      0.00000
    314      14.2814      0.00000
    315      14.2842      0.00000
    316      14.3211      0.00000
    317      14.4053      0.00000
    318      14.4253      0.00000
    319      14.5254      0.00000
    320      14.6580      0.00000
    321      14.7163      0.00000
    322      14.9090      0.00000
    323      14.9195      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6463      1.00000
      2     -51.6459      1.00000
      3     -51.6457      1.00000
      4     -51.6444      1.00000
      5     -51.6444      1.00000
      6     -51.6438      1.00000
      7     -51.6234      1.00000
      8     -51.6227      1.00000
      9     -51.6225      1.00000
     10     -51.6221      1.00000
     11     -51.6206      1.00000
     12     -51.6205      1.00000
     13     -51.6185      1.00000
     14     -51.6185      1.00000
     15     -51.6156      1.00000
     16     -51.6101      1.00000
     17     -51.6101      1.00000
     18     -51.6088      1.00000
     19     -51.6033      1.00000
     20     -51.6031      1.00000
     21     -51.6031      1.00000
     22     -51.6025      1.00000
     23     -51.6025      1.00000
     24     -51.6025      1.00000
     25     -51.6018      1.00000
     26     -51.6012      1.00000
     27     -51.6012      1.00000
     28     -51.6011      1.00000
     29     -51.6011      1.00000
     30     -51.6010      1.00000
     31     -51.5950      1.00000
     32     -51.5950      1.00000
     33     -51.5936      1.00000
     34     -51.5699      1.00000
     35     -51.5696      1.00000
     36     -51.5696      1.00000
     37     -51.5687      1.00000
     38     -51.5686      1.00000
     39     -51.5684      1.00000
     40     -51.5639      1.00000
     41     -51.5632      1.00000
     42     -51.5632      1.00000
     43     -51.5581      1.00000
     44     -51.5549      1.00000
     45     -51.5549      1.00000
     46     -51.5525      1.00000
     47     -51.5525      1.00000
     48     -51.5525      1.00000
     49      -8.3463      1.00000
     50      -8.3299      1.00000
     51      -8.3223      1.00000
     52      -8.2700      1.00000
     53      -7.5804      1.00000
     54      -7.5490      1.00000
     55      -7.5308      1.00000
     56      -7.4207      1.00000
     57      -7.1080      1.00000
     58      -7.0943      1.00000
     59      -7.0688      1.00000
     60      -6.8977      1.00000
     61      -6.6587      1.00000
     62      -6.6428      1.00000
     63      -6.6154      1.00000
     64      -6.5970      1.00000
     65      -6.5940      1.00000
     66      -6.5693      1.00000
     67      -6.5356      1.00000
     68      -6.5243      1.00000
     69      -6.4466      1.00000
     70      -6.4080      1.00000
     71      -6.4077      1.00000
     72      -6.3725      1.00000
     73      -6.3510      1.00000
     74      -6.2751      1.00000
     75      -6.2564      1.00000
     76      -6.1423      1.00000
     77      -5.9497      1.00000
     78      -5.9250      1.00000
     79      -5.8997      1.00000
     80      -5.8515      1.00000
     81      -0.7852      1.00000
     82      -0.7437      1.00000
     83      -0.6769      1.00000
     84      -0.5765      1.00000
     85      -0.3276      1.00000
     86      -0.2955      1.00000
     87      -0.2350      1.00000
     88       0.2539      1.00000
     89       0.3134      1.00000
     90       0.3328      1.00000
     91       0.3470      1.00000
     92       0.4450      1.00000
     93       0.6332      1.00000
     94       0.6822      1.00000
     95       0.6953      1.00000
     96       0.7159      1.00000
     97       0.8329      1.00000
     98       0.9202      1.00000
     99       0.9224      1.00000
    100       0.9818      1.00000
    101       1.1480      1.00000
    102       1.1588      1.00000
    103       1.1642      1.00000
    104       1.1712      1.00000
    105       1.1992      1.00000
    106       1.2246      1.00000
    107       1.2747      1.00000
    108       1.2961      1.00000
    109       1.3188      1.00000
    110       1.3538      1.00000
    111       1.4228      1.00000
    112       1.5733      1.00000
    113       1.9131      1.00000
    114       1.9677      1.00000
    115       1.9785      1.00000
    116       1.9814      1.00000
    117       1.9977      1.00000
    118       2.0153      1.00000
    119       2.0444      1.00000
    120       2.1388      1.00000
    121       2.2816      1.00000
    122       2.2919      1.00000
    123       2.3430      1.00000
    124       2.4803      1.00000
    125       2.4904      1.00000
    126       2.5566      1.00000
    127       2.5655      1.00000
    128       2.5685      1.00000
    129       2.6321      1.00000
    130       2.6387      1.00000
    131       2.6824      1.00000
    132       2.7101      1.00000
    133       2.7119      1.00000
    134       2.7225      1.00000
    135       2.7371      1.00000
    136       2.7474      1.00000
    137       2.7632      1.00000
    138       2.7777      1.00000
    139       2.7922      1.00000
    140       2.7967      1.00000
    141       2.8139      1.00000
    142       2.8653      1.00000
    143       2.8925      1.00000
    144       2.9124      1.00000
    145       2.9414      1.00000
    146       3.0283      1.00000
    147       3.0408      1.00000
    148       3.0582      1.00000
    149       3.0897      1.00000
    150       3.1063      1.00000
    151       3.2103      1.00000
    152       3.2212      1.00000
    153       3.2991      1.00000
    154       3.4116      1.00000
    155       3.4236      1.00000
    156       3.6818      1.00000
    157       3.7442      1.00000
    158       3.8077      1.00000
    159       3.8820      1.00000
    160       3.8989      1.00000
    161       3.9312      1.00000
    162       4.0292      1.00000
    163       4.0788      1.00000
    164       4.0910      1.00000
    165       4.1342      1.00000
    166       4.1693      1.00000
    167       4.1913      1.00000
    168       4.2209      1.00000
    169       4.2735      1.00000
    170       4.2985      1.00000
    171       4.3735      1.00000
    172       4.3844      1.00000
    173       4.8619      1.00000
    174       4.8923      1.00000
    175       4.9069      1.00000
    176       4.9123      1.00000
    177       5.2034      1.00000
    178       5.2309      1.00000
    179       5.2316      1.00000
    180       5.2451      1.00000
    181       5.2610      1.00000
    182       5.3286      1.00000
    183       5.3352      1.00000
    184       5.4031      1.00000
    185       5.4255      1.00000
    186       5.4606      1.00000
    187       5.4686      1.00000
    188       5.4746      1.00000
    189       5.5496      1.00000
    190       5.5764      1.00000
    191       5.5773      1.00000
    192       5.5885      1.00000
    193       5.6143      1.00000
    194       5.6250      1.00000
    195       5.6264      1.00000
    196       5.6366      1.00000
    197       5.6543      1.00000
    198       5.6558      1.00000
    199       5.6664      1.00000
    200       5.6667      1.00000
    201       5.6754      1.00000
    202       5.6829      1.00000
    203       5.6932      1.00000
    204       5.6958      1.00000
    205       5.7056      1.00000
    206       5.7064      1.00000
    207       5.7327      1.00000
    208       5.7335      1.00000
    209       5.7593      1.00000
    210       5.8611      1.00000
    211       5.9026      1.00000
    212       5.9187      1.00000
    213       5.9260      1.00000
    214       5.9331      1.00000
    215       5.9448      1.00000
    216       5.9805      1.00000
    217       5.9973      1.00000
    218       6.0033      1.00000
    219       6.0268      1.00000
    220       6.0477      1.00000
    221       6.2121      1.00000
    222       6.2158      1.00000
    223       6.2677      1.00000
    224       6.3807      1.00000
    225       7.1311      0.31168
    226       7.1742      0.15164
    227       7.1901      0.12254
    228       7.2071     -0.01499
    229       7.2368      0.00386
    230       7.2515     -0.00121
    231       7.3857     -0.02997
    232       7.3936     -0.02019
    233       7.4304     -0.01548
    234       7.4738     -0.00149
    235       7.4945     -0.00135
    236       7.5072     -0.00008
    237       7.5715      0.00000
    238       7.6000      0.00000
    239       7.6078      0.00000
    240       7.6116      0.00000
    241       7.6552      0.00000
    242       7.6909      0.00000
    243       7.6995      0.00000
    244       7.7038      0.00000
    245       7.7083      0.00000
    246       7.7260      0.00000
    247       7.7344      0.00000
    248       7.7558      0.00000
    249       7.8053      0.00000
    250       7.8776      0.00000
    251       7.8798      0.00000
    252       8.0122      0.00000
    253       8.0690      0.00000
    254       8.0978      0.00000
    255       8.2571      0.00000
    256       8.2721      0.00000
    257       9.9483      0.00000
    258      10.0515      0.00000
    259      10.0902      0.00000
    260      10.1333      0.00000
    261      10.1993      0.00000
    262      10.3245      0.00000
    263      10.4183      0.00000
    264      10.5132      0.00000
    265      10.6175      0.00000
    266      10.6205      0.00000
    267      10.7282      0.00000
    268      10.8268      0.00000
    269      10.8909      0.00000
    270      10.9500      0.00000
    271      11.1076      0.00000
    272      11.1344      0.00000
    273      11.1437      0.00000
    274      11.3085      0.00000
    275      11.4581      0.00000
    276      11.7855      0.00000
    277      11.9536      0.00000
    278      12.0732      0.00000
    279      12.1715      0.00000
    280      12.1865      0.00000
    281      12.3266      0.00000
    282      12.4058      0.00000
    283      12.5354      0.00000
    284      12.6155      0.00000
    285      12.8172      0.00000
    286      12.8317      0.00000
    287      12.8447      0.00000
    288      12.8850      0.00000
    289      12.8869      0.00000
    290      12.9647      0.00000
    291      12.9943      0.00000
    292      13.0160      0.00000
    293      13.1513      0.00000
    294      13.1717      0.00000
    295      13.2880      0.00000
    296      13.3006      0.00000
    297      13.3625      0.00000
    298      13.3920      0.00000
    299      13.3961      0.00000
    300      13.4501      0.00000
    301      13.4616      0.00000
    302      13.4731      0.00000
    303      13.5071      0.00000
    304      13.6025      0.00000
    305      13.6626      0.00000
    306      13.6872      0.00000
    307      13.7738      0.00000
    308      13.7989      0.00000
    309      13.8124      0.00000
    310      13.8387      0.00000
    311      13.9214      0.00000
    312      14.0546      0.00000
    313      14.3040      0.00000
    314      14.3452      0.00000
    315      14.4007      0.00000
    316      14.5773      0.00000
    317      14.5869      0.00000
    318      14.6086      0.00000
    319      14.8957      0.00000
    320      14.8975      0.00000
    321      15.0144      0.00000
    322      15.0324      0.00000
    323      15.1067      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6462      1.00000
      2     -51.6459      1.00000
      3     -51.6459      1.00000
      4     -51.6443      1.00000
      5     -51.6443      1.00000
      6     -51.6438      1.00000
      7     -51.6236      1.00000
      8     -51.6225      1.00000
      9     -51.6225      1.00000
     10     -51.6221      1.00000
     11     -51.6205      1.00000
     12     -51.6205      1.00000
     13     -51.6185      1.00000
     14     -51.6185      1.00000
     15     -51.6156      1.00000
     16     -51.6101      1.00000
     17     -51.6101      1.00000
     18     -51.6088      1.00000
     19     -51.6033      1.00000
     20     -51.6031      1.00000
     21     -51.6031      1.00000
     22     -51.6025      1.00000
     23     -51.6025      1.00000
     24     -51.6025      1.00000
     25     -51.6018      1.00000
     26     -51.6012      1.00000
     27     -51.6012      1.00000
     28     -51.6011      1.00000
     29     -51.6011      1.00000
     30     -51.6009      1.00000
     31     -51.5950      1.00000
     32     -51.5950      1.00000
     33     -51.5936      1.00000
     34     -51.5699      1.00000
     35     -51.5696      1.00000
     36     -51.5696      1.00000
     37     -51.5687      1.00000
     38     -51.5687      1.00000
     39     -51.5684      1.00000
     40     -51.5639      1.00000
     41     -51.5632      1.00000
     42     -51.5632      1.00000
     43     -51.5581      1.00000
     44     -51.5549      1.00000
     45     -51.5549      1.00000
     46     -51.5525      1.00000
     47     -51.5525      1.00000
     48     -51.5525      1.00000
     49      -8.2663      1.00000
     50      -8.2567      1.00000
     51      -8.2567      1.00000
     52      -8.2387      1.00000
     53      -7.8043      1.00000
     54      -7.7899      1.00000
     55      -7.7899      1.00000
     56      -7.5271      1.00000
     57      -6.8545      1.00000
     58      -6.8545      1.00000
     59      -6.7858      1.00000
     60      -6.7637      1.00000
     61      -6.6229      1.00000
     62      -6.6229      1.00000
     63      -6.5922      1.00000
     64      -6.5746      1.00000
     65      -6.5746      1.00000
     66      -6.5485      1.00000
     67      -6.5485      1.00000
     68      -6.5109      1.00000
     69      -6.4674      1.00000
     70      -6.4674      1.00000
     71      -6.4221      1.00000
     72      -6.4221      1.00000
     73      -6.3671      1.00000
     74      -6.3671      1.00000
     75      -6.3461      1.00000
     76      -6.1993      1.00000
     77      -5.9434      1.00000
     78      -5.9434      1.00000
     79      -5.9158      1.00000
     80      -5.8974      1.00000
     81      -0.7180      1.00000
     82      -0.6501      1.00000
     83      -0.6501      1.00000
     84      -0.4740      1.00000
     85      -0.4037      1.00000
     86      -0.4037      1.00000
     87      -0.3753      1.00000
     88       0.3837      1.00000
     89       0.4339      1.00000
     90       0.4339      1.00000
     91       0.4551      1.00000
     92       0.5021      1.00000
     93       0.5021      1.00000
     94       0.5033      1.00000
     95       0.5515      1.00000
     96       0.5515      1.00000
     97       0.9531      1.00000
     98       0.9531      1.00000
     99       0.9840      1.00000
    100       0.9840      1.00000
    101       0.9906      1.00000
    102       1.0025      1.00000
    103       1.0393      1.00000
    104       1.0393      1.00000
    105       1.1835      1.00000
    106       1.1835      1.00000
    107       1.2851      1.00000
    108       1.4217      1.00000
    109       1.6861      1.00000
    110       1.6861      1.00000
    111       1.7562      1.00000
    112       1.8605      1.00000
    113       1.8892      1.00000
    114       1.9118      1.00000
    115       1.9118      1.00000
    116       1.9433      1.00000
    117       1.9433      1.00000
    118       1.9944      1.00000
    119       1.9944      1.00000
    120       2.0034      1.00000
    121       2.3479      1.00000
    122       2.3517      1.00000
    123       2.3517      1.00000
    124       2.4271      1.00000
    125       2.4271      1.00000
    126       2.4534      1.00000
    127       2.5125      1.00000
    128       2.5275      1.00000
    129       2.5275      1.00000
    130       2.5305      1.00000
    131       2.5828      1.00000
    132       2.5828      1.00000
    133       2.6004      1.00000
    134       2.6004      1.00000
    135       2.6267      1.00000
    136       2.6274      1.00000
    137       2.6274      1.00000
    138       2.6574      1.00000
    139       2.7032      1.00000
    140       2.7032      1.00000
    141       2.7850      1.00000
    142       2.8683      1.00000
    143       2.8974      1.00000
    144       2.8974      1.00000
    145       2.9467      1.00000
    146       2.9467      1.00000
    147       3.0243      1.00000
    148       3.0258      1.00000
    149       3.0258      1.00000
    150       3.0589      1.00000
    151       3.0589      1.00000
    152       3.0590      1.00000
    153       3.4200      1.00000
    154       3.4200      1.00000
    155       3.5268      1.00000
    156       3.5458      1.00000
    157       3.7498      1.00000
    158       3.7498      1.00000
    159       3.7830      1.00000
    160       3.8110      1.00000
    161       3.8110      1.00000
    162       4.0710      1.00000
    163       4.0710      1.00000
    164       4.1438      1.00000
    165       4.4722      1.00000
    166       4.5776      1.00000
    167       4.6015      1.00000
    168       4.6015      1.00000
    169       4.8495      1.00000
    170       4.8525      1.00000
    171       4.8525      1.00000
    172       4.9252      1.00000
    173       4.9252      1.00000
    174       4.9711      1.00000
    175       4.9717      1.00000
    176       4.9717      1.00000
    177       5.1643      1.00000
    178       5.1643      1.00000
    179       5.1790      1.00000
    180       5.2141      1.00000
    181       5.2141      1.00000
    182       5.2165      1.00000
    183       5.2203      1.00000
    184       5.2203      1.00000
    185       5.3394      1.00000
    186       5.3394      1.00000
    187       5.3445      1.00000
    188       5.3781      1.00000
    189       5.5335      1.00000
    190       5.5467      1.00000
    191       5.5491      1.00000
    192       5.5491      1.00000
    193       5.5666      1.00000
    194       5.5666      1.00000
    195       5.5919      1.00000
    196       5.6219      1.00000
    197       5.6219      1.00000
    198       5.6416      1.00000
    199       5.6481      1.00000
    200       5.6481      1.00000
    201       5.6511      1.00000
    202       5.6570      1.00000
    203       5.6570      1.00000
    204       5.6579      1.00000
    205       5.7676      1.00000
    206       5.7676      1.00000
    207       5.7723      1.00000
    208       5.7723      1.00000
    209       5.7922      1.00000
    210       5.8931      1.00000
    211       5.9096      1.00000
    212       5.9210      1.00000
    213       5.9210      1.00000
    214       5.9335      1.00000
    215       5.9335      1.00000
    216       5.9460      1.00000
    217       5.9736      1.00000
    218       5.9736      1.00000
    219       6.0214      1.00000
    220       6.0214      1.00000
    221       6.0472      1.00000
    222       6.0563      1.00000
    223       6.0563      1.00000
    224       6.0925      1.00000
    225       7.0959      0.30742
    226       7.0959      0.25027
    227       7.0970      0.24294
    228       7.3107     -0.07350
    229       7.3455     -0.03325
    230       7.3455     -0.03149
    231       7.3690     -0.02590
    232       7.4581     -0.03065
    233       7.4581     -0.02027
    234       7.4676     -0.00162
    235       7.4676     -0.00137
    236       7.5255     -0.00010
    237       7.5260      0.00000
    238       7.5260      0.00000
    239       7.5697      0.00000
    240       7.5736      0.00000
    241       7.5736      0.00000
    242       7.7601      0.00000
    243       7.7601      0.00000
    244       7.7605      0.00000
    245       7.8567      0.00000
    246       7.9234      0.00000
    247       7.9234      0.00000
    248       7.9778      0.00000
    249       8.1263      0.00000
    250       8.1263      0.00000
    251       8.1364      0.00000
    252       8.1548      0.00000
    253       8.1548      0.00000
    254       8.3430      0.00000
    255       8.3586      0.00000
    256       8.3586      0.00000
    257       9.4005      0.00000
    258       9.5674      0.00000
    259       9.5674      0.00000
    260       9.6094      0.00000
    261      10.0684      0.00000
    262      10.2533      0.00000
    263      10.2533      0.00000
    264      10.2888      0.00000
    265      10.3062      0.00000
    266      10.3062      0.00000
    267      10.4865      0.00000
    268      10.4865      0.00000
    269      10.5538      0.00000
    270      10.9368      0.00000
    271      10.9368      0.00000
    272      11.0671      0.00000
    273      11.4917      0.00000
    274      11.6072      0.00000
    275      11.6072      0.00000
    276      11.6834      0.00000
    277      11.6834      0.00000
    278      11.7739      0.00000
    279      11.8202      0.00000
    280      11.9271      0.00000
    281      11.9271      0.00000
    282      11.9731      0.00000
    283      12.0196      0.00000
    284      12.0196      0.00000
    285      12.2486      0.00000
    286      12.3904      0.00000
    287      12.3904      0.00000
    288      12.4358      0.00000
    289      12.7675      0.00000
    290      12.8457      0.00000
    291      12.8457      0.00000
    292      13.4593      0.00000
    293      13.4604      0.00000
    294      13.4604      0.00000
    295      13.5090      0.00000
    296      13.5610      0.00000
    297      13.5626      0.00000
    298      13.5626      0.00000
    299      13.6178      0.00000
    300      13.6178      0.00000
    301      13.6429      0.00000
    302      13.8729      0.00000
    303      13.8729      0.00000
    304      13.9759      0.00000
    305      13.9759      0.00000
    306      14.0874      0.00000
    307      14.1465      0.00000
    308      14.1465      0.00000
    309      14.5770      0.00000
    310      14.5770      0.00000
    311      14.6445      0.00000
    312      14.7123      0.00000
    313      14.7171      0.00000
    314      14.7171      0.00000
    315      14.7959      0.00000
    316      14.8254      0.00000
    317      14.8254      0.00000
    318      14.8380      0.00000
    319      15.0365      0.00000
    320      15.0368      0.00000
    321      15.0529      0.00000
    322      15.0855      0.00000
    323      15.1155      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6624      1.00000
      2     -51.6617      1.00000
      3     -51.6617      1.00000
      4     -51.6606      1.00000
      5     -51.6606      1.00000
      6     -51.6600      1.00000
      7     -51.6200      1.00000
      8     -51.6198      1.00000
      9     -51.6198      1.00000
     10     -51.6176      1.00000
     11     -51.6176      1.00000
     12     -51.6173      1.00000
     13     -51.6050      1.00000
     14     -51.6012      1.00000
     15     -51.6012      1.00000
     16     -51.5961      1.00000
     17     -51.5956      1.00000
     18     -51.5956      1.00000
     19     -51.5909      1.00000
     20     -51.5909      1.00000
     21     -51.5909      1.00000
     22     -51.5908      1.00000
     23     -51.5908      1.00000
     24     -51.5895      1.00000
     25     -51.5850      1.00000
     26     -51.5848      1.00000
     27     -51.5848      1.00000
     28     -51.5840      1.00000
     29     -51.5840      1.00000
     30     -51.5837      1.00000
     31     -51.5835      1.00000
     32     -51.5835      1.00000
     33     -51.5821      1.00000
     34     -51.5734      1.00000
     35     -51.5698      1.00000
     36     -51.5698      1.00000
     37     -51.5596      1.00000
     38     -51.5596      1.00000
     39     -51.5596      1.00000
     40     -51.5421      1.00000
     41     -51.5413      1.00000
     42     -51.5413      1.00000
     43     -51.5355      1.00000
     44     -51.5311      1.00000
     45     -51.5311      1.00000
     46     -51.5162      1.00000
     47     -51.5162      1.00000
     48     -51.5162      1.00000
     49      -8.7788      1.00000
     50      -7.9367      1.00000
     51      -7.9182      1.00000
     52      -7.9182      1.00000
     53      -7.8888      1.00000
     54      -7.8888      1.00000
     55      -7.7869      1.00000
     56      -7.1807      1.00000
     57      -6.9608      1.00000
     58      -6.9608      1.00000
     59      -6.8744      1.00000
     60      -6.8406      1.00000
     61      -6.8406      1.00000
     62      -6.7719      1.00000
     63      -6.7719      1.00000
     64      -6.7613      1.00000
     65      -6.7278      1.00000
     66      -6.7278      1.00000
     67      -6.6135      1.00000
     68      -6.4921      1.00000
     69      -6.4921      1.00000
     70      -6.4424      1.00000
     71      -6.3322      1.00000
     72      -6.3322      1.00000
     73      -6.2023      1.00000
     74      -6.2023      1.00000
     75      -6.1767      1.00000
     76      -6.1522      1.00000
     77      -6.0591      1.00000
     78      -5.8480      1.00000
     79      -5.8480      1.00000
     80      -5.8083      1.00000
     81      -1.5949      1.00000
     82      -0.7965      1.00000
     83      -0.2681      1.00000
     84      -0.2416      1.00000
     85      -0.2416      1.00000
     86      -0.0020      1.00000
     87      -0.0020      1.00000
     88       0.0995      1.00000
     89       0.1593      1.00000
     90       0.1593      1.00000
     91       0.4266      1.00000
     92       0.4266      1.00000
     93       0.4760      1.00000
     94       0.5636      1.00000
     95       0.5636      1.00000
     96       0.6292      1.00000
     97       0.9894      1.00000
     98       0.9894      1.00000
     99       1.0493      1.00000
    100       1.0519      1.00000
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    102       1.1440      1.00000
    103       1.1802      1.00000
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    106       1.7757      1.00000
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    108       1.7925      1.00000
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    111       1.8600      1.00000
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    115       1.9582      1.00000
    116       1.9650      1.00000
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    126       2.1634      1.00000
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    128       2.2700      1.00000
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    136       2.5895      1.00000
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    138       2.9025      1.00000
    139       2.9025      1.00000
    140       2.9415      1.00000
    141       2.9752      1.00000
    142       2.9752      1.00000
    143       3.0007      1.00000
    144       3.0092      1.00000
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    162       4.0855      1.00000
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    176       4.8087      1.00000
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    185       5.3650      1.00000
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    200       5.6715      1.00000
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    211       5.9007      1.00000
    212       5.9049      1.00000
    213       6.0047      1.00000
    214       6.0047      1.00000
    215       6.0577      1.00000
    216       6.1519      1.00000
    217       6.1519      1.00000
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    220       6.2739      1.00000
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    222       6.3743      1.00000
    223       6.3743      1.00000
    224       6.3809      1.00000
    225       6.5606      1.18124
    226       6.5913      1.20169
    227       6.5913      1.21361
    228       6.6225      1.18355
    229       6.6257      0.83729
    230       6.6257      0.82369
    231       6.7433      0.47973
    232       6.7433      0.39016
    233       6.7970      0.22508
    234       6.9491      0.01104
    235       6.9491      0.01023
    236       6.9806      0.00064
    237       7.9796      0.00000
    238       7.9796      0.00000
    239       7.9967      0.00000
    240       8.0263      0.00000
    241       8.0263      0.00000
    242       8.0436      0.00000
    243       8.0788      0.00000
    244       8.1122      0.00000
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    247       8.1664      0.00000
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    250       8.2195      0.00000
    251       8.2330      0.00000
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    253       8.4259      0.00000
    254       8.4605      0.00000
    255       8.4605      0.00000
    256       8.4826      0.00000
    257       8.8814      0.00000
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    259       9.1636      0.00000
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    262      10.7730      0.00000
    263      10.9073      0.00000
    264      10.9073      0.00000
    265      11.0162      0.00000
    266      11.0162      0.00000
    267      11.0630      0.00000
    268      11.2671      0.00000
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    270      11.3331      0.00000
    271      11.3718      0.00000
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    279      12.1157      0.00000
    280      12.3937      0.00000
    281      12.4432      0.00000
    282      12.4432      0.00000
    283      12.5024      0.00000
    284      12.6943      0.00000
    285      12.6943      0.00000
    286      12.7160      0.00000
    287      12.8008      0.00000
    288      12.8008      0.00000
    289      12.9110      0.00000
    290      13.0012      0.00000
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    292      13.0246      0.00000
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    296      13.0670      0.00000
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    298      13.1294      0.00000
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    300      13.3056      0.00000
    301      13.3056      0.00000
    302      13.3736      0.00000
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    307      13.7690      0.00000
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    311      14.7124      0.00000
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    313      14.8027      0.00000
    314      14.8471      0.00000
    315      14.8643      0.00000
    316      14.8643      0.00000
    317      14.8806      0.00000
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    320      15.0235      0.00000
    321      15.2934      0.00000
    322      15.2937      0.00000
    323      15.2962      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6624      1.00000
      2     -51.6618      1.00000
      3     -51.6617      1.00000
      4     -51.6606      1.00000
      5     -51.6606      1.00000
      6     -51.6600      1.00000
      7     -51.6200      1.00000
      8     -51.6198      1.00000
      9     -51.6197      1.00000
     10     -51.6176      1.00000
     11     -51.6176      1.00000
     12     -51.6173      1.00000
     13     -51.6050      1.00000
     14     -51.6012      1.00000
     15     -51.6012      1.00000
     16     -51.5961      1.00000
     17     -51.5956      1.00000
     18     -51.5956      1.00000
     19     -51.5909      1.00000
     20     -51.5909      1.00000
     21     -51.5909      1.00000
     22     -51.5908      1.00000
     23     -51.5908      1.00000
     24     -51.5895      1.00000
     25     -51.5850      1.00000
     26     -51.5848      1.00000
     27     -51.5848      1.00000
     28     -51.5841      1.00000
     29     -51.5840      1.00000
     30     -51.5838      1.00000
     31     -51.5835      1.00000
     32     -51.5835      1.00000
     33     -51.5821      1.00000
     34     -51.5734      1.00000
     35     -51.5698      1.00000
     36     -51.5698      1.00000
     37     -51.5596      1.00000
     38     -51.5596      1.00000
     39     -51.5596      1.00000
     40     -51.5421      1.00000
     41     -51.5413      1.00000
     42     -51.5413      1.00000
     43     -51.5355      1.00000
     44     -51.5311      1.00000
     45     -51.5311      1.00000
     46     -51.5162      1.00000
     47     -51.5162      1.00000
     48     -51.5162      1.00000
     49      -8.5532      1.00000
     50      -8.5067      1.00000
     51      -7.8992      1.00000
     52      -7.8900      1.00000
     53      -7.8503      1.00000
     54      -7.8066      1.00000
     55      -7.3688      1.00000
     56      -7.2795      1.00000
     57      -7.1823      1.00000
     58      -7.0741      1.00000
     59      -7.0697      1.00000
     60      -6.9629      1.00000
     61      -6.7312      1.00000
     62      -6.7195      1.00000
     63      -6.6912      1.00000
     64      -6.6413      1.00000
     65      -6.6185      1.00000
     66      -6.6116      1.00000
     67      -6.5669      1.00000
     68      -6.4619      1.00000
     69      -6.4456      1.00000
     70      -6.3737      1.00000
     71      -6.3440      1.00000
     72      -6.3304      1.00000
     73      -6.2949      1.00000
     74      -6.2920      1.00000
     75      -6.2527      1.00000
     76      -6.1378      1.00000
     77      -5.9485      1.00000
     78      -5.9175      1.00000
     79      -5.8697      1.00000
     80      -5.8469      1.00000
     81      -1.0657      1.00000
     82      -0.9988      1.00000
     83      -0.5413      1.00000
     84      -0.4091      1.00000
     85       0.0042      1.00000
     86       0.0858      1.00000
     87       0.1221      1.00000
     88       0.1760      1.00000
     89       0.1998      1.00000
     90       0.2063      1.00000
     91       0.2533      1.00000
     92       0.2545      1.00000
     93       0.3132      1.00000
     94       0.3146      1.00000
     95       0.5098      1.00000
     96       0.5429      1.00000
     97       0.5710      1.00000
     98       0.9713      1.00000
     99       1.1186      1.00000
    100       1.1799      1.00000
    101       1.2497      1.00000
    102       1.2526      1.00000
    103       1.3250      1.00000
    104       1.3730      1.00000
    105       1.3902      1.00000
    106       1.4752      1.00000
    107       1.4840      1.00000
    108       1.4938      1.00000
    109       1.5315      1.00000
    110       1.5375      1.00000
    111       1.7510      1.00000
    112       1.7985      1.00000
    113       1.8035      1.00000
    114       1.8132      1.00000
    115       1.8202      1.00000
    116       1.8575      1.00000
    117       1.8777      1.00000
    118       1.9005      1.00000
    119       1.9019      1.00000
    120       2.1363      1.00000
    121       2.2822      1.00000
    122       2.3257      1.00000
    123       2.3464      1.00000
    124       2.3486      1.00000
    125       2.3908      1.00000
    126       2.4295      1.00000
    127       2.4341      1.00000
    128       2.4731      1.00000
    129       2.5599      1.00000
    130       2.5832      1.00000
    131       2.5887      1.00000
    132       2.6136      1.00000
    133       2.6177      1.00000
    134       2.6179      1.00000
    135       2.6570      1.00000
    136       2.6700      1.00000
    137       2.6741      1.00000
    138       2.7397      1.00000
    139       2.8400      1.00000
    140       2.8499      1.00000
    141       2.9308      1.00000
    142       2.9735      1.00000
    143       2.9950      1.00000
    144       3.0186      1.00000
    145       3.0650      1.00000
    146       3.0953      1.00000
    147       3.1053      1.00000
    148       3.1474      1.00000
    149       3.1510      1.00000
    150       3.1948      1.00000
    151       3.2481      1.00000
    152       3.2558      1.00000
    153       3.4152      1.00000
    154       3.4371      1.00000
    155       3.4422      1.00000
    156       3.4694      1.00000
    157       3.5579      1.00000
    158       3.7460      1.00000
    159       3.8876      1.00000
    160       3.9055      1.00000
    161       3.9307      1.00000
    162       4.0160      1.00000
    163       4.0448      1.00000
    164       4.0475      1.00000
    165       4.1271      1.00000
    166       4.1417      1.00000
    167       4.1509      1.00000
    168       4.1557      1.00000
    169       4.2769      1.00000
    170       4.2843      1.00000
    171       4.3057      1.00000
    172       4.3554      1.00000
    173       4.7733      1.00000
    174       4.7739      1.00000
    175       4.8956      1.00000
    176       4.9215      1.00000
    177       5.1111      1.00000
    178       5.1223      1.00000
    179       5.2784      1.00000
    180       5.3347      1.00000
    181       5.3429      1.00000
    182       5.3668      1.00000
    183       5.3700      1.00000
    184       5.3998      1.00000
    185       5.4447      1.00000
    186       5.4600      1.00000
    187       5.4714      1.00000
    188       5.5180      1.00000
    189       5.5313      1.00000
    190       5.5388      1.00000
    191       5.5907      1.00000
    192       5.5984      1.00000
    193       5.6024      1.00000
    194       5.6054      1.00000
    195       5.6315      1.00000
    196       5.6406      1.00000
    197       5.6576      1.00000
    198       5.6582      1.00000
    199       5.6675      1.00000
    200       5.6699      1.00000
    201       5.6830      1.00000
    202       5.6917      1.00000
    203       5.6959      1.00000
    204       5.7262      1.00000
    205       5.7338      1.00000
    206       5.7549      1.00000
    207       5.7589      1.00000
    208       5.7808      1.00000
    209       5.8136      1.00000
    210       5.8146      1.00000
    211       5.8450      1.00000
    212       5.9314      1.00000
    213       5.9647      1.00000
    214       5.9835      1.00000
    215       5.9985      1.00000
    216       6.0910      1.00000
    217       6.1272      1.00000
    218       6.1401      1.00000
    219       6.1811      1.00000
    220       6.2057      1.00000
    221       6.2499      1.00000
    222       6.2923      1.00000
    223       6.3407      1.00000
    224       6.3810      1.00000
    225       6.7603      1.02800
    226       6.8068      0.90184
    227       6.8236      0.85719
    228       6.9204      0.54556
    229       7.1716      0.03975
    230       7.1730      0.03954
    231       7.1746      0.02158
    232       7.2335      0.00814
    233       7.3005     -0.00233
    234       7.3349     -0.00050
    235       7.3599     -0.00060
    236       7.3624     -0.00004
    237       7.4784      0.00000
    238       7.4941      0.00000
    239       7.5490      0.00000
    240       7.5998      0.00000
    241       7.6416      0.00000
    242       7.6491      0.00000
    243       7.6632      0.00000
    244       7.7367      0.00000
    245       7.9399      0.00000
    246       7.9410      0.00000
    247       7.9544      0.00000
    248       8.0309      0.00000
    249       8.0851      0.00000
    250       8.0866      0.00000
    251       8.1729      0.00000
    252       8.2261      0.00000
    253       8.2425      0.00000
    254       8.2565      0.00000
    255       8.3326      0.00000
    256       8.4229      0.00000
    257       9.5498      0.00000
    258       9.7670      0.00000
    259       9.9593      0.00000
    260      10.0533      0.00000
    261      10.1577      0.00000
    262      10.2469      0.00000
    263      10.3300      0.00000
    264      10.4318      0.00000
    265      10.4536      0.00000
    266      10.6747      0.00000
    267      11.1310      0.00000
    268      11.2053      0.00000
    269      11.2874      0.00000
    270      11.2905      0.00000
    271      11.5133      0.00000
    272      11.5607      0.00000
    273      11.6472      0.00000
    274      11.6591      0.00000
    275      11.7688      0.00000
    276      11.8968      0.00000
    277      11.9024      0.00000
    278      12.0920      0.00000
    279      12.1527      0.00000
    280      12.3881      0.00000
    281      12.4832      0.00000
    282      12.6304      0.00000
    283      12.6646      0.00000
    284      12.7515      0.00000
    285      12.8158      0.00000
    286      12.8368      0.00000
    287      12.8593      0.00000
    288      12.8893      0.00000
    289      12.8954      0.00000
    290      12.9079      0.00000
    291      12.9711      0.00000
    292      13.0309      0.00000
    293      13.0932      0.00000
    294      13.1018      0.00000
    295      13.1598      0.00000
    296      13.2670      0.00000
    297      13.2702      0.00000
    298      13.2922      0.00000
    299      13.3210      0.00000
    300      13.3282      0.00000
    301      13.3297      0.00000
    302      13.4774      0.00000
    303      13.5832      0.00000
    304      13.6309      0.00000
    305      13.6351      0.00000
    306      13.8106      0.00000
    307      13.8158      0.00000
    308      13.9049      0.00000
    309      13.9148      0.00000
    310      13.9176      0.00000
    311      14.0143      0.00000
    312      14.0662      0.00000
    313      14.2221      0.00000
    314      14.2828      0.00000
    315      14.2844      0.00000
    316      14.3223      0.00000
    317      14.4069      0.00000
    318      14.4268      0.00000
    319      14.5263      0.00000
    320      14.6607      0.00000
    321      14.7166      0.00000
    322      14.9100      0.00000
    323      14.9203      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6623      1.00000
      2     -51.6619      1.00000
      3     -51.6618      1.00000
      4     -51.6606      1.00000
      5     -51.6606      1.00000
      6     -51.6601      1.00000
      7     -51.6200      1.00000
      8     -51.6198      1.00000
      9     -51.6197      1.00000
     10     -51.6176      1.00000
     11     -51.6176      1.00000
     12     -51.6173      1.00000
     13     -51.6050      1.00000
     14     -51.6012      1.00000
     15     -51.6012      1.00000
     16     -51.5961      1.00000
     17     -51.5956      1.00000
     18     -51.5956      1.00000
     19     -51.5909      1.00000
     20     -51.5909      1.00000
     21     -51.5908      1.00000
     22     -51.5908      1.00000
     23     -51.5908      1.00000
     24     -51.5895      1.00000
     25     -51.5851      1.00000
     26     -51.5848      1.00000
     27     -51.5847      1.00000
     28     -51.5840      1.00000
     29     -51.5840      1.00000
     30     -51.5838      1.00000
     31     -51.5835      1.00000
     32     -51.5835      1.00000
     33     -51.5821      1.00000
     34     -51.5734      1.00000
     35     -51.5698      1.00000
     36     -51.5698      1.00000
     37     -51.5596      1.00000
     38     -51.5596      1.00000
     39     -51.5596      1.00000
     40     -51.5421      1.00000
     41     -51.5413      1.00000
     42     -51.5413      1.00000
     43     -51.5355      1.00000
     44     -51.5311      1.00000
     45     -51.5311      1.00000
     46     -51.5162      1.00000
     47     -51.5162      1.00000
     48     -51.5162      1.00000
     49      -8.3457      1.00000
     50      -8.3298      1.00000
     51      -8.3223      1.00000
     52      -8.2699      1.00000
     53      -7.5802      1.00000
     54      -7.5491      1.00000
     55      -7.5306      1.00000
     56      -7.4203      1.00000
     57      -7.1068      1.00000
     58      -7.0939      1.00000
     59      -7.0689      1.00000
     60      -6.8972      1.00000
     61      -6.6586      1.00000
     62      -6.6427      1.00000
     63      -6.6139      1.00000
     64      -6.5970      1.00000
     65      -6.5937      1.00000
     66      -6.5686      1.00000
     67      -6.5340      1.00000
     68      -6.5246      1.00000
     69      -6.4458      1.00000
     70      -6.4080      1.00000
     71      -6.4072      1.00000
     72      -6.3720      1.00000
     73      -6.3508      1.00000
     74      -6.2744      1.00000
     75      -6.2556      1.00000
     76      -6.1438      1.00000
     77      -5.9500      1.00000
     78      -5.9252      1.00000
     79      -5.9008      1.00000
     80      -5.8521      1.00000
     81      -0.7835      1.00000
     82      -0.7430      1.00000
     83      -0.6751      1.00000
     84      -0.5756      1.00000
     85      -0.3261      1.00000
     86      -0.2941      1.00000
     87      -0.2335      1.00000
     88       0.2544      1.00000
     89       0.3143      1.00000
     90       0.3337      1.00000
     91       0.3476      1.00000
     92       0.4460      1.00000
     93       0.6341      1.00000
     94       0.6828      1.00000
     95       0.6959      1.00000
     96       0.7165      1.00000
     97       0.8340      1.00000
     98       0.9205      1.00000
     99       0.9236      1.00000
    100       0.9824      1.00000
    101       1.1518      1.00000
    102       1.1601      1.00000
    103       1.1658      1.00000
    104       1.1724      1.00000
    105       1.1998      1.00000
    106       1.2257      1.00000
    107       1.2763      1.00000
    108       1.2972      1.00000
    109       1.3213      1.00000
    110       1.3531      1.00000
    111       1.4241      1.00000
    112       1.5742      1.00000
    113       1.9190      1.00000
    114       1.9716      1.00000
    115       1.9779      1.00000
    116       1.9814      1.00000
    117       2.0054      1.00000
    118       2.0160      1.00000
    119       2.0443      1.00000
    120       2.1415      1.00000
    121       2.2843      1.00000
    122       2.2928      1.00000
    123       2.3489      1.00000
    124       2.4829      1.00000
    125       2.4917      1.00000
    126       2.5618      1.00000
    127       2.5664      1.00000
    128       2.5707      1.00000
    129       2.6337      1.00000
    130       2.6408      1.00000
    131       2.6859      1.00000
    132       2.7101      1.00000
    133       2.7128      1.00000
    134       2.7338      1.00000
    135       2.7438      1.00000
    136       2.7549      1.00000
    137       2.7666      1.00000
    138       2.7857      1.00000
    139       2.7939      1.00000
    140       2.7975      1.00000
    141       2.8185      1.00000
    142       2.8658      1.00000
    143       2.8940      1.00000
    144       2.9144      1.00000
    145       2.9461      1.00000
    146       3.0313      1.00000
    147       3.0443      1.00000
    148       3.0587      1.00000
    149       3.0924      1.00000
    150       3.1060      1.00000
    151       3.2115      1.00000
    152       3.2285      1.00000
    153       3.3016      1.00000
    154       3.4142      1.00000
    155       3.4261      1.00000
    156       3.6838      1.00000
    157       3.7481      1.00000
    158       3.8074      1.00000
    159       3.8824      1.00000
    160       3.9006      1.00000
    161       3.9363      1.00000
    162       4.0328      1.00000
    163       4.0792      1.00000
    164       4.0914      1.00000
    165       4.1355      1.00000
    166       4.1713      1.00000
    167       4.1928      1.00000
    168       4.2224      1.00000
    169       4.2750      1.00000
    170       4.3005      1.00000
    171       4.3760      1.00000
    172       4.3868      1.00000
    173       4.8642      1.00000
    174       4.8946      1.00000
    175       4.9115      1.00000
    176       4.9138      1.00000
    177       5.2105      1.00000
    178       5.2337      1.00000
    179       5.2372      1.00000
    180       5.2508      1.00000
    181       5.2700      1.00000
    182       5.3375      1.00000
    183       5.3377      1.00000
    184       5.4069      1.00000
    185       5.4308      1.00000
    186       5.4592      1.00000
    187       5.4732      1.00000
    188       5.4829      1.00000
    189       5.5474      1.00000
    190       5.5799      1.00000
    191       5.5828      1.00000
    192       5.5960      1.00000
    193       5.6205      1.00000
    194       5.6243      1.00000
    195       5.6359      1.00000
    196       5.6438      1.00000
    197       5.6594      1.00000
    198       5.6638      1.00000
    199       5.6704      1.00000
    200       5.6710      1.00000
    201       5.6879      1.00000
    202       5.6901      1.00000
    203       5.6952      1.00000
    204       5.6985      1.00000
    205       5.7128      1.00000
    206       5.7181      1.00000
    207       5.7373      1.00000
    208       5.7417      1.00000
    209       5.7636      1.00000
    210       5.8645      1.00000
    211       5.9072      1.00000
    212       5.9211      1.00000
    213       5.9277      1.00000
    214       5.9372      1.00000
    215       5.9511      1.00000
    216       5.9866      1.00000
    217       6.0036      1.00000
    218       6.0083      1.00000
    219       6.0319      1.00000
    220       6.0519      1.00000
    221       6.2140      1.00000
    222       6.2243      1.00000
    223       6.2705      1.00000
    224       6.3841      1.00000
    225       7.1480      0.25342
    226       7.1904      0.11296
    227       7.2019      0.07693
    228       7.2131     -0.01935
    229       7.2513      0.00026
    230       7.2638     -0.00278
    231       7.3900     -0.02936
    232       7.3994     -0.01915
    233       7.4357     -0.01321
    234       7.5002     -0.00155
    235       7.5004     -0.00133
    236       7.5121     -0.00011
    237       7.5846      0.00000
    238       7.6006      0.00000
    239       7.6199      0.00000
    240       7.6220      0.00000
    241       7.6708      0.00000
    242       7.6987      0.00000
    243       7.7048      0.00000
    244       7.7117      0.00000
    245       7.7191      0.00000
    246       7.7294      0.00000
    247       7.7354      0.00000
    248       7.7578      0.00000
    249       7.8068      0.00000
    250       7.8779      0.00000
    251       7.8828      0.00000
    252       8.0152      0.00000
    253       8.0889      0.00000
    254       8.0945      0.00000
    255       8.2610      0.00000
    256       8.2748      0.00000
    257       9.9565      0.00000
    258      10.0521      0.00000
    259      10.0945      0.00000
    260      10.1358      0.00000
    261      10.2064      0.00000
    262      10.3272      0.00000
    263      10.4172      0.00000
    264      10.5153      0.00000
    265      10.6289      0.00000
    266      10.6297      0.00000
    267      10.7296      0.00000
    268      10.8266      0.00000
    269      10.8922      0.00000
    270      10.9536      0.00000
    271      11.1123      0.00000
    272      11.1410      0.00000
    273      11.1418      0.00000
    274      11.3077      0.00000
    275      11.4599      0.00000
    276      11.7869      0.00000
    277      11.9558      0.00000
    278      12.0778      0.00000
    279      12.1744      0.00000
    280      12.1891      0.00000
    281      12.3295      0.00000
    282      12.4080      0.00000
    283      12.5356      0.00000
    284      12.6211      0.00000
    285      12.8198      0.00000
    286      12.8359      0.00000
    287      12.8471      0.00000
    288      12.8870      0.00000
    289      12.8876      0.00000
    290      12.9653      0.00000
    291      12.9948      0.00000
    292      13.0173      0.00000
    293      13.1523      0.00000
    294      13.1728      0.00000
    295      13.2892      0.00000
    296      13.3019      0.00000
    297      13.3640      0.00000
    298      13.3952      0.00000
    299      13.3969      0.00000
    300      13.4535      0.00000
    301      13.4633      0.00000
    302      13.4736      0.00000
    303      13.5069      0.00000
    304      13.6048      0.00000
    305      13.6638      0.00000
    306      13.6888      0.00000
    307      13.7742      0.00000
    308      13.8003      0.00000
    309      13.8156      0.00000
    310      13.8409      0.00000
    311      13.9218      0.00000
    312      14.0549      0.00000
    313      14.3049      0.00000
    314      14.3467      0.00000
    315      14.4020      0.00000
    316      14.5782      0.00000
    317      14.5880      0.00000
    318      14.6096      0.00000
    319      14.8969      0.00000
    320      14.8983      0.00000
    321      15.0157      0.00000
    322      15.0338      0.00000
    323      15.1088      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6623      1.00000
      2     -51.6619      1.00000
      3     -51.6619      1.00000
      4     -51.6606      1.00000
      5     -51.6606      1.00000
      6     -51.6601      1.00000
      7     -51.6200      1.00000
      8     -51.6198      1.00000
      9     -51.6198      1.00000
     10     -51.6176      1.00000
     11     -51.6176      1.00000
     12     -51.6173      1.00000
     13     -51.6050      1.00000
     14     -51.6012      1.00000
     15     -51.6012      1.00000
     16     -51.5961      1.00000
     17     -51.5956      1.00000
     18     -51.5956      1.00000
     19     -51.5910      1.00000
     20     -51.5910      1.00000
     21     -51.5909      1.00000
     22     -51.5908      1.00000
     23     -51.5908      1.00000
     24     -51.5895      1.00000
     25     -51.5851      1.00000
     26     -51.5847      1.00000
     27     -51.5847      1.00000
     28     -51.5841      1.00000
     29     -51.5841      1.00000
     30     -51.5837      1.00000
     31     -51.5835      1.00000
     32     -51.5835      1.00000
     33     -51.5821      1.00000
     34     -51.5734      1.00000
     35     -51.5698      1.00000
     36     -51.5698      1.00000
     37     -51.5596      1.00000
     38     -51.5596      1.00000
     39     -51.5596      1.00000
     40     -51.5421      1.00000
     41     -51.5413      1.00000
     42     -51.5413      1.00000
     43     -51.5355      1.00000
     44     -51.5311      1.00000
     45     -51.5311      1.00000
     46     -51.5162      1.00000
     47     -51.5162      1.00000
     48     -51.5162      1.00000
     49      -8.2660      1.00000
     50      -8.2567      1.00000
     51      -8.2567      1.00000
     52      -8.2383      1.00000
     53      -7.8042      1.00000
     54      -7.7894      1.00000
     55      -7.7894      1.00000
     56      -7.5268      1.00000
     57      -6.8539      1.00000
     58      -6.8539      1.00000
     59      -6.7861      1.00000
     60      -6.7637      1.00000
     61      -6.6222      1.00000
     62      -6.6222      1.00000
     63      -6.5913      1.00000
     64      -6.5746      1.00000
     65      -6.5746      1.00000
     66      -6.5469      1.00000
     67      -6.5469      1.00000
     68      -6.5118      1.00000
     69      -6.4670      1.00000
     70      -6.4670      1.00000
     71      -6.4212      1.00000
     72      -6.4212      1.00000
     73      -6.3670      1.00000
     74      -6.3670      1.00000
     75      -6.3449      1.00000
     76      -6.2012      1.00000
     77      -5.9436      1.00000
     78      -5.9436      1.00000
     79      -5.9169      1.00000
     80      -5.8982      1.00000
     81      -0.7162      1.00000
     82      -0.6492      1.00000
     83      -0.6492      1.00000
     84      -0.4708      1.00000
     85      -0.4025      1.00000
     86      -0.4025      1.00000
     87      -0.3752      1.00000
     88       0.3845      1.00000
     89       0.4341      1.00000
     90       0.4341      1.00000
     91       0.4561      1.00000
     92       0.5029      1.00000
     93       0.5029      1.00000
     94       0.5039      1.00000
     95       0.5523      1.00000
     96       0.5523      1.00000
     97       0.9544      1.00000
     98       0.9544      1.00000
     99       0.9853      1.00000
    100       0.9853      1.00000
    101       0.9916      1.00000
    102       1.0012      1.00000
    103       1.0420      1.00000
    104       1.0420      1.00000
    105       1.1860      1.00000
    106       1.1860      1.00000
    107       1.2847      1.00000
    108       1.4223      1.00000
    109       1.6880      1.00000
    110       1.6880      1.00000
    111       1.7561      1.00000
    112       1.8609      1.00000
    113       1.8959      1.00000
    114       1.9126      1.00000
    115       1.9126      1.00000
    116       1.9498      1.00000
    117       1.9498      1.00000
    118       1.9954      1.00000
    119       1.9954      1.00000
    120       2.0023      1.00000
    121       2.3444      1.00000
    122       2.3571      1.00000
    123       2.3571      1.00000
    124       2.4288      1.00000
    125       2.4288      1.00000
    126       2.4551      1.00000
    127       2.5132      1.00000
    128       2.5263      1.00000
    129       2.5263      1.00000
    130       2.5325      1.00000
    131       2.5910      1.00000
    132       2.5910      1.00000
    133       2.5992      1.00000
    134       2.5992      1.00000
    135       2.6327      1.00000
    136       2.6456      1.00000
    137       2.6456      1.00000
    138       2.6544      1.00000
    139       2.6994      1.00000
    140       2.6994      1.00000
    141       2.7927      1.00000
    142       2.8718      1.00000
    143       2.9013      1.00000
    144       2.9013      1.00000
    145       2.9506      1.00000
    146       2.9506      1.00000
    147       3.0284      1.00000
    148       3.0322      1.00000
    149       3.0322      1.00000
    150       3.0574      1.00000
    151       3.0574      1.00000
    152       3.0596      1.00000
    153       3.4226      1.00000
    154       3.4226      1.00000
    155       3.5259      1.00000
    156       3.5465      1.00000
    157       3.7481      1.00000
    158       3.7481      1.00000
    159       3.7850      1.00000
    160       3.8186      1.00000
    161       3.8186      1.00000
    162       4.0719      1.00000
    163       4.0719      1.00000
    164       4.1481      1.00000
    165       4.4725      1.00000
    166       4.5788      1.00000
    167       4.6010      1.00000
    168       4.6010      1.00000
    169       4.8512      1.00000
    170       4.8534      1.00000
    171       4.8534      1.00000
    172       4.9286      1.00000
    173       4.9286      1.00000
    174       4.9715      1.00000
    175       4.9744      1.00000
    176       4.9744      1.00000
    177       5.1727      1.00000
    178       5.1727      1.00000
    179       5.1841      1.00000
    180       5.2187      1.00000
    181       5.2187      1.00000
    182       5.2256      1.00000
    183       5.2265      1.00000
    184       5.2265      1.00000
    185       5.3388      1.00000
    186       5.3388      1.00000
    187       5.3601      1.00000
    188       5.3870      1.00000
    189       5.5298      1.00000
    190       5.5484      1.00000
    191       5.5484      1.00000
    192       5.5549      1.00000
    193       5.5742      1.00000
    194       5.5742      1.00000
    195       5.5961      1.00000
    196       5.6279      1.00000
    197       5.6279      1.00000
    198       5.6524      1.00000
    199       5.6526      1.00000
    200       5.6526      1.00000
    201       5.6552      1.00000
    202       5.6614      1.00000
    203       5.6675      1.00000
    204       5.6675      1.00000
    205       5.7687      1.00000
    206       5.7687      1.00000
    207       5.7818      1.00000
    208       5.7818      1.00000
    209       5.7981      1.00000
    210       5.8939      1.00000
    211       5.9071      1.00000
    212       5.9293      1.00000
    213       5.9293      1.00000
    214       5.9410      1.00000
    215       5.9410      1.00000
    216       5.9426      1.00000
    217       5.9815      1.00000
    218       5.9815      1.00000
    219       6.0239      1.00000
    220       6.0239      1.00000
    221       6.0582      1.00000
    222       6.0582      1.00000
    223       6.0590      1.00000
    224       6.0963      1.00000
    225       7.0799      0.32591
    226       7.1275      0.17348
    227       7.1275      0.16117
    228       7.3398     -0.08988
    229       7.3438     -0.02953
    230       7.3438     -0.02777
    231       7.3731     -0.02557
    232       7.4632     -0.02913
    233       7.4632     -0.01773
    234       7.4898     -0.00162
    235       7.4898     -0.00146
    236       7.5183     -0.00012
    237       7.5420      0.00000
    238       7.5420      0.00000
    239       7.5781      0.00000
    240       7.5811      0.00000
    241       7.5811      0.00000
    242       7.7618      0.00000
    243       7.7618      0.00000
    244       7.7661      0.00000
    245       7.8646      0.00000
    246       7.9311      0.00000
    247       7.9311      0.00000
    248       7.9770      0.00000
    249       8.1418      0.00000
    250       8.1418      0.00000
    251       8.1418      0.00000
    252       8.1543      0.00000
    253       8.1543      0.00000
    254       8.3481      0.00000
    255       8.3609      0.00000
    256       8.3609      0.00000
    257       9.4091      0.00000
    258       9.5689      0.00000
    259       9.5689      0.00000
    260       9.6103      0.00000
    261      10.0764      0.00000
    262      10.2535      0.00000
    263      10.2535      0.00000
    264      10.2928      0.00000
    265      10.3176      0.00000
    266      10.3176      0.00000
    267      10.4830      0.00000
    268      10.4830      0.00000
    269      10.5586      0.00000
    270      10.9414      0.00000
    271      10.9414      0.00000
    272      11.0703      0.00000
    273      11.4911      0.00000
    274      11.6107      0.00000
    275      11.6107      0.00000
    276      11.6861      0.00000
    277      11.6861      0.00000
    278      11.7733      0.00000
    279      11.8211      0.00000
    280      11.9293      0.00000
    281      11.9293      0.00000
    282      11.9748      0.00000
    283      12.0214      0.00000
    284      12.0214      0.00000
    285      12.2491      0.00000
    286      12.3938      0.00000
    287      12.3938      0.00000
    288      12.4361      0.00000
    289      12.7685      0.00000
    290      12.8485      0.00000
    291      12.8485      0.00000
    292      13.4601      0.00000
    293      13.4620      0.00000
    294      13.4620      0.00000
    295      13.5118      0.00000
    296      13.5640      0.00000
    297      13.5640      0.00000
    298      13.5643      0.00000
    299      13.6182      0.00000
    300      13.6182      0.00000
    301      13.6425      0.00000
    302      13.8735      0.00000
    303      13.8735      0.00000
    304      13.9802      0.00000
    305      13.9802      0.00000
    306      14.0916      0.00000
    307      14.1466      0.00000
    308      14.1466      0.00000
    309      14.5783      0.00000
    310      14.5783      0.00000
    311      14.6456      0.00000
    312      14.7136      0.00000
    313      14.7184      0.00000
    314      14.7184      0.00000
    315      14.7980      0.00000
    316      14.8273      0.00000
    317      14.8273      0.00000
    318      14.8389      0.00000
    319      15.0382      0.00000
    320      15.0386      0.00000
    321      15.0547      0.00000
    322      15.0896      0.00000
    323      15.1157      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.503  14.495  -0.000  -0.000   0.000   0.000   0.000   0.000
 14.495  24.709  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   1.983  -0.000   0.000   5.731  -0.000   0.000
 -0.000  -0.000  -0.000   1.983   0.000  -0.000   5.731   0.000
  0.000   0.000   0.000   0.000   1.983   0.000   0.000   5.731
  0.000   0.000   5.731  -0.000   0.000  16.469  -0.000   0.000
  0.000   0.000  -0.000   5.731   0.000  -0.000  16.469   0.000
  0.000   0.000   0.000   0.000   5.731   0.000   0.000  16.469
 pseudopotential strength for first ion, spin component:           2
  8.503  14.494   0.000   0.000   0.000   0.000   0.000   0.000
 14.494  24.709   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.983  -0.000   0.000   5.731  -0.000   0.000
  0.000   0.000  -0.000   1.983   0.000  -0.000   5.731   0.000
  0.000   0.000   0.000   0.000   1.983   0.000   0.000   5.731
  0.000   0.000   5.731  -0.000   0.000  16.469  -0.000   0.000
  0.000   0.000  -0.000   5.731   0.000  -0.000  16.469   0.000
  0.000   0.000   0.000   0.000   5.731   0.000   0.000  16.469
 total augmentation occupancy for first ion, spin component:           1
  3.686  -1.028  -0.001  -0.001   0.002   0.000   0.000  -0.000
 -1.028   0.342  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.001  -0.000   1.215   0.000  -0.001  -0.086   0.000  -0.000
 -0.001  -0.000   0.000   1.215  -0.001   0.000  -0.086  -0.000
  0.002  -0.001  -0.001  -0.001   1.230  -0.000  -0.000  -0.088
  0.000  -0.000  -0.086   0.000  -0.000   0.007  -0.000   0.000
  0.000  -0.000   0.000  -0.086  -0.000  -0.000   0.007   0.000
 -0.000   0.000  -0.000  -0.000  -0.088   0.000   0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  0.003  -0.001  -0.001  -0.001  -0.000   0.000   0.000   0.000
 -0.001   0.001  -0.001  -0.001   0.000  -0.000  -0.000  -0.000
 -0.001  -0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000
 -0.001  -0.001  -0.000   0.001  -0.001   0.000  -0.000   0.000
 -0.000   0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.387   0.362   0.000   0.749
    2        0.387   0.363   0.000   0.750
    3        0.385   0.361   0.000   0.746
    4        0.386   0.361   0.000   0.748
    5        0.387   0.363   0.000   0.750
    6        0.386   0.364   0.000   0.750
    7        0.395   0.351   0.000   0.747
    8        0.420   6.525   7.381  14.326
    9        0.418   6.520   7.396  14.334
   10        0.412   6.511   7.417  14.340
   11        0.413   6.512   7.429  14.354
   12        0.416   6.510   7.399  14.325
   13        0.419   6.520   7.389  14.328
   14        0.419   6.524   7.463  14.407
   15        0.417   6.519   7.462  14.399
   16        0.412   6.511   7.420  14.343
   17        0.419   6.524   7.473  14.417
   18        0.421   6.525   7.378  14.323
   19        0.416   6.510   7.402  14.328
   20        0.421   6.524   7.398  14.343
   21        0.420   6.525   7.410  14.356
   22        0.412   6.510   7.424  14.346
   23        0.415   6.509   7.452  14.376
   24        1.329   2.395   0.000   3.725
   25        1.327   2.386   0.000   3.713
   26        1.339   2.327   0.000   3.666
   27        1.328   2.380   0.000   3.707
   28        1.330   2.398   0.000   3.727
   29        1.328   2.385   0.000   3.712
   30        1.330   2.396   0.000   3.726
   31        1.360   2.294   0.000   3.654
   32        1.329   2.388   0.000   3.717
   33        1.326   2.388   0.000   3.714
   34        1.329   2.387   0.000   3.715
   35        1.328   2.382   0.000   3.711
   36        1.329   2.381   0.000   3.709
   37        1.360   2.295   0.000   3.654
   38        1.330   2.388   0.000   3.718
   39        1.327   2.383   0.000   3.710
   40        1.329   2.381   0.000   3.710
   41        1.327   2.383   0.000   3.711
   42        1.328   2.387   0.000   3.716
   43        1.360   2.296   0.000   3.655
   44        1.329   2.386   0.000   3.714
   45        1.327   2.382   0.000   3.709
   46        1.329   2.389   0.000   3.718
   47        1.327   2.387   0.000   3.714
   48        1.329   2.389   0.000   3.719
   49        1.329   2.386   0.000   3.715
   50        1.329   2.382   0.000   3.711
   51        1.328   2.387   0.000   3.715
   52        1.359   2.293   0.000   3.652
   53        1.329   2.377   0.000   3.706
   54        1.326   2.388   0.000   3.715
   55        1.327   2.388   0.000   3.715
--------------------------------------------------
tot         52.023 182.741 118.694 353.458
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.000   0.000   0.001
    2        0.001   0.000   0.000   0.001
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.001
    5        0.001   0.000   0.000   0.001
    6        0.000   0.000   0.000   0.001
    7       -0.000  -0.000   0.000  -0.001
    8       -0.000  -0.000  -0.013  -0.013
    9       -0.000   0.000   0.014   0.014
   10       -0.000   0.000   0.002   0.002
   11        0.000   0.001   0.071   0.072
   12        0.000   0.000   0.035   0.035
   13       -0.000   0.000   0.025   0.025
   14       -0.000  -0.000  -0.015  -0.016
   15       -0.000   0.000   0.015   0.015
   16       -0.000  -0.000  -0.007  -0.007
   17       -0.000  -0.000  -0.014  -0.014
   18       -0.000  -0.000  -0.014  -0.014
   19        0.000   0.000   0.027   0.028
   20       -0.000  -0.000  -0.013  -0.013
   21       -0.000  -0.000  -0.010  -0.010
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000   0.031   0.031
   24       -0.000  -0.000   0.000  -0.001
   25        0.001  -0.001   0.000  -0.000
   26       -0.001  -0.000   0.000  -0.001
   27        0.001  -0.001   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.001
   29        0.001  -0.000   0.000   0.000
   30       -0.000  -0.001   0.000  -0.001
   31       -0.000  -0.002   0.000  -0.002
   32        0.001  -0.000   0.000   0.001
   33        0.000  -0.000   0.000  -0.000
   34        0.000  -0.001   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.001
   36        0.001  -0.001   0.000  -0.000
   37        0.000  -0.000   0.000  -0.000
   38       -0.000  -0.001   0.000  -0.001
   39        0.000  -0.000   0.000  -0.000
   40        0.001  -0.000   0.000   0.001
   41       -0.000  -0.000   0.000  -0.000
   42        0.001   0.000   0.000   0.001
   43        0.000  -0.001   0.000  -0.001
   44       -0.000  -0.000   0.000  -0.000
   45        0.001  -0.000   0.000   0.001
   46        0.001  -0.000   0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48        0.000  -0.000   0.000   0.000
   49       -0.000   0.000   0.000  -0.000
   50        0.001  -0.000   0.000   0.000
   51        0.000  -0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.001
   55        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.010  -0.008   0.134   0.136
 
    CHARGE:  cpu time    0.7024: real time    0.7066
    FORLOC:  cpu time    0.0560: real time    0.0563
    FORNL :  cpu time    4.5482: real time    4.5778
    STRESS:  cpu time   12.1148: real time   12.1879
    FORCOR:  cpu time    0.3440: real time    0.3459
    FORHAR:  cpu time    0.0846: real time    0.0851
    MIXING:  cpu time    0.0095: real time    0.0096
    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   -9873.24353 -9873.24353 -9873.24353    45.84450   -45.84450    45.84450
  Hartree  7604.13685  7604.13685  7604.13685    25.71283   -25.71283    25.71283
  E(xc)   -2320.40088 -2320.40088 -2320.40088    -0.05761     0.05761    -0.05761
  Local   -5111.99272 -5111.99272 -5111.99272   -70.63881    70.63881   -70.63881
  n-local  1922.34453  1926.41008  1931.35766     1.46745    -1.46753     1.43181
  augment  1768.78775  1768.78775  1768.78775     0.33034    -0.33034     0.33034
  Kinetic  4719.16002  4741.36340  4748.00413    -1.69038     1.92284    -1.77794
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.07453     0.07453     0.07453     0.84980    -0.84980     0.84980
  in kB       0.13486     0.13486     0.13486     1.53759    -1.53759     1.53759
  external pressure =        0.13 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.602725095  9.602725095  9.602725095     0.104137106  0.104137106  0.104137106


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.977E-01 -.146E+01 -.146E+01   -.996E-01 0.144E+01 0.144E+01   -.957E-02 0.241E-01 0.241E-01   -.915E-04 -.140E-03 -.140E-03
   0.234E+01 0.256E+01 0.256E+01   -.261E+01 -.280E+01 -.280E+01   0.282E+00 0.285E+00 0.285E+00   0.114E-03 0.163E-03 0.163E-03
   0.146E+01 -.146E+01 -.977E-01   -.144E+01 0.144E+01 0.996E-01   -.241E-01 0.241E-01 0.957E-02   0.140E-03 -.140E-03 0.915E-04
   0.146E+01 -.977E-01 -.146E+01   -.144E+01 0.996E-01 0.144E+01   -.241E-01 0.957E-02 0.241E-01   0.140E-03 0.915E-04 -.140E-03
   -.256E+01 -.234E+01 0.256E+01   0.280E+01 0.261E+01 -.280E+01   -.285E+00 -.282E+00 0.285E+00   -.163E-03 -.114E-03 0.163E-03
   -.256E+01 0.256E+01 -.234E+01   0.280E+01 -.280E+01 0.261E+01   -.285E+00 0.285E+00 -.282E+00   -.163E-03 0.163E-03 -.114E-03
   -.874E+01 0.874E+01 0.874E+01   0.832E+01 -.832E+01 -.832E+01   0.112E+01 -.112E+01 -.112E+01   0.962E-04 -.962E-04 -.962E-04
   0.322E+02 0.191E+02 0.331E+02   -.323E+02 -.167E+02 -.331E+02   0.160E+00 -.236E+01 0.316E-01   0.584E-03 -.870E-04 0.792E-03
   -.419E+02 -.182E+02 0.419E+02   0.421E+02 0.157E+02 -.421E+02   -.199E+00 0.251E+01 0.199E+00   -.654E-03 0.565E-05 0.654E-03
   0.476E+01 -.476E+01 -.337E+01   -.460E+01 0.460E+01 0.456E+01   -.203E+00 0.203E+00 -.118E+01   0.205E-02 -.205E-02 -.141E-03
   0.245E+01 -.245E+01 -.245E+01   -.263E+01 0.263E+01 0.263E+01   0.171E+00 -.171E+00 -.171E+00   -.830E-04 0.830E-04 0.830E-04
   0.397E+02 -.397E+02 -.241E+02   -.398E+02 0.398E+02 0.211E+02   0.113E+00 -.113E+00 0.302E+01   0.485E-03 -.485E-03 0.172E-03
   -.419E+02 0.419E+02 -.182E+02   0.421E+02 -.421E+02 0.157E+02   -.199E+00 0.199E+00 0.251E+01   -.654E-03 0.654E-03 0.565E-05
   -.191E+02 -.322E+02 0.331E+02   0.167E+02 0.323E+02 -.331E+02   0.236E+01 -.160E+00 0.316E-01   0.870E-04 -.584E-03 0.792E-03
   0.182E+02 0.419E+02 0.419E+02   -.157E+02 -.421E+02 -.421E+02   -.251E+01 0.199E+00 0.199E+00   -.565E-05 0.654E-03 0.654E-03
   0.476E+01 -.337E+01 -.476E+01   -.460E+01 0.456E+01 0.460E+01   -.203E+00 -.118E+01 0.203E+00   0.205E-02 -.141E-03 -.205E-02
   -.191E+02 0.331E+02 -.322E+02   0.167E+02 -.331E+02 0.323E+02   0.236E+01 0.316E-01 -.160E+00   0.870E-04 0.792E-03 -.584E-03
   0.322E+02 0.331E+02 0.191E+02   -.323E+02 -.331E+02 -.167E+02   0.160E+00 0.316E-01 -.236E+01   0.584E-03 0.792E-03 -.870E-04
   0.397E+02 -.241E+02 -.397E+02   -.398E+02 0.211E+02 0.398E+02   0.113E+00 0.302E+01 -.113E+00   0.485E-03 0.172E-03 -.485E-03
   -.331E+02 -.322E+02 0.191E+02   0.331E+02 0.323E+02 -.167E+02   -.316E-01 -.160E+00 -.236E+01   -.792E-03 -.584E-03 -.870E-04
   -.331E+02 0.191E+02 -.322E+02   0.331E+02 -.167E+02 0.323E+02   -.316E-01 -.236E+01 -.160E+00   -.792E-03 -.870E-04 -.584E-03
   0.337E+01 -.476E+01 -.476E+01   -.456E+01 0.460E+01 0.460E+01   0.118E+01 0.203E+00 0.203E+00   0.141E-03 -.205E-02 -.205E-02
   0.241E+02 -.397E+02 -.397E+02   -.211E+02 0.398E+02 0.398E+02   -.302E+01 -.113E+00 -.113E+00   -.172E-03 -.485E-03 -.485E-03
   -.181E+03 -.183E+03 0.181E+03   0.181E+03 0.182E+03 -.181E+03   -.183E+00 0.690E+00 0.183E+00   0.744E-03 -.603E-03 -.744E-03
   0.191E+03 -.191E+03 0.197E+03   -.191E+03 0.191E+03 -.196E+03   0.114E+00 -.114E+00 -.294E+00   -.214E-03 0.214E-03 0.863E-03
   0.200E+03 -.200E+03 -.200E+03   -.201E+03 0.201E+03 0.201E+03   0.219E+00 -.219E+00 -.219E+00   0.158E-02 -.158E-02 -.158E-02
   -.197E+03 -.191E+03 -.191E+03   0.196E+03 0.191E+03 0.191E+03   0.294E+00 -.114E+00 -.114E+00   -.863E-03 0.214E-03 0.214E-03
   -.181E+03 0.181E+03 -.183E+03   0.181E+03 -.181E+03 0.182E+03   -.183E+00 0.183E+00 0.690E+00   0.744E-03 -.744E-03 -.603E-03
   0.191E+03 0.197E+03 -.191E+03   -.191E+03 -.196E+03 0.191E+03   0.114E+00 -.294E+00 -.114E+00   -.214E-03 0.863E-03 0.214E-03
   0.183E+03 0.181E+03 0.181E+03   -.182E+03 -.181E+03 -.181E+03   -.690E+00 0.183E+00 0.183E+00   0.603E-03 -.744E-03 -.744E-03
   -.223E+03 0.223E+03 0.223E+03   0.226E+03 -.226E+03 -.226E+03   -.341E+01 0.341E+01 0.341E+01   -.230E-03 0.230E-03 0.230E-03
   -.177E+03 -.173E+03 0.188E+03   0.177E+03 0.173E+03 -.188E+03   -.977E-01 -.559E-01 -.353E+00   0.811E-04 0.332E-03 -.153E-03
   -.187E+03 -.193E+03 -.196E+03   0.187E+03 0.193E+03 0.196E+03   -.136E+00 -.116E+00 0.300E+00   0.336E-03 0.628E-04 0.376E-04
   -.177E+03 0.188E+03 -.173E+03   0.177E+03 -.188E+03 0.173E+03   -.977E-01 -.353E+00 -.559E-01   0.811E-04 -.153E-03 0.332E-03
   -.188E+03 0.197E+03 0.188E+03   0.188E+03 -.196E+03 -.188E+03   -.178E+00 -.301E+00 0.178E+00   0.325E-03 0.582E-03 -.325E-03
   0.192E+03 0.192E+03 0.192E+03   -.191E+03 -.192E+03 -.192E+03   -.158E+00 -.585E-01 -.585E-01   0.813E-03 0.278E-05 0.278E-05
   0.220E+03 0.223E+03 -.220E+03   -.223E+03 -.226E+03 0.223E+03   0.336E+01 0.335E+01 -.336E+01   -.167E-03 0.660E-03 0.167E-03
   0.190E+03 -.176E+03 -.176E+03   -.190E+03 0.176E+03 0.176E+03   -.445E+00 -.988E-01 -.988E-01   -.204E-04 0.128E-03 0.128E-03
   0.196E+03 -.193E+03 0.187E+03   -.196E+03 0.193E+03 -.187E+03   -.300E+00 -.116E+00 0.136E+00   -.376E-04 0.628E-04 -.336E-03
   -.192E+03 -.192E+03 0.192E+03   0.192E+03 0.191E+03 -.192E+03   0.585E-01 0.158E+00 -.585E-01   -.278E-05 -.813E-03 0.278E-05
   -.188E+03 0.188E+03 0.197E+03   0.188E+03 -.188E+03 -.196E+03   -.178E+00 0.178E+00 -.301E+00   0.325E-03 -.325E-03 0.582E-03
   0.173E+03 0.177E+03 0.188E+03   -.173E+03 -.177E+03 -.188E+03   0.559E-01 0.977E-01 -.353E+00   -.332E-03 -.811E-04 -.153E-03
   0.220E+03 -.220E+03 0.223E+03   -.223E+03 0.223E+03 -.226E+03   0.336E+01 -.336E+01 0.335E+01   -.167E-03 0.167E-03 0.660E-03
   0.176E+03 -.190E+03 -.176E+03   -.176E+03 0.190E+03 0.176E+03   0.988E-01 0.445E+00 -.988E-01   -.128E-03 0.204E-04 0.128E-03
   0.196E+03 0.187E+03 -.193E+03   -.196E+03 -.187E+03 0.193E+03   -.300E+00 0.136E+00 -.116E+00   -.376E-04 -.336E-03 0.628E-04
   -.188E+03 0.177E+03 -.173E+03   0.188E+03 -.177E+03 0.173E+03   0.353E+00 0.977E-01 -.559E-01   0.153E-03 -.811E-04 0.332E-03
   -.187E+03 -.196E+03 -.193E+03   0.187E+03 0.196E+03 0.193E+03   -.136E+00 0.300E+00 -.116E+00   0.336E-03 0.376E-04 0.628E-04
   -.188E+03 -.173E+03 0.177E+03   0.188E+03 0.173E+03 -.177E+03   0.353E+00 -.559E-01 0.977E-01   0.153E-03 0.332E-03 -.811E-04
   0.176E+03 -.176E+03 -.190E+03   -.176E+03 0.176E+03 0.190E+03   0.988E-01 -.988E-01 0.445E+00   -.128E-03 0.128E-03 0.204E-04
   -.192E+03 0.192E+03 -.192E+03   0.192E+03 -.192E+03 0.191E+03   0.585E-01 -.585E-01 0.158E+00   -.278E-05 0.278E-05 -.813E-03
   0.173E+03 0.188E+03 0.177E+03   -.173E+03 -.188E+03 -.177E+03   0.559E-01 -.353E+00 0.977E-01   -.332E-03 -.153E-03 -.811E-04
   -.223E+03 -.220E+03 -.220E+03   0.226E+03 0.223E+03 0.223E+03   -.335E+01 -.336E+01 -.336E+01   -.660E-03 0.167E-03 0.167E-03
   -.197E+03 0.188E+03 0.188E+03   0.196E+03 -.188E+03 -.188E+03   0.301E+00 0.178E+00 0.178E+00   -.582E-03 -.325E-03 -.325E-03
   0.193E+03 0.187E+03 -.196E+03   -.193E+03 -.187E+03 0.196E+03   0.116E+00 0.136E+00 0.300E+00   -.628E-04 -.336E-03 0.376E-04
   0.193E+03 -.196E+03 0.187E+03   -.193E+03 0.196E+03 -.187E+03   0.116E+00 0.300E+00 0.136E+00   -.628E-04 0.376E-04 -.336E-03
 -----------------------------------------------------------------------------------------------
   -.288E+00 0.288E+00 0.288E+00   -.171E-12 -.256E-12 0.512E-12   0.292E+00 -.292E+00 -.292E+00   0.551E-02 -.551E-02 -.551E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00069     -0.00216     -0.00216        -0.011762      0.007703      0.007703
      2.38461      7.19176      7.19176         0.006721      0.042036      0.042036
      4.80352     -0.00216      4.80067        -0.007703      0.007703      0.011762
      4.80352      4.80067     -0.00216        -0.007703      0.011762      0.007703
      7.21233      2.41675      7.19176        -0.042036     -0.006721      0.042036
      7.21233      7.19176      2.41675        -0.042036      0.042036     -0.006721
      2.14860      2.65276      2.65276         0.702714     -0.702714     -0.702714
      1.21351      1.20464      6.03728         0.006837      0.012204      0.016127
      8.38005      8.39049      6.02403        -0.011456     -0.016898      0.011456
      3.60401      1.19735      8.42648        -0.035358      0.035358      0.014646
      5.99769      8.40640      8.40640        -0.005719      0.005719      0.005719
      1.22249      3.57887      8.38140        -0.015553      0.015553      0.009622
      8.38005      6.02403      8.39049        -0.011456      0.011456     -0.016898
      3.59673      3.58785      6.03728        -0.012204     -0.006837      0.016127
      6.01360      6.02403      6.02403         0.016898      0.011456      0.011456
      3.60401      8.42648      1.19735        -0.035358      0.014646      0.035358
      3.59673      6.03728      3.58785        -0.012204      0.016127     -0.006837
      1.21351      6.03728      1.20464         0.006837      0.016127      0.012204
      1.22249      8.38140      3.57887        -0.015553      0.009622      0.015553
      8.36681      3.58785      1.20464        -0.016127     -0.006837      0.012204
      8.36681      1.20464      3.58785        -0.016127      0.012204     -0.006837
      5.97761      1.19735      1.19735        -0.014646      0.035358      0.035358
      6.02268      3.57887      3.57887        -0.009622      0.015553      0.015553
      1.01632      1.07480      3.78505         0.037962      0.064842     -0.037962
      6.12760      8.27649      6.14338         0.000539     -0.000539      0.008304
      3.68146      1.11990      1.11990        -0.079222      0.079222      0.079222
      8.26070      8.27649      8.27649        -0.008304     -0.000539     -0.000539
      1.01632      3.78505      1.07480         0.037962     -0.037962      0.064842
      6.12760      6.14338      8.27649         0.000539      0.008304     -0.000539
      3.72657      3.78505      3.78505        -0.064842     -0.037962     -0.037962
      8.24042      6.16367      6.16367         0.006398     -0.006398     -0.006398
      1.06035      5.86599      8.50700        -0.019903      0.005017     -0.006848
      3.47790      8.28271      3.45426        -0.022628      0.022564      0.014208
      1.06035      8.50700      5.86599        -0.019903     -0.006848      0.005017
      3.47837      6.14389      1.32299        -0.002905      0.042020      0.002905
      3.72635      8.53276      8.53276        -0.016408      0.034430      0.034430
      1.36566      6.15153      3.43570         0.016781      0.052794     -0.016781
      3.71261      5.87304      5.87304         0.017715      0.029428      0.029428
      1.34710      8.28271      1.32347        -0.014208      0.022564      0.022628
      5.87132      1.07501      8.53276        -0.034430      0.016408      0.034430
      3.47837      1.32299      6.14389        -0.002905      0.002905      0.042020
      8.53809      3.74102      8.50700        -0.005017      0.019903     -0.006848
      1.36566      3.43570      6.15153         0.016781     -0.016781      0.052794
      8.53105      1.08876      5.87304        -0.029428     -0.017715      0.029428
      1.34710      1.32347      8.28271        -0.014208      0.022628      0.022564
      5.89709      3.74102      5.86599         0.006848      0.019903      0.005017
      3.47790      3.45426      8.28271        -0.022628      0.014208      0.022564
      5.89709      5.86599      3.74102         0.006848      0.005017      0.019903
      8.53105      5.87304      1.08876        -0.029428      0.029428     -0.017715
      5.87132      8.53276      1.07501        -0.034430      0.034430      0.016408
      8.53809      8.50700      3.74102        -0.005017     -0.006848      0.019903
      8.25256      3.43570      3.43570        -0.052794     -0.016781     -0.016781
      8.26020      1.32299      1.32299        -0.042020      0.002905      0.002905
      6.12137      1.32347      3.45426        -0.022564      0.022628      0.014208
      6.12137      3.45426      1.32347        -0.022564      0.014208      0.022628
 -----------------------------------------------------------------------------------
    total drift:                                0.009623     -0.009624     -0.009623


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.95987810 eV

  energy  without entropy=     -299.95987810  energy(sigma->0) =     -299.95987810
 
 d Force = 0.1949427E-01[ 0.128E-01, 0.262E-01]  d Energy = 0.1880436E-01 0.690E-03
 d Force = 0.7260230E+01[ 0.719E+01, 0.733E+01]  d Ewald  = 0.7260521E+01-0.291E-03


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


    POTLOK:  cpu time    0.3188: real time    0.3206


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


  energy of chain is (eV)         0.000000 for this image         0.000000
  tangential force (eV/A)        -1.197790
  left and right image   0.434801  0.431075 A
 TANGENT                                        CHAIN-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00213     -0.00259     -0.00259         0.002549     -0.003099     -0.003099
     -0.00066      0.00942      0.00942        -0.000796      0.011282      0.011282
      0.00259     -0.00259     -0.00213         0.003099     -0.003099     -0.002549
      0.00259     -0.00213     -0.00259         0.003099     -0.002549     -0.003099
     -0.00942      0.00066      0.00942        -0.011282      0.000796      0.011282
     -0.00942      0.00942      0.00066        -0.011282      0.011282      0.000796
     -0.56575      0.56575      0.56575        -0.677649      0.677649      0.677649
     -0.01281     -0.01661      0.01275        -0.015349     -0.019899      0.015278
     -0.00111     -0.00015      0.00111        -0.001334     -0.000178      0.001334
      0.01104     -0.01104      0.02561         0.013223     -0.013223      0.030677
      0.00034     -0.00034     -0.00034         0.000411     -0.000411     -0.000411
      0.00112     -0.00112     -0.01871         0.001345     -0.001345     -0.022414
     -0.00111      0.00111     -0.00015        -0.001334      0.001334     -0.000178
      0.01661      0.01281      0.01275         0.019899      0.015349      0.015278
      0.00015      0.00111      0.00111         0.000178      0.001334      0.001334
      0.01104      0.02561     -0.01104         0.013223      0.030677     -0.013223
      0.01661      0.01275      0.01281         0.019899      0.015278      0.015349
     -0.01281      0.01275     -0.01661        -0.015349      0.015278     -0.019899
      0.00112     -0.01871     -0.00112         0.001345     -0.022414     -0.001345
     -0.01275      0.01281     -0.01661        -0.015278      0.015349     -0.019899
     -0.01275     -0.01661      0.01281        -0.015278     -0.019899      0.015349
     -0.02561     -0.01104     -0.01104        -0.030677     -0.013223     -0.013223
      0.01871     -0.00112     -0.00112         0.022414     -0.001345     -0.001345
     -0.05445     -0.03613      0.05445        -0.065222     -0.043277      0.065222
     -0.00011      0.00011     -0.00136        -0.000136      0.000136     -0.001629
     -0.00241      0.00241      0.00241        -0.002882      0.002882      0.002882
      0.00136      0.00011      0.00011         0.001629      0.000136      0.000136
     -0.05445      0.05445     -0.03613        -0.065222      0.065222     -0.043277
     -0.00011     -0.00136      0.00011        -0.000136     -0.001629      0.000136
      0.03613      0.05445      0.05445         0.043277      0.065222      0.065222
     -0.00028      0.00028      0.00028        -0.000335      0.000335      0.000335
     -0.00107      0.00473     -0.00647        -0.001282      0.005670     -0.007745
      0.00272      0.00706     -0.00786         0.003261      0.008457     -0.009418
     -0.00107     -0.00647      0.00473        -0.001282     -0.007745      0.005670
      0.00297     -0.00418     -0.00297         0.003563     -0.005002     -0.003563
      0.00744      0.00521      0.00521         0.008909      0.006235      0.006235
      0.00596     -0.04746     -0.00596         0.007141     -0.056851     -0.007141
      0.00495      0.01580      0.01580         0.005931      0.018921      0.018921
      0.00786      0.00706     -0.00272         0.009418      0.008457     -0.003261
     -0.00521     -0.00744      0.00521        -0.006235     -0.008909      0.006235
      0.00297     -0.00297     -0.00418         0.003563     -0.003563     -0.005002
     -0.00473      0.00107     -0.00647        -0.005670      0.001282     -0.007745
      0.00596     -0.00596     -0.04746         0.007141     -0.007141     -0.056851
     -0.01580     -0.00495      0.01580        -0.018921     -0.005931      0.018921
      0.00786     -0.00272      0.00706         0.009418     -0.003261      0.008457
      0.00647      0.00107      0.00473         0.007745      0.001282      0.005670
      0.00272     -0.00786      0.00706         0.003261     -0.009418      0.008457
      0.00647      0.00473      0.00107         0.007745      0.005670      0.001282
     -0.01580      0.01580     -0.00495        -0.018921      0.018921     -0.005931
     -0.00521      0.00521     -0.00744        -0.006235      0.006235     -0.008909
     -0.00473     -0.00647      0.00107        -0.005670     -0.007745      0.001282
      0.04746     -0.00596     -0.00596         0.056851     -0.007141     -0.007141
      0.00418     -0.00297     -0.00297         0.005002     -0.003563     -0.003563
     -0.00706     -0.00272     -0.00786        -0.008457     -0.003261     -0.009418
     -0.00706     -0.00786     -0.00272        -0.008457     -0.009418     -0.003261
 -----------------------------------------------------------------------------------
 CHAIN + TOTAL  (eV/Angst)
 ----------------------------------------------
     -0.00921      0.00460      0.00460
      0.00593      0.05332      0.05332
     -0.00460      0.00460      0.00921
     -0.00460      0.00921      0.00460
     -0.05332     -0.00593      0.05332
     -0.05332      0.05332     -0.00593
      0.02507     -0.02507     -0.02507
     -0.00851     -0.00769      0.03140
     -0.01279     -0.01708      0.01279
     -0.02213      0.02213      0.04532
     -0.00531      0.00531      0.00531
     -0.01421      0.01421     -0.01279
     -0.01279      0.01279     -0.01708
      0.00769      0.00851      0.03140
      0.01708      0.01279      0.01279
     -0.02213      0.04532      0.02213
      0.00769      0.03140      0.00851
     -0.00851      0.03140     -0.00769
     -0.01421     -0.01279      0.01421
     -0.03140      0.00851     -0.00769
     -0.03140     -0.00769      0.00851
     -0.04532      0.02213      0.02213
      0.01279      0.01421      0.01421
     -0.02726      0.02157      0.02726
      0.00040     -0.00040      0.00667
     -0.08210      0.08210      0.08210
     -0.00667     -0.00040     -0.00040
     -0.02726      0.02726      0.02157
      0.00040      0.00667     -0.00040
     -0.02157      0.02726      0.02726
      0.00606     -0.00606     -0.00606
     -0.02118      0.01069     -0.01459
     -0.01937      0.03102      0.00479
     -0.02118     -0.01459      0.01069
      0.00066      0.03702     -0.00066
     -0.00750      0.04067      0.04067
      0.02392     -0.00406     -0.02392
      0.02365      0.04835      0.04835
     -0.00479      0.03102      0.01937
     -0.04067      0.00750      0.04067
      0.00066     -0.00066      0.03702
     -0.01069      0.02118     -0.01459
      0.02392     -0.02392     -0.00406
     -0.04835     -0.02365      0.04835
     -0.00479      0.01937      0.03102
      0.01459      0.02118      0.01069
     -0.01937      0.00479      0.03102
      0.01459      0.01069      0.02118
     -0.04835      0.04835     -0.02365
     -0.04067      0.04067      0.00750
     -0.01069     -0.01459      0.02118
      0.00406     -0.02392     -0.02392
     -0.03702     -0.00066     -0.00066
     -0.03102      0.01937      0.00479
     -0.03102      0.00479      0.01937
 ----------------------------------------------
 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   46.3987: real time   46.5895
    FEWALD:  cpu time    0.0014: real time    0.0014

 real space projection operators:
  total allocation   :      16197.38 KBytes
  max/ min on nodes  :       1381.31       1317.09

    ORTHCH:  cpu time    1.9113: real time    1.9244
     LOOP+:  cpu time  351.6535: real time  353.7185


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


    POTLOK:  cpu time    0.3382: real time    0.3416
    SETDIJ:  cpu time    0.0272: real time    0.0273
     EDDAV:  cpu time   25.9071: real time   26.0644
 BZINTS: Fermi energy:  6.991145;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.531774
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6871: real time    0.6904
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   26.9689: real time   27.1330

 eigenvalue-minimisations  :  7712
 total energy-change (2. order) : 0.4767012E-01  (-0.1472503E+00)
 number of electron     453.0000004 magnetization       0.1545995
 augmentation part      131.9921686 magnetization       0.1096914

 Broyden mixing:
  rms(total) = 0.68506E-01    rms(broyden)= 0.68145E-01
  rms(prec ) = 0.72727E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.86286230
  -Hartree energ DENC   =    -22811.21645597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.44857185
  PAW double counting   =     63356.91423361   -66200.74702969
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.45465241
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.91221285 eV

  energy without entropy =     -299.91221285  energy(sigma->0) =     -299.91221285


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




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


    POTLOK:  cpu time    0.2934: real time    0.2954
    SETDIJ:  cpu time    0.0287: real time    0.0289
     EDDAV:  cpu time   19.6769: real time   19.7958
 BZINTS: Fermi energy:  6.989544;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.531738
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6879: real time    0.6910
    MIXING:  cpu time    0.0058: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time   20.6959: real time   20.8200

 eigenvalue-minimisations  :  5488
 total energy-change (2. order) :-0.5647829E-01  (-0.5821158E-01)
 number of electron     453.0000004 magnetization       0.1552634
 augmentation part      132.0079036 magnetization       0.1077693

 Broyden mixing:
  rms(total) = 0.44711E-01    rms(broyden)= 0.44680E-01
  rms(prec ) = 0.55614E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6492
  0.6492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.86286230
  -Hartree energ DENC   =    -22810.83491118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.43893878
  PAW double counting   =     63366.94116204   -66210.70860021
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.94840033
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.96869114 eV

  energy without entropy =     -299.96869114  energy(sigma->0) =     -299.96869114


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




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


    POTLOK:  cpu time    0.2994: real time    0.3017
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time   22.3292: real time   22.4663
 BZINTS: Fermi energy:  6.991804;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.530537
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6946: real time    0.6980
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time   23.3594: real time   23.5024

 eigenvalue-minimisations  :  6448
 total energy-change (2. order) :-0.5002943E-02  (-0.4356877E-02)
 number of electron     453.0000004 magnetization       0.1538869
 augmentation part      131.9879503 magnetization       0.1170590

 Broyden mixing:
  rms(total) = 0.98394E-01    rms(broyden)= 0.98336E-01
  rms(prec ) = 0.14142E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4393
  0.7078  0.1708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.86286230
  -Hartree energ DENC   =    -22811.40614233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45612628
  PAW double counting   =     63364.84655160   -66208.72909550
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.28425389
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97369408 eV

  energy without entropy =     -299.97369408  energy(sigma->0) =     -299.97369408


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




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


    POTLOK:  cpu time    0.3122: real time    0.3142
    SETDIJ:  cpu time    0.0269: real time    0.0270
     EDDAV:  cpu time   21.3171: real time   21.4456
 BZINTS: Fermi energy:  6.991438;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.531991
       DOS:  cpu time    0.0033: real time    0.0033
    CHARGE:  cpu time    0.6890: real time    0.6924
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time   22.3559: real time   22.4899

 eigenvalue-minimisations  :  6112
 total energy-change (2. order) : 0.4076428E-02  (-0.2439683E-02)
 number of electron     453.0000004 magnetization       0.1529565
 augmentation part      131.9872454 magnetization       0.1077714

 Broyden mixing:
  rms(total) = 0.28092E-01    rms(broyden)= 0.27973E-01
  rms(prec ) = 0.34227E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5343
  0.7359  0.7359  0.1312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.86286230
  -Hartree energ DENC   =    -22811.34928136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45473288
  PAW double counting   =     63363.74246105   -66207.62179432
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.33885565
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.96961765 eV

  energy without entropy =     -299.96961765  energy(sigma->0) =     -299.96961765


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




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


    POTLOK:  cpu time    0.3111: real time    0.3131
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   21.2962: real time   21.4240
 BZINTS: Fermi energy:  6.989531;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532525
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6990: real time    0.7025
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time   22.3439: real time   22.4774

 eigenvalue-minimisations  :  6104
 total energy-change (2. order) :-0.7971633E-03  (-0.3683928E-03)
 number of electron     453.0000004 magnetization       0.1517436
 augmentation part      132.0073735 magnetization       0.1072735

 Broyden mixing:
  rms(total) = 0.35948E-01    rms(broyden)= 0.35934E-01
  rms(prec ) = 0.49074E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5464
  0.9330  0.9330  0.1320  0.1877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.86286230
  -Hartree energ DENC   =    -22810.79390866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.43889162
  PAW double counting   =     63361.49867185   -66205.27659057
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.98059883
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97041482 eV

  energy without entropy =     -299.97041482  energy(sigma->0) =     -299.97041482


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




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


    POTLOK:  cpu time    0.2941: real time    0.2962
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time   21.7201: real time   21.8507
 BZINTS: Fermi energy:  6.989134;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532081
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6869: real time    0.6905
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time   22.7382: real time   22.8746

 eigenvalue-minimisations  :  6256
 total energy-change (2. order) : 0.6654592E-03  (-0.2072677E-03)
 number of electron     453.0000004 magnetization       0.1499705
 augmentation part      132.0148903 magnetization       0.1067048

 Broyden mixing:
  rms(total) = 0.15112E-01    rms(broyden)= 0.15095E-01
  rms(prec ) = 0.17368E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7105
  1.3206  1.3206  0.6121  0.1697  0.1297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.86286230
  -Hartree energ DENC   =    -22810.61959774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.43375223
  PAW double counting   =     63359.20946352   -66202.94823052
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.18825661
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.96974936 eV

  energy without entropy =     -299.96974936  energy(sigma->0) =     -299.96974936


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




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


    POTLOK:  cpu time    0.2968: real time    0.2988
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time   22.5021: real time   22.6324
 BZINTS: Fermi energy:  6.992673;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.533466
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.7132: real time    0.7171
    MIXING:  cpu time    0.0084: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time   23.5498: real time   23.6864

 eigenvalue-minimisations  :  6576
 total energy-change (2. order) :-0.9521725E-03  (-0.6942418E-04)
 number of electron     453.0000004 magnetization       0.1478866
 augmentation part      131.9767260 magnetization       0.1057885

 Broyden mixing:
  rms(total) = 0.14138E-01    rms(broyden)= 0.14130E-01
  rms(prec ) = 0.18965E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7213
  1.5094  1.5094  0.7237  0.2888  0.1300  0.1666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.86286230
  -Hartree energ DENC   =    -22811.65121019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.46261233
  PAW double counting   =     63358.78917149   -66202.70301251
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.01138240
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97070153 eV

  energy without entropy =     -299.97070153  energy(sigma->0) =     -299.97070153


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




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


    POTLOK:  cpu time    0.3196: real time    0.3218
    SETDIJ:  cpu time    0.0278: real time    0.0280
     EDDAV:  cpu time   21.2924: real time   21.4231
 BZINTS: Fermi energy:  6.991789;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532155
       DOS:  cpu time    0.0030: real time    0.0031
    CHARGE:  cpu time    0.7054: real time    0.7094
    MIXING:  cpu time    0.0091: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time   22.3573: real time   22.4943

 eigenvalue-minimisations  :  6112
 total energy-change (2. order) : 0.9504285E-03  (-0.7671377E-04)
 number of electron     453.0000004 magnetization       0.1464607
 augmentation part      131.9808220 magnetization       0.1041761

 Broyden mixing:
  rms(total) = 0.12709E-01    rms(broyden)= 0.12699E-01
  rms(prec ) = 0.18123E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7285
  2.1407  1.1782  0.8496  0.4530  0.1299  0.1832  0.1650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.86286230
  -Hartree energ DENC   =    -22811.49603924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45779753
  PAW double counting   =     63357.27321610   -66201.15797110
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.18987415
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.96975110 eV

  energy without entropy =     -299.96975110  energy(sigma->0) =     -299.96975110


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




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


    POTLOK:  cpu time    0.3190: real time    0.3221
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   20.9741: real time   21.1162
 BZINTS: Fermi energy:  6.990479;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.533004
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6997: real time    0.7037
    MIXING:  cpu time    0.0089: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time   22.0321: real time   22.1815

 eigenvalue-minimisations  :  6080
 total energy-change (2. order) :-0.6560673E-03  (-0.3333512E-04)
 number of electron     453.0000004 magnetization       0.1452143
 augmentation part      131.9995053 magnetization       0.1038006

 Broyden mixing:
  rms(total) = 0.34697E-02    rms(broyden)= 0.34556E-02
  rms(prec ) = 0.42088E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7574
  2.4924  1.0430  1.0430  0.6784  0.3355  0.1300  0.1763  0.1606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.86286230
  -Hartree energ DENC   =    -22810.99385710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.44349518
  PAW double counting   =     63355.49959475   -66199.29433672
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.76842303
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97040717 eV

  energy without entropy =     -299.97040717  energy(sigma->0) =     -299.97040717


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




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


    POTLOK:  cpu time    0.3170: real time    0.3193
    SETDIJ:  cpu time    0.0271: real time    0.0272
     EDDAV:  cpu time   15.9859: real time   16.0824
 BZINTS: Fermi energy:  6.990824;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532979
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6886: real time    0.6916
    MIXING:  cpu time    0.0090: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time   17.0308: real time   17.1328

 eigenvalue-minimisations  :  4528
 total energy-change (2. order) : 0.4678394E-04  (-0.3990045E-05)
 number of electron     453.0000004 magnetization       0.1433943
 augmentation part      131.9961218 magnetization       0.1022179

 Broyden mixing:
  rms(total) = 0.21781E-02    rms(broyden)= 0.21761E-02
  rms(prec ) = 0.23158E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8819
  2.8790  1.3700  1.3700  0.8753  0.6469  0.3305  0.1300  0.1751  0.1605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.86286230
  -Hartree energ DENC   =    -22811.11668896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.44726541
  PAW double counting   =     63354.73119542   -66198.54541183
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.62984018
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97036038 eV

  energy without entropy =     -299.97036038  energy(sigma->0) =     -299.97036038


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2924: real time    0.2945
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time   11.9167: real time   11.9943
 BZINTS: Fermi energy:  6.990901;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.533057
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6888: real time    0.6930
    MIXING:  cpu time    0.0090: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time   12.9368: real time   13.0208

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.6123235E-04  (-0.3069329E-05)
 number of electron     453.0000004 magnetization       0.1427689
 augmentation part      131.9957355 magnetization       0.1020401

 Broyden mixing:
  rms(total) = 0.23160E-02    rms(broyden)= 0.23125E-02
  rms(prec ) = 0.27831E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8609
  2.9928  1.4829  1.4829  0.8808  0.6666  0.1300  0.1605  0.1754  0.3243  0.3130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.86286230
  -Hartree energ DENC   =    -22811.13115674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.44778958
  PAW double counting   =     63354.40320002   -66198.22228004
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.61109421
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97042162 eV

  energy without entropy =     -299.97042162  energy(sigma->0) =     -299.97042162


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2967: real time    0.2986
    SETDIJ:  cpu time    0.0267: real time    0.0269
     EDDAV:  cpu time   10.5142: real time   10.5834
 BZINTS: Fermi energy:  6.990855;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.533017
       DOS:  cpu time    0.0031: real time    0.0032
    CHARGE:  cpu time    0.6824: real time    0.6869
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time   11.5316: real time   11.6076

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.4147851E-04  (-0.1260364E-05)
 number of electron     453.0000004 magnetization       0.1421998
 augmentation part      131.9956669 magnetization       0.1015425

 Broyden mixing:
  rms(total) = 0.18461E-02    rms(broyden)= 0.18448E-02
  rms(prec ) = 0.23449E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8530
  3.1697  1.5483  1.5483  0.8704  0.6843  0.3834  0.3834  0.3292  0.1300  0.1605
  0.1752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.86286230
  -Hartree energ DENC   =    -22811.13183719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.44783757
  PAW double counting   =     63354.36009574   -66198.18056680
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.60902921
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97038014 eV

  energy without entropy =     -299.97038014  energy(sigma->0) =     -299.97038014


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2969: real time    0.2990
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    9.9081: real time    9.9742
 BZINTS: Fermi energy:  6.990904;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.533093
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6737: real time    0.6776
    MIXING:  cpu time    0.0095: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time   10.9177: real time   10.9900

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) :-0.7331366E-04  (-0.7553903E-06)
 number of electron     453.0000004 magnetization       0.1413304
 augmentation part      131.9956992 magnetization       0.1007902

 Broyden mixing:
  rms(total) = 0.14005E-02    rms(broyden)= 0.13995E-02
  rms(prec ) = 0.17947E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9066
  3.5958  1.9739  1.1837  0.9018  0.9018  0.7243  0.6246  0.3306  0.1300  0.1605
  0.1749  0.1772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.86286230
  -Hartree energ DENC   =    -22811.12879045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.44776752
  PAW double counting   =     63354.35752294   -66198.17868355
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.61138968
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97045345 eV

  energy without entropy =     -299.97045345  energy(sigma->0) =     -299.97045345


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2869: real time    0.2887
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    9.3947: real time    9.4538
 BZINTS: Fermi energy:  6.990872;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.533133
       DOS:  cpu time    0.0031: real time    0.0032
    CHARGE:  cpu time    0.6682: real time    0.6719
    MIXING:  cpu time    0.0088: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time   10.3877: real time   10.4524

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.3049186E-04  (-0.6770011E-06)
 number of electron     453.0000004 magnetization       0.1400382
 augmentation part      131.9960308 magnetization       0.0996916

 Broyden mixing:
  rms(total) = 0.87439E-03    rms(broyden)= 0.87266E-03
  rms(prec ) = 0.92235E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0196
  4.2949  2.2355  1.3957  1.3957  1.0204  0.6901  0.6901  0.5608  0.3304  0.1300
  0.1605  0.1748  0.1765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.86286230
  -Hartree energ DENC   =    -22811.11787251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.44743526
  PAW double counting   =     63354.43603499   -66198.25679007
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.62241138
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97048394 eV

  energy without entropy =     -299.97048394  energy(sigma->0) =     -299.97048394


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




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2747: real time    0.2765
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    9.1156: real time    9.1718
 BZINTS: Fermi energy:  6.990886;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.533195
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6589: real time    0.6626
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time   10.0868: real time   10.1486

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.5049062E-04  (-0.1040569E-05)
 number of electron     453.0000004 magnetization       0.1388185
 augmentation part      131.9959867 magnetization       0.0988023

 Broyden mixing:
  rms(total) = 0.48836E-03    rms(broyden)= 0.48224E-03
  rms(prec ) = 0.49987E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1118
  5.4903  2.2880  1.5227  1.5227  1.0121  0.8023  0.8023  0.6083  0.5442  0.3305
  0.1300  0.1605  0.1748  0.1766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.86286230
  -Hartree energ DENC   =    -22811.11508918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.44733319
  PAW double counting   =     63354.55991083   -66198.38261632
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.62319271
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97053443 eV

  energy without entropy =     -299.97053443  energy(sigma->0) =     -299.97053443


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




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time    0.2647: real time    0.2663
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    8.9912: real time    9.0465
 BZINTS: Fermi energy:  6.990897;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.533241
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6611: real time    0.6645
    MIXING:  cpu time    0.0096: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time    9.9552: real time   10.0159

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) :-0.3511352E-04  (-0.8854892E-06)
 number of electron     453.0000004 magnetization       0.1386582
 augmentation part      131.9958727 magnetization       0.0989040

 Broyden mixing:
  rms(total) = 0.31147E-03    rms(broyden)= 0.30218E-03
  rms(prec ) = 0.34259E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0989
  5.4008  2.3003  1.5031  1.5031  0.9675  0.9675  1.0074  0.6292  0.6157  0.6157
  0.3305  0.1300  0.1605  0.1748  0.1766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.86286230
  -Hartree energ DENC   =    -22811.11421033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.44726942
  PAW double counting   =     63354.64021277   -66198.46434625
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.62261493
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97056955 eV

  energy without entropy =     -299.97056955  energy(sigma->0) =     -299.97056955


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




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time    0.2641: real time    0.2656
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    8.9081: real time    8.9622
 BZINTS: Fermi energy:  6.990885;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.533239
       DOS:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    9.2011: real time    9.2569

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) : 0.5729889E-06  (-0.1774423E-06)
 number of electron     453.0000004 magnetization       0.1386582
 augmentation part      131.9958727 magnetization       0.0989040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29620.86286230
  -Hartree energ DENC   =    -22811.11173023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.44716633
  PAW double counting   =     63354.61960826   -66198.44249073
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.62624237
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97056898 eV

  energy without entropy =     -299.97056898  energy(sigma->0) =     -299.97056898


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




 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 -74.4701       2 -74.3404       3 -74.4701       4 -74.4701       5 -74.3404
       6 -74.3404       7 -74.5195       8 -66.5856       9 -66.5637      10 -66.5660
      11 -66.5557      12 -66.5505      13 -66.5637      14 -66.5856      15 -66.5637
      16 -66.5660      17 -66.5856      18 -66.5856      19 -66.5505      20 -66.5856
      21 -66.5856      22 -66.5660      23 -66.5505      24 -85.5357      25 -85.6134
      26 -85.3146      27 -85.6134      28 -85.5357      29 -85.6134      30 -85.5357
      31 -85.0820      32 -85.4049      33 -85.6084      34 -85.4049      35 -85.5830
      36 -85.5239      37 -85.1151      38 -85.4128      39 -85.6084      40 -85.5239
      41 -85.5830      42 -85.4049      43 -85.1151      44 -85.4128      45 -85.6084
      46 -85.4049      47 -85.6084      48 -85.4049      49 -85.4128      50 -85.5239
      51 -85.4049      52 -85.1151      53 -85.5830      54 -85.6084      55 -85.6084
 
 
 
 E-fermi :   6.9909     XC(G=0): -10.6670     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6502      1.00000
      2     -51.6493      1.00000
      3     -51.6493      1.00000
      4     -51.6482      1.00000
      5     -51.6482      1.00000
      6     -51.6475      1.00000
      7     -51.6185      1.00000
      8     -51.6157      1.00000
      9     -51.6157      1.00000
     10     -51.6151      1.00000
     11     -51.6142      1.00000
     12     -51.6142      1.00000
     13     -51.6097      1.00000
     14     -51.6087      1.00000
     15     -51.6087      1.00000
     16     -51.6070      1.00000
     17     -51.6070      1.00000
     18     -51.6069      1.00000
     19     -51.6058      1.00000
     20     -51.6058      1.00000
     21     -51.6052      1.00000
     22     -51.6045      1.00000
     23     -51.6045      1.00000
     24     -51.6042      1.00000
     25     -51.6042      1.00000
     26     -51.6038      1.00000
     27     -51.6032      1.00000
     28     -51.6002      1.00000
     29     -51.6002      1.00000
     30     -51.5988      1.00000
     31     -51.5944      1.00000
     32     -51.5944      1.00000
     33     -51.5944      1.00000
     34     -51.5714      1.00000
     35     -51.5709      1.00000
     36     -51.5709      1.00000
     37     -51.5700      1.00000
     38     -51.5700      1.00000
     39     -51.5697      1.00000
     40     -51.5680      1.00000
     41     -51.5648      1.00000
     42     -51.5648      1.00000
     43     -51.5621      1.00000
     44     -51.5615      1.00000
     45     -51.5615      1.00000
     46     -51.5460      1.00000
     47     -51.5460      1.00000
     48     -51.5460      1.00000
     49      -8.7791      1.00000
     50      -7.9398      1.00000
     51      -7.9195      1.00000
     52      -7.9195      1.00000
     53      -7.8838      1.00000
     54      -7.8838      1.00000
     55      -7.7897      1.00000
     56      -7.1828      1.00000
     57      -6.9624      1.00000
     58      -6.9624      1.00000
     59      -6.8686      1.00000
     60      -6.8416      1.00000
     61      -6.8416      1.00000
     62      -6.7719      1.00000
     63      -6.7719      1.00000
     64      -6.7610      1.00000
     65      -6.7286      1.00000
     66      -6.7286      1.00000
     67      -6.6172      1.00000
     68      -6.4895      1.00000
     69      -6.4895      1.00000
     70      -6.4382      1.00000
     71      -6.3356      1.00000
     72      -6.3356      1.00000
     73      -6.1991      1.00000
     74      -6.1991      1.00000
     75      -6.1776      1.00000
     76      -6.1565      1.00000
     77      -6.0586      1.00000
     78      -5.8482      1.00000
     79      -5.8482      1.00000
     80      -5.8107      1.00000
     81      -1.5964      1.00000
     82      -0.7975      1.00000
     83      -0.2698      1.00000
     84      -0.2423      1.00000
     85      -0.2423      1.00000
     86      -0.0041      1.00000
     87      -0.0041      1.00000
     88       0.0994      1.00000
     89       0.1596      1.00000
     90       0.1596      1.00000
     91       0.4314      1.00000
     92       0.4314      1.00000
     93       0.4693      1.00000
     94       0.5620      1.00000
     95       0.5620      1.00000
     96       0.6204      1.00000
     97       0.9887      1.00000
     98       0.9887      1.00000
     99       1.0511      1.00000
    100       1.0511      1.00000
    101       1.0512      1.00000
    102       1.1424      1.00000
    103       1.1783      1.00000
    104       1.1783      1.00000
    105       1.4298      1.00000
    106       1.7713      1.00000
    107       1.7713      1.00000
    108       1.7934      1.00000
    109       1.8526      1.00000
    110       1.8526      1.00000
    111       1.8637      1.00000
    112       1.9195      1.00000
    113       1.9195      1.00000
    114       1.9533      1.00000
    115       1.9555      1.00000
    116       1.9555      1.00000
    117       1.9555      1.00000
    118       1.9835      1.00000
    119       1.9835      1.00000
    120       2.0394      1.00000
    121       2.0639      1.00000
    122       2.0639      1.00000
    123       2.0786      1.00000
    124       2.0936      1.00000
    125       2.0936      1.00000
    126       2.1534      1.00000
    127       2.2414      1.00000
    128       2.2677      1.00000
    129       2.2677      1.00000
    130       2.3617      1.00000
    131       2.3617      1.00000
    132       2.4927      1.00000
    133       2.4927      1.00000
    134       2.5171      1.00000
    135       2.5171      1.00000
    136       2.5827      1.00000
    137       2.8675      1.00000
    138       2.8999      1.00000
    139       2.8999      1.00000
    140       2.9249      1.00000
    141       2.9635      1.00000
    142       2.9635      1.00000
    143       2.9985      1.00000
    144       3.0080      1.00000
    145       3.0239      1.00000
    146       3.0239      1.00000
    147       3.0391      1.00000
    148       3.0391      1.00000
    149       3.0760      1.00000
    150       3.0760      1.00000
    151       3.0927      1.00000
    152       3.2184      1.00000
    153       3.2433      1.00000
    154       3.2433      1.00000
    155       3.4888      1.00000
    156       3.4888      1.00000
    157       3.5634      1.00000
    158       3.6381      1.00000
    159       3.8963      1.00000
    160       3.9508      1.00000
    161       3.9508      1.00000
    162       4.0831      1.00000
    163       4.0831      1.00000
    164       4.1351      1.00000
    165       4.1918      1.00000
    166       4.2260      1.00000
    167       4.2260      1.00000
    168       4.4539      1.00000
    169       4.4539      1.00000
    170       4.4560      1.00000
    171       4.7199      1.00000
    172       4.7347      1.00000
    173       4.7347      1.00000
    174       4.7847      1.00000
    175       4.7847      1.00000
    176       4.7978      1.00000
    177       5.1114      1.00000
    178       5.1114      1.00000
    179       5.1618      1.00000
    180       5.1631      1.00000
    181       5.1631      1.00000
    182       5.3152      1.00000
    183       5.3152      1.00000
    184       5.3176      1.00000
    185       5.3649      1.00000
    186       5.5722      1.00000
    187       5.5905      1.00000
    188       5.5905      1.00000
    189       5.6164      1.00000
    190       5.6164      1.00000
    191       5.6249      1.00000
    192       5.6316      1.00000
    193       5.6481      1.00000
    194       5.6481      1.00000
    195       5.6525      1.00000
    196       5.6567      1.00000
    197       5.6567      1.00000
    198       5.6594      1.00000
    199       5.6708      1.00000
    200       5.6708      1.00000
    201       5.6898      1.00000
    202       5.6979      1.00000
    203       5.6979      1.00000
    204       5.7429      1.00000
    205       5.7429      1.00000
    206       5.7769      1.00000
    207       5.7866      1.00000
    208       5.7866      1.00000
    209       5.7866      1.00000
    210       5.8826      1.00000
    211       5.8998      1.00000
    212       5.8998      1.00000
    213       6.0036      1.00000
    214       6.0036      1.00000
    215       6.0508      1.00000
    216       6.1458      1.00000
    217       6.1458      1.00000
    218       6.1624      1.00000
    219       6.2567      1.00000
    220       6.2771      1.00000
    221       6.2771      1.00000
    222       6.3677      1.00000
    223       6.3677      1.00000
    224       6.3776      1.00000
    225       6.5507      1.17060
    226       6.5650      1.21334
    227       6.5650      1.21673
    228       6.6140      1.20607
    229       6.6140      0.90062
    230       6.6302      0.83210
    231       6.7311      0.51635
    232       6.7311      0.42143
    233       6.7819      0.26234
    234       6.9537      0.00876
    235       6.9537      0.00813
    236       6.9854      0.00015
    237       7.9718      0.00000
    238       7.9783      0.00000
    239       7.9783      0.00000
    240       8.0009      0.00000
    241       8.0009      0.00000
    242       8.0435      0.00000
    243       8.0745      0.00000
    244       8.1074      0.00000
    245       8.1086      0.00000
    246       8.1086      0.00000
    247       8.1575      0.00000
    248       8.1575      0.00000
    249       8.2164      0.00000
    250       8.2164      0.00000
    251       8.2323      0.00000
    252       8.4220      0.00000
    253       8.4220      0.00000
    254       8.4534      0.00000
    255       8.4534      0.00000
    256       8.4874      0.00000
    257       8.8752      0.00000
    258       8.9287      0.00000
    259       9.1642      0.00000
    260       9.1642      0.00000
    261       9.7739      0.00000
    262      10.7728      0.00000
    263      10.9029      0.00000
    264      10.9029      0.00000
    265      11.0186      0.00000
    266      11.0186      0.00000
    267      11.0637      0.00000
    268      11.2637      0.00000
    269      11.2637      0.00000
    270      11.3355      0.00000
    271      11.3643      0.00000
    272      11.3643      0.00000
    273      11.7212      0.00000
    274      11.7212      0.00000
    275      11.7443      0.00000
    276      12.0079      0.00000
    277      12.0499      0.00000
    278      12.0499      0.00000
    279      12.1247      0.00000
    280      12.3934      0.00000
    281      12.4443      0.00000
    282      12.4443      0.00000
    283      12.4983      0.00000
    284      12.6930      0.00000
    285      12.6930      0.00000
    286      12.7071      0.00000
    287      12.8006      0.00000
    288      12.8006      0.00000
    289      12.9130      0.00000
    290      12.9977      0.00000
    291      12.9977      0.00000
    292      13.0180      0.00000
    293      13.0180      0.00000
    294      13.0528      0.00000
    295      13.0678      0.00000
    296      13.0678      0.00000
    297      13.0679      0.00000
    298      13.1254      0.00000
    299      13.1254      0.00000
    300      13.3086      0.00000
    301      13.3086      0.00000
    302      13.3678      0.00000
    303      13.5085      0.00000
    304      13.5085      0.00000
    305      13.6722      0.00000
    306      13.7186      0.00000
    307      13.7663      0.00000
    308      13.7663      0.00000
    309      13.9214      0.00000
    310      13.9214      0.00000
    311      14.7068      0.00000
    312      14.7068      0.00000
    313      14.8017      0.00000
    314      14.8367      0.00000
    315      14.8617      0.00000
    316      14.8617      0.00000
    317      14.8842      0.00000
    318      14.9407      0.00000
    319      14.9407      0.00000
    320      15.0302      0.00000
    321      15.2881      0.00000
    322      15.2963      0.00000
    323      15.2965      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6501      1.00000
      2     -51.6494      1.00000
      3     -51.6493      1.00000
      4     -51.6482      1.00000
      5     -51.6482      1.00000
      6     -51.6475      1.00000
      7     -51.6185      1.00000
      8     -51.6157      1.00000
      9     -51.6157      1.00000
     10     -51.6151      1.00000
     11     -51.6142      1.00000
     12     -51.6142      1.00000
     13     -51.6097      1.00000
     14     -51.6086      1.00000
     15     -51.6086      1.00000
     16     -51.6071      1.00000
     17     -51.6070      1.00000
     18     -51.6069      1.00000
     19     -51.6060      1.00000
     20     -51.6056      1.00000
     21     -51.6049      1.00000
     22     -51.6047      1.00000
     23     -51.6044      1.00000
     24     -51.6042      1.00000
     25     -51.6042      1.00000
     26     -51.6040      1.00000
     27     -51.6032      1.00000
     28     -51.6002      1.00000
     29     -51.6002      1.00000
     30     -51.5988      1.00000
     31     -51.5944      1.00000
     32     -51.5944      1.00000
     33     -51.5944      1.00000
     34     -51.5713      1.00000
     35     -51.5710      1.00000
     36     -51.5709      1.00000
     37     -51.5702      1.00000
     38     -51.5700      1.00000
     39     -51.5697      1.00000
     40     -51.5679      1.00000
     41     -51.5648      1.00000
     42     -51.5648      1.00000
     43     -51.5621      1.00000
     44     -51.5615      1.00000
     45     -51.5615      1.00000
     46     -51.5460      1.00000
     47     -51.5460      1.00000
     48     -51.5460      1.00000
     49      -8.5552      1.00000
     50      -8.5047      1.00000
     51      -7.9025      1.00000
     52      -7.8916      1.00000
     53      -7.8444      1.00000
     54      -7.8058      1.00000
     55      -7.3675      1.00000
     56      -7.2824      1.00000
     57      -7.1841      1.00000
     58      -7.0734      1.00000
     59      -7.0694      1.00000
     60      -6.9640      1.00000
     61      -6.7323      1.00000
     62      -6.7223      1.00000
     63      -6.6913      1.00000
     64      -6.6411      1.00000
     65      -6.6171      1.00000
     66      -6.6079      1.00000
     67      -6.5667      1.00000
     68      -6.4634      1.00000
     69      -6.4482      1.00000
     70      -6.3725      1.00000
     71      -6.3410      1.00000
     72      -6.3309      1.00000
     73      -6.2916      1.00000
     74      -6.2903      1.00000
     75      -6.2531      1.00000
     76      -6.1433      1.00000
     77      -5.9485      1.00000
     78      -5.9180      1.00000
     79      -5.8697      1.00000
     80      -5.8488      1.00000
     81      -1.0703      1.00000
     82      -0.9961      1.00000
     83      -0.5418      1.00000
     84      -0.4115      1.00000
     85       0.0007      1.00000
     86       0.0894      1.00000
     87       0.1219      1.00000
     88       0.1737      1.00000
     89       0.1956      1.00000
     90       0.2058      1.00000
     91       0.2510      1.00000
     92       0.2548      1.00000
     93       0.3162      1.00000
     94       0.3181      1.00000
     95       0.5039      1.00000
     96       0.5381      1.00000
     97       0.5709      1.00000
     98       0.9675      1.00000
     99       1.1165      1.00000
    100       1.1782      1.00000
    101       1.2502      1.00000
    102       1.2528      1.00000
    103       1.3270      1.00000
    104       1.3700      1.00000
    105       1.3884      1.00000
    106       1.4740      1.00000
    107       1.4854      1.00000
    108       1.4914      1.00000
    109       1.5293      1.00000
    110       1.5388      1.00000
    111       1.7534      1.00000
    112       1.7955      1.00000
    113       1.8006      1.00000
    114       1.8096      1.00000
    115       1.8177      1.00000
    116       1.8579      1.00000
    117       1.8762      1.00000
    118       1.9012      1.00000
    119       1.9046      1.00000
    120       2.1323      1.00000
    121       2.2819      1.00000
    122       2.3205      1.00000
    123       2.3419      1.00000
    124       2.3490      1.00000
    125       2.3867      1.00000
    126       2.4268      1.00000
    127       2.4274      1.00000
    128       2.4691      1.00000
    129       2.5626      1.00000
    130       2.5828      1.00000
    131       2.5839      1.00000
    132       2.6093      1.00000
    133       2.6154      1.00000
    134       2.6168      1.00000
    135       2.6554      1.00000
    136       2.6666      1.00000
    137       2.6676      1.00000
    138       2.7389      1.00000
    139       2.8341      1.00000
    140       2.8443      1.00000
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    142       2.9649      1.00000
    143       2.9935      1.00000
    144       3.0160      1.00000
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    146       3.0977      1.00000
    147       3.1066      1.00000
    148       3.1406      1.00000
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    150       3.1936      1.00000
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    152       3.2534      1.00000
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    156       3.4679      1.00000
    157       3.5539      1.00000
    158       3.7447      1.00000
    159       3.8859      1.00000
    160       3.9065      1.00000
    161       3.9284      1.00000
    162       4.0132      1.00000
    163       4.0405      1.00000
    164       4.0455      1.00000
    165       4.1234      1.00000
    166       4.1433      1.00000
    167       4.1464      1.00000
    168       4.1585      1.00000
    169       4.2751      1.00000
    170       4.2770      1.00000
    171       4.3032      1.00000
    172       4.3533      1.00000
    173       4.7689      1.00000
    174       4.7718      1.00000
    175       4.8925      1.00000
    176       4.9202      1.00000
    177       5.1019      1.00000
    178       5.1171      1.00000
    179       5.2742      1.00000
    180       5.3319      1.00000
    181       5.3352      1.00000
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    183       5.3636      1.00000
    184       5.3984      1.00000
    185       5.4421      1.00000
    186       5.4528      1.00000
    187       5.4608      1.00000
    188       5.5212      1.00000
    189       5.5260      1.00000
    190       5.5333      1.00000
    191       5.5894      1.00000
    192       5.5940      1.00000
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    194       5.5984      1.00000
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    198       5.6552      1.00000
    199       5.6589      1.00000
    200       5.6703      1.00000
    201       5.6772      1.00000
    202       5.6837      1.00000
    203       5.6891      1.00000
    204       5.7184      1.00000
    205       5.7296      1.00000
    206       5.7507      1.00000
    207       5.7517      1.00000
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    211       5.8411      1.00000
    212       5.9263      1.00000
    213       5.9637      1.00000
    214       5.9809      1.00000
    215       5.9922      1.00000
    216       6.0870      1.00000
    217       6.1228      1.00000
    218       6.1373      1.00000
    219       6.1751      1.00000
    220       6.1994      1.00000
    221       6.2501      1.00000
    222       6.2861      1.00000
    223       6.3369      1.00000
    224       6.3793      1.00000
    225       6.7430      1.05620
    226       6.8001      0.92819
    227       6.8043      0.91563
    228       6.9198      0.55434
    229       7.1552      0.04961
    230       7.1668      0.04048
    231       7.1673      0.02531
    232       7.2258      0.01045
    233       7.2817     -0.00041
    234       7.3283     -0.00045
    235       7.3462     -0.00047
    236       7.3555     -0.00001
    237       7.4688      0.00000
    238       7.4846      0.00000
    239       7.5493      0.00000
    240       7.5898      0.00000
    241       7.6326      0.00000
    242       7.6436      0.00000
    243       7.6667      0.00000
    244       7.7309      0.00000
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    250       8.0862      0.00000
    251       8.1629      0.00000
    252       8.2161      0.00000
    253       8.2342      0.00000
    254       8.2551      0.00000
    255       8.3339      0.00000
    256       8.4214      0.00000
    257       9.5424      0.00000
    258       9.7650      0.00000
    259       9.9637      0.00000
    260      10.0515      0.00000
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    262      10.2470      0.00000
    263      10.3275      0.00000
    264      10.4309      0.00000
    265      10.4547      0.00000
    266      10.6730      0.00000
    267      11.1301      0.00000
    268      11.2025      0.00000
    269      11.2883      0.00000
    270      11.2885      0.00000
    271      11.5127      0.00000
    272      11.5508      0.00000
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    274      11.6613      0.00000
    275      11.7709      0.00000
    276      11.8936      0.00000
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    278      12.0915      0.00000
    279      12.1529      0.00000
    280      12.3916      0.00000
    281      12.4799      0.00000
    282      12.6299      0.00000
    283      12.6590      0.00000
    284      12.7476      0.00000
    285      12.8128      0.00000
    286      12.8346      0.00000
    287      12.8578      0.00000
    288      12.8859      0.00000
    289      12.8916      0.00000
    290      12.9072      0.00000
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    292      13.0276      0.00000
    293      13.0891      0.00000
    294      13.0996      0.00000
    295      13.1568      0.00000
    296      13.2669      0.00000
    297      13.2724      0.00000
    298      13.2949      0.00000
    299      13.3192      0.00000
    300      13.3221      0.00000
    301      13.3240      0.00000
    302      13.4749      0.00000
    303      13.5832      0.00000
    304      13.6287      0.00000
    305      13.6330      0.00000
    306      13.8097      0.00000
    307      13.8145      0.00000
    308      13.8994      0.00000
    309      13.9104      0.00000
    310      13.9143      0.00000
    311      14.0106      0.00000
    312      14.0643      0.00000
    313      14.2190      0.00000
    314      14.2806      0.00000
    315      14.2818      0.00000
    316      14.3170      0.00000
    317      14.4051      0.00000
    318      14.4255      0.00000
    319      14.5256      0.00000
    320      14.6573      0.00000
    321      14.7203      0.00000
    322      14.9115      0.00000
    323      14.9221      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6500      1.00000
      2     -51.6495      1.00000
      3     -51.6494      1.00000
      4     -51.6481      1.00000
      5     -51.6481      1.00000
      6     -51.6475      1.00000
      7     -51.6185      1.00000
      8     -51.6157      1.00000
      9     -51.6156      1.00000
     10     -51.6152      1.00000
     11     -51.6143      1.00000
     12     -51.6142      1.00000
     13     -51.6096      1.00000
     14     -51.6087      1.00000
     15     -51.6086      1.00000
     16     -51.6071      1.00000
     17     -51.6070      1.00000
     18     -51.6069      1.00000
     19     -51.6060      1.00000
     20     -51.6056      1.00000
     21     -51.6049      1.00000
     22     -51.6047      1.00000
     23     -51.6044      1.00000
     24     -51.6042      1.00000
     25     -51.6042      1.00000
     26     -51.6040      1.00000
     27     -51.6032      1.00000
     28     -51.6002      1.00000
     29     -51.6002      1.00000
     30     -51.5988      1.00000
     31     -51.5944      1.00000
     32     -51.5944      1.00000
     33     -51.5944      1.00000
     34     -51.5713      1.00000
     35     -51.5710      1.00000
     36     -51.5709      1.00000
     37     -51.5702      1.00000
     38     -51.5700      1.00000
     39     -51.5697      1.00000
     40     -51.5679      1.00000
     41     -51.5648      1.00000
     42     -51.5648      1.00000
     43     -51.5621      1.00000
     44     -51.5615      1.00000
     45     -51.5615      1.00000
     46     -51.5460      1.00000
     47     -51.5460      1.00000
     48     -51.5460      1.00000
     49      -8.3483      1.00000
     50      -8.3277      1.00000
     51      -8.3235      1.00000
     52      -8.2680      1.00000
     53      -7.5778      1.00000
     54      -7.5476      1.00000
     55      -7.5311      1.00000
     56      -7.4244      1.00000
     57      -7.1085      1.00000
     58      -7.0934      1.00000
     59      -7.0688      1.00000
     60      -6.8967      1.00000
     61      -6.6580      1.00000
     62      -6.6407      1.00000
     63      -6.6170      1.00000
     64      -6.5974      1.00000
     65      -6.5953      1.00000
     66      -6.5695      1.00000
     67      -6.5373      1.00000
     68      -6.5223      1.00000
     69      -6.4457      1.00000
     70      -6.4065      1.00000
     71      -6.4040      1.00000
     72      -6.3737      1.00000
     73      -6.3471      1.00000
     74      -6.2726      1.00000
     75      -6.2539      1.00000
     76      -6.1501      1.00000
     77      -5.9492      1.00000
     78      -5.9255      1.00000
     79      -5.9033      1.00000
     80      -5.8527      1.00000
     81      -0.7836      1.00000
     82      -0.7420      1.00000
     83      -0.6817      1.00000
     84      -0.5737      1.00000
     85      -0.3256      1.00000
     86      -0.2931      1.00000
     87      -0.2384      1.00000
     88       0.2559      1.00000
     89       0.3147      1.00000
     90       0.3297      1.00000
     91       0.3470      1.00000
     92       0.4413      1.00000
     93       0.6312      1.00000
     94       0.6855      1.00000
     95       0.6945      1.00000
     96       0.7158      1.00000
     97       0.8343      1.00000
     98       0.9212      1.00000
     99       0.9237      1.00000
    100       0.9803      1.00000
    101       1.1476      1.00000
    102       1.1578      1.00000
    103       1.1653      1.00000
    104       1.1703      1.00000
    105       1.1953      1.00000
    106       1.2257      1.00000
    107       1.2775      1.00000
    108       1.2984      1.00000
    109       1.3195      1.00000
    110       1.3536      1.00000
    111       1.4236      1.00000
    112       1.5751      1.00000
    113       1.9145      1.00000
    114       1.9677      1.00000
    115       1.9800      1.00000
    116       1.9842      1.00000
    117       1.9979      1.00000
    118       2.0127      1.00000
    119       2.0404      1.00000
    120       2.1386      1.00000
    121       2.2849      1.00000
    122       2.2911      1.00000
    123       2.3426      1.00000
    124       2.4806      1.00000
    125       2.4894      1.00000
    126       2.5574      1.00000
    127       2.5679      1.00000
    128       2.5689      1.00000
    129       2.6362      1.00000
    130       2.6395      1.00000
    131       2.6818      1.00000
    132       2.7084      1.00000
    133       2.7108      1.00000
    134       2.7216      1.00000
    135       2.7373      1.00000
    136       2.7498      1.00000
    137       2.7618      1.00000
    138       2.7758      1.00000
    139       2.7942      1.00000
    140       2.7947      1.00000
    141       2.8155      1.00000
    142       2.8668      1.00000
    143       2.8930      1.00000
    144       2.9137      1.00000
    145       2.9431      1.00000
    146       3.0299      1.00000
    147       3.0370      1.00000
    148       3.0601      1.00000
    149       3.0890      1.00000
    150       3.1096      1.00000
    151       3.2094      1.00000
    152       3.2220      1.00000
    153       3.2982      1.00000
    154       3.4119      1.00000
    155       3.4226      1.00000
    156       3.6792      1.00000
    157       3.7453      1.00000
    158       3.8017      1.00000
    159       3.8819      1.00000
    160       3.9000      1.00000
    161       3.9326      1.00000
    162       4.0278      1.00000
    163       4.0801      1.00000
    164       4.0896      1.00000
    165       4.1376      1.00000
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    167       4.1942      1.00000
    168       4.2218      1.00000
    169       4.2718      1.00000
    170       4.2991      1.00000
    171       4.3716      1.00000
    172       4.3852      1.00000
    173       4.8640      1.00000
    174       4.8920      1.00000
    175       4.9074      1.00000
    176       4.9101      1.00000
    177       5.2030      1.00000
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    179       5.2309      1.00000
    180       5.2460      1.00000
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    182       5.3257      1.00000
    183       5.3357      1.00000
    184       5.4039      1.00000
    185       5.4256      1.00000
    186       5.4604      1.00000
    187       5.4692      1.00000
    188       5.4758      1.00000
    189       5.5483      1.00000
    190       5.5766      1.00000
    191       5.5779      1.00000
    192       5.5890      1.00000
    193       5.6125      1.00000
    194       5.6229      1.00000
    195       5.6259      1.00000
    196       5.6360      1.00000
    197       5.6566      1.00000
    198       5.6570      1.00000
    199       5.6648      1.00000
    200       5.6686      1.00000
    201       5.6762      1.00000
    202       5.6820      1.00000
    203       5.6935      1.00000
    204       5.6951      1.00000
    205       5.7076      1.00000
    206       5.7078      1.00000
    207       5.7328      1.00000
    208       5.7333      1.00000
    209       5.7590      1.00000
    210       5.8617      1.00000
    211       5.9033      1.00000
    212       5.9186      1.00000
    213       5.9253      1.00000
    214       5.9339      1.00000
    215       5.9460      1.00000
    216       5.9802      1.00000
    217       5.9989      1.00000
    218       6.0047      1.00000
    219       6.0291      1.00000
    220       6.0503      1.00000
    221       6.2102      1.00000
    222       6.2174      1.00000
    223       6.2676      1.00000
    224       6.3825      1.00000
    225       7.1313      0.30928
    226       7.1806      0.13781
    227       7.1852      0.12526
    228       7.2046     -0.01385
    229       7.2321      0.00500
    230       7.2525     -0.00143
    231       7.3827     -0.02996
    232       7.3944     -0.01983
    233       7.4316     -0.01523
    234       7.4776     -0.00123
    235       7.4904     -0.00112
    236       7.5045     -0.00003
    237       7.5709      0.00000
    238       7.5965      0.00000
    239       7.6075      0.00000
    240       7.6100      0.00000
    241       7.6569      0.00000
    242       7.6907      0.00000
    243       7.6948      0.00000
    244       7.7049      0.00000
    245       7.7062      0.00000
    246       7.7294      0.00000
    247       7.7376      0.00000
    248       7.7555      0.00000
    249       7.8068      0.00000
    250       7.8814      0.00000
    251       7.8829      0.00000
    252       8.0143      0.00000
    253       8.0744      0.00000
    254       8.0903      0.00000
    255       8.2575      0.00000
    256       8.2736      0.00000
    257       9.9487      0.00000
    258      10.0515      0.00000
    259      10.0930      0.00000
    260      10.1325      0.00000
    261      10.2030      0.00000
    262      10.3243      0.00000
    263      10.4228      0.00000
    264      10.5095      0.00000
    265      10.6151      0.00000
    266      10.6187      0.00000
    267      10.7274      0.00000
    268      10.8261      0.00000
    269      10.8928      0.00000
    270      10.9531      0.00000
    271      11.1117      0.00000
    272      11.1348      0.00000
    273      11.1437      0.00000
    274      11.3088      0.00000
    275      11.4667      0.00000
    276      11.7901      0.00000
    277      11.9510      0.00000
    278      12.0720      0.00000
    279      12.1725      0.00000
    280      12.1879      0.00000
    281      12.3317      0.00000
    282      12.4021      0.00000
    283      12.5350      0.00000
    284      12.6212      0.00000
    285      12.8176      0.00000
    286      12.8285      0.00000
    287      12.8435      0.00000
    288      12.8868      0.00000
    289      12.8881      0.00000
    290      12.9620      0.00000
    291      12.9894      0.00000
    292      13.0208      0.00000
    293      13.1521      0.00000
    294      13.1691      0.00000
    295      13.2888      0.00000
    296      13.2972      0.00000
    297      13.3655      0.00000
    298      13.3898      0.00000
    299      13.3970      0.00000
    300      13.4484      0.00000
    301      13.4602      0.00000
    302      13.4706      0.00000
    303      13.5107      0.00000
    304      13.6038      0.00000
    305      13.6632      0.00000
    306      13.6865      0.00000
    307      13.7734      0.00000
    308      13.7975      0.00000
    309      13.8129      0.00000
    310      13.8374      0.00000
    311      13.9196      0.00000
    312      14.0559      0.00000
    313      14.3090      0.00000
    314      14.3446      0.00000
    315      14.3981      0.00000
    316      14.5802      0.00000
    317      14.5822      0.00000
    318      14.6154      0.00000
    319      14.8956      0.00000
    320      14.9029      0.00000
    321      15.0130      0.00000
    322      15.0320      0.00000
    323      15.1045      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6499      1.00000
      2     -51.6495      1.00000
      3     -51.6495      1.00000
      4     -51.6481      1.00000
      5     -51.6481      1.00000
      6     -51.6476      1.00000
      7     -51.6185      1.00000
      8     -51.6156      1.00000
      9     -51.6156      1.00000
     10     -51.6153      1.00000
     11     -51.6142      1.00000
     12     -51.6142      1.00000
     13     -51.6097      1.00000
     14     -51.6087      1.00000
     15     -51.6087      1.00000
     16     -51.6070      1.00000
     17     -51.6070      1.00000
     18     -51.6069      1.00000
     19     -51.6058      1.00000
     20     -51.6058      1.00000
     21     -51.6052      1.00000
     22     -51.6045      1.00000
     23     -51.6045      1.00000
     24     -51.6042      1.00000
     25     -51.6042      1.00000
     26     -51.6038      1.00000
     27     -51.6032      1.00000
     28     -51.6002      1.00000
     29     -51.6002      1.00000
     30     -51.5988      1.00000
     31     -51.5944      1.00000
     32     -51.5944      1.00000
     33     -51.5944      1.00000
     34     -51.5714      1.00000
     35     -51.5709      1.00000
     36     -51.5709      1.00000
     37     -51.5700      1.00000
     38     -51.5700      1.00000
     39     -51.5697      1.00000
     40     -51.5680      1.00000
     41     -51.5648      1.00000
     42     -51.5648      1.00000
     43     -51.5621      1.00000
     44     -51.5615      1.00000
     45     -51.5615      1.00000
     46     -51.5460      1.00000
     47     -51.5460      1.00000
     48     -51.5460      1.00000
     49      -8.2665      1.00000
     50      -8.2541      1.00000
     51      -8.2541      1.00000
     52      -8.2434      1.00000
     53      -7.8024      1.00000
     54      -7.7894      1.00000
     55      -7.7894      1.00000
     56      -7.5290      1.00000
     57      -6.8540      1.00000
     58      -6.8540      1.00000
     59      -6.7859      1.00000
     60      -6.7622      1.00000
     61      -6.6248      1.00000
     62      -6.6248      1.00000
     63      -6.5933      1.00000
     64      -6.5750      1.00000
     65      -6.5750      1.00000
     66      -6.5503      1.00000
     67      -6.5503      1.00000
     68      -6.5050      1.00000
     69      -6.4653      1.00000
     70      -6.4653      1.00000
     71      -6.4207      1.00000
     72      -6.4207      1.00000
     73      -6.3629      1.00000
     74      -6.3629      1.00000
     75      -6.3433      1.00000
     76      -6.2084      1.00000
     77      -5.9437      1.00000
     78      -5.9437      1.00000
     79      -5.9196      1.00000
     80      -5.8987      1.00000
     81      -0.7178      1.00000
     82      -0.6480      1.00000
     83      -0.6480      1.00000
     84      -0.4774      1.00000
     85      -0.4021      1.00000
     86      -0.4021      1.00000
     87      -0.3790      1.00000
     88       0.3811      1.00000
     89       0.4358      1.00000
     90       0.4358      1.00000
     91       0.4605      1.00000
     92       0.4949      1.00000
     93       0.5015      1.00000
     94       0.5015      1.00000
     95       0.5516      1.00000
     96       0.5516      1.00000
     97       0.9518      1.00000
     98       0.9518      1.00000
     99       0.9826      1.00000
    100       0.9826      1.00000
    101       0.9926      1.00000
    102       1.0106      1.00000
    103       1.0419      1.00000
    104       1.0419      1.00000
    105       1.1854      1.00000
    106       1.1854      1.00000
    107       1.2799      1.00000
    108       1.4166      1.00000
    109       1.6883      1.00000
    110       1.6883      1.00000
    111       1.7527      1.00000
    112       1.8599      1.00000
    113       1.8913      1.00000
    114       1.9129      1.00000
    115       1.9129      1.00000
    116       1.9427      1.00000
    117       1.9427      1.00000
    118       1.9966      1.00000
    119       1.9966      1.00000
    120       2.0009      1.00000
    121       2.3415      1.00000
    122       2.3536      1.00000
    123       2.3536      1.00000
    124       2.4242      1.00000
    125       2.4242      1.00000
    126       2.4572      1.00000
    127       2.5158      1.00000
    128       2.5261      1.00000
    129       2.5261      1.00000
    130       2.5311      1.00000
    131       2.5842      1.00000
    132       2.5842      1.00000
    133       2.6052      1.00000
    134       2.6052      1.00000
    135       2.6232      1.00000
    136       2.6280      1.00000
    137       2.6280      1.00000
    138       2.6525      1.00000
    139       2.7025      1.00000
    140       2.7025      1.00000
    141       2.7856      1.00000
    142       2.8679      1.00000
    143       2.9012      1.00000
    144       2.9012      1.00000
    145       2.9431      1.00000
    146       2.9431      1.00000
    147       3.0265      1.00000
    148       3.0289      1.00000
    149       3.0289      1.00000
    150       3.0591      1.00000
    151       3.0591      1.00000
    152       3.0622      1.00000
    153       3.4192      1.00000
    154       3.4192      1.00000
    155       3.5246      1.00000
    156       3.5453      1.00000
    157       3.7483      1.00000
    158       3.7483      1.00000
    159       3.7832      1.00000
    160       3.8146      1.00000
    161       3.8146      1.00000
    162       4.0694      1.00000
    163       4.0694      1.00000
    164       4.1397      1.00000
    165       4.4719      1.00000
    166       4.5785      1.00000
    167       4.6007      1.00000
    168       4.6007      1.00000
    169       4.8500      1.00000
    170       4.8525      1.00000
    171       4.8525      1.00000
    172       4.9267      1.00000
    173       4.9267      1.00000
    174       4.9629      1.00000
    175       4.9744      1.00000
    176       4.9744      1.00000
    177       5.1635      1.00000
    178       5.1635      1.00000
    179       5.1774      1.00000
    180       5.2155      1.00000
    181       5.2163      1.00000
    182       5.2163      1.00000
    183       5.2204      1.00000
    184       5.2204      1.00000
    185       5.3396      1.00000
    186       5.3396      1.00000
    187       5.3470      1.00000
    188       5.3713      1.00000
    189       5.5316      1.00000
    190       5.5404      1.00000
    191       5.5501      1.00000
    192       5.5501      1.00000
    193       5.5684      1.00000
    194       5.5684      1.00000
    195       5.5915      1.00000
    196       5.6243      1.00000
    197       5.6243      1.00000
    198       5.6401      1.00000
    199       5.6486      1.00000
    200       5.6486      1.00000
    201       5.6519      1.00000
    202       5.6569      1.00000
    203       5.6569      1.00000
    204       5.6590      1.00000
    205       5.7686      1.00000
    206       5.7686      1.00000
    207       5.7713      1.00000
    208       5.7713      1.00000
    209       5.7942      1.00000
    210       5.8896      1.00000
    211       5.9038      1.00000
    212       5.9224      1.00000
    213       5.9224      1.00000
    214       5.9373      1.00000
    215       5.9373      1.00000
    216       5.9456      1.00000
    217       5.9746      1.00000
    218       5.9746      1.00000
    219       6.0223      1.00000
    220       6.0223      1.00000
    221       6.0489      1.00000
    222       6.0583      1.00000
    223       6.0583      1.00000
    224       6.0934      1.00000
    225       7.0859      0.32816
    226       7.1007      0.23526
    227       7.1007      0.23130
    228       7.3159     -0.07786
    229       7.3397     -0.03208
    230       7.3397     -0.02952
    231       7.3709     -0.02672
    232       7.4576     -0.03023
    233       7.4576     -0.01977
    234       7.4696     -0.00131
    235       7.4696     -0.00116
    236       7.5163     -0.00003
    237       7.5289      0.00000
    238       7.5289      0.00000
    239       7.5672      0.00000
    240       7.5672      0.00000
    241       7.5728      0.00000
    242       7.7626      0.00000
    243       7.7626      0.00000
    244       7.7626      0.00000
    245       7.8565      0.00000
    246       7.9231      0.00000
    247       7.9231      0.00000
    248       7.9839      0.00000
    249       8.1295      0.00000
    250       8.1295      0.00000
    251       8.1363      0.00000
    252       8.1494      0.00000
    253       8.1494      0.00000
    254       8.3436      0.00000
    255       8.3598      0.00000
    256       8.3598      0.00000
    257       9.3990      0.00000
    258       9.5669      0.00000
    259       9.5669      0.00000
    260       9.6164      0.00000
    261      10.0668      0.00000
    262      10.2562      0.00000
    263      10.2562      0.00000
    264      10.2890      0.00000
    265      10.3042      0.00000
    266      10.3042      0.00000
    267      10.4796      0.00000
    268      10.4796      0.00000
    269      10.5655      0.00000
    270      10.9387      0.00000
    271      10.9387      0.00000
    272      11.0683      0.00000
    273      11.4906      0.00000
    274      11.6087      0.00000
    275      11.6087      0.00000
    276      11.6809      0.00000
    277      11.6809      0.00000
    278      11.7877      0.00000
    279      11.8300      0.00000
    280      11.9253      0.00000
    281      11.9253      0.00000
    282      11.9730      0.00000
    283      12.0200      0.00000
    284      12.0200      0.00000
    285      12.2522      0.00000
    286      12.3889      0.00000
    287      12.3889      0.00000
    288      12.4336      0.00000
    289      12.7702      0.00000
    290      12.8471      0.00000
    291      12.8471      0.00000
    292      13.4606      0.00000
    293      13.4610      0.00000
    294      13.4610      0.00000
    295      13.5146      0.00000
    296      13.5608      0.00000
    297      13.5609      0.00000
    298      13.5609      0.00000
    299      13.6136      0.00000
    300      13.6136      0.00000
    301      13.6508      0.00000
    302      13.8788      0.00000
    303      13.8788      0.00000
    304      13.9767      0.00000
    305      13.9767      0.00000
    306      14.0856      0.00000
    307      14.1412      0.00000
    308      14.1412      0.00000
    309      14.5789      0.00000
    310      14.5789      0.00000
    311      14.6488      0.00000
    312      14.7160      0.00000
    313      14.7179      0.00000
    314      14.7179      0.00000
    315      14.7947      0.00000
    316      14.8216      0.00000
    317      14.8216      0.00000
    318      14.8394      0.00000
    319      15.0300      0.00000
    320      15.0301      0.00000
    321      15.0441      0.00000
    322      15.0859      0.00000
    323      15.1176      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6564      1.00000
      2     -51.6557      1.00000
      3     -51.6557      1.00000
      4     -51.6545      1.00000
      5     -51.6545      1.00000
      6     -51.6539      1.00000
      7     -51.6139      1.00000
      8     -51.6135      1.00000
      9     -51.6135      1.00000
     10     -51.6114      1.00000
     11     -51.6114      1.00000
     12     -51.6111      1.00000
     13     -51.6100      1.00000
     14     -51.6063      1.00000
     15     -51.6063      1.00000
     16     -51.5985      1.00000
     17     -51.5980      1.00000
     18     -51.5980      1.00000
     19     -51.5946      1.00000
     20     -51.5946      1.00000
     21     -51.5945      1.00000
     22     -51.5930      1.00000
     23     -51.5930      1.00000
     24     -51.5915      1.00000
     25     -51.5901      1.00000
     26     -51.5901      1.00000
     27     -51.5886      1.00000
     28     -51.5776      1.00000
     29     -51.5773      1.00000
     30     -51.5773      1.00000
     31     -51.5765      1.00000
     32     -51.5765      1.00000
     33     -51.5762      1.00000
     34     -51.5664      1.00000
     35     -51.5663      1.00000
     36     -51.5663      1.00000
     37     -51.5651      1.00000
     38     -51.5616      1.00000
     39     -51.5616      1.00000
     40     -51.5533      1.00000
     41     -51.5510      1.00000
     42     -51.5510      1.00000
     43     -51.5502      1.00000
     44     -51.5464      1.00000
     45     -51.5464      1.00000
     46     -51.5220      1.00000
     47     -51.5220      1.00000
     48     -51.5220      1.00000
     49      -8.7788      1.00000
     50      -7.9396      1.00000
     51      -7.9195      1.00000
     52      -7.9195      1.00000
     53      -7.8836      1.00000
     54      -7.8836      1.00000
     55      -7.7896      1.00000
     56      -7.1825      1.00000
     57      -6.9617      1.00000
     58      -6.9617      1.00000
     59      -6.8686      1.00000
     60      -6.8410      1.00000
     61      -6.8410      1.00000
     62      -6.7717      1.00000
     63      -6.7717      1.00000
     64      -6.7606      1.00000
     65      -6.7283      1.00000
     66      -6.7283      1.00000
     67      -6.6175      1.00000
     68      -6.4893      1.00000
     69      -6.4893      1.00000
     70      -6.4383      1.00000
     71      -6.3348      1.00000
     72      -6.3348      1.00000
     73      -6.1989      1.00000
     74      -6.1989      1.00000
     75      -6.1768      1.00000
     76      -6.1571      1.00000
     77      -6.0592      1.00000
     78      -5.8485      1.00000
     79      -5.8485      1.00000
     80      -5.8114      1.00000
     81      -1.5951      1.00000
     82      -0.7965      1.00000
     83      -0.2690      1.00000
     84      -0.2415      1.00000
     85      -0.2415      1.00000
     86      -0.0024      1.00000
     87      -0.0024      1.00000
     88       0.1003      1.00000
     89       0.1614      1.00000
     90       0.1614      1.00000
     91       0.4319      1.00000
     92       0.4319      1.00000
     93       0.4701      1.00000
     94       0.5625      1.00000
     95       0.5625      1.00000
     96       0.6211      1.00000
     97       0.9890      1.00000
     98       0.9890      1.00000
     99       1.0519      1.00000
    100       1.0521      1.00000
    101       1.0521      1.00000
    102       1.1430      1.00000
    103       1.1788      1.00000
    104       1.1788      1.00000
    105       1.4304      1.00000
    106       1.7723      1.00000
    107       1.7723      1.00000
    108       1.7940      1.00000
    109       1.8537      1.00000
    110       1.8537      1.00000
    111       1.8642      1.00000
    112       1.9227      1.00000
    113       1.9227      1.00000
    114       1.9532      1.00000
    115       1.9581      1.00000
    116       1.9610      1.00000
    117       1.9610      1.00000
    118       1.9837      1.00000
    119       1.9837      1.00000
    120       2.0411      1.00000
    121       2.0640      1.00000
    122       2.0640      1.00000
    123       2.0804      1.00000
    124       2.0943      1.00000
    125       2.0943      1.00000
    126       2.1543      1.00000
    127       2.2423      1.00000
    128       2.2688      1.00000
    129       2.2688      1.00000
    130       2.3663      1.00000
    131       2.3663      1.00000
    132       2.4946      1.00000
    133       2.4946      1.00000
    134       2.5193      1.00000
    135       2.5193      1.00000
    136       2.5824      1.00000
    137       2.8683      1.00000
    138       2.9025      1.00000
    139       2.9025      1.00000
    140       2.9340      1.00000
    141       2.9745      1.00000
    142       2.9745      1.00000
    143       2.9986      1.00000
    144       3.0101      1.00000
    145       3.0260      1.00000
    146       3.0260      1.00000
    147       3.0433      1.00000
    148       3.0433      1.00000
    149       3.0810      1.00000
    150       3.0810      1.00000
    151       3.0932      1.00000
    152       3.2266      1.00000
    153       3.2453      1.00000
    154       3.2453      1.00000
    155       3.4905      1.00000
    156       3.4905      1.00000
    157       3.5644      1.00000
    158       3.6385      1.00000
    159       3.8971      1.00000
    160       3.9527      1.00000
    161       3.9527      1.00000
    162       4.0848      1.00000
    163       4.0848      1.00000
    164       4.1382      1.00000
    165       4.1925      1.00000
    166       4.2259      1.00000
    167       4.2259      1.00000
    168       4.4544      1.00000
    169       4.4544      1.00000
    170       4.4575      1.00000
    171       4.7200      1.00000
    172       4.7360      1.00000
    173       4.7360      1.00000
    174       4.7909      1.00000
    175       4.7909      1.00000
    176       4.8042      1.00000
    177       5.1166      1.00000
    178       5.1166      1.00000
    179       5.1684      1.00000
    180       5.1684      1.00000
    181       5.1707      1.00000
    182       5.3168      1.00000
    183       5.3168      1.00000
    184       5.3250      1.00000
    185       5.3661      1.00000
    186       5.5708      1.00000
    187       5.5933      1.00000
    188       5.5933      1.00000
    189       5.6252      1.00000
    190       5.6252      1.00000
    191       5.6335      1.00000
    192       5.6335      1.00000
    193       5.6532      1.00000
    194       5.6532      1.00000
    195       5.6540      1.00000
    196       5.6591      1.00000
    197       5.6631      1.00000
    198       5.6631      1.00000
    199       5.6717      1.00000
    200       5.6717      1.00000
    201       5.6955      1.00000
    202       5.7047      1.00000
    203       5.7047      1.00000
    204       5.7484      1.00000
    205       5.7484      1.00000
    206       5.7797      1.00000
    207       5.7872      1.00000
    208       5.7932      1.00000
    209       5.7932      1.00000
    210       5.8954      1.00000
    211       5.9029      1.00000
    212       5.9029      1.00000
    213       6.0062      1.00000
    214       6.0062      1.00000
    215       6.0555      1.00000
    216       6.1520      1.00000
    217       6.1520      1.00000
    218       6.1643      1.00000
    219       6.2636      1.00000
    220       6.2776      1.00000
    221       6.2776      1.00000
    222       6.3745      1.00000
    223       6.3745      1.00000
    224       6.3797      1.00000
    225       6.5583      1.17997
    226       6.5854      1.20564
    227       6.5854      1.21336
    228       6.6223      1.19139
    229       6.6223      0.84968
    230       6.6289      0.81728
    231       6.7408      0.48487
    232       6.7408      0.39043
    233       6.7942      0.22807
    234       6.9536      0.00830
    235       6.9536      0.00776
    236       6.9852      0.00016
    237       7.9801      0.00000
    238       7.9801      0.00000
    239       7.9911      0.00000
    240       8.0213      0.00000
    241       8.0213      0.00000
    242       8.0433      0.00000
    243       8.0782      0.00000
    244       8.1124      0.00000
    245       8.1181      0.00000
    246       8.1181      0.00000
    247       8.1646      0.00000
    248       8.1646      0.00000
    249       8.2204      0.00000
    250       8.2204      0.00000
    251       8.2343      0.00000
    252       8.4259      0.00000
    253       8.4259      0.00000
    254       8.4579      0.00000
    255       8.4579      0.00000
    256       8.4881      0.00000
    257       8.8795      0.00000
    258       8.9341      0.00000
    259       9.1653      0.00000
    260       9.1653      0.00000
    261       9.7762      0.00000
    262      10.7744      0.00000
    263      10.9059      0.00000
    264      10.9059      0.00000
    265      11.0196      0.00000
    266      11.0196      0.00000
    267      11.0681      0.00000
    268      11.2672      0.00000
    269      11.2672      0.00000
    270      11.3368      0.00000
    271      11.3683      0.00000
    272      11.3683      0.00000
    273      11.7254      0.00000
    274      11.7254      0.00000
    275      11.7449      0.00000
    276      12.0115      0.00000
    277      12.0547      0.00000
    278      12.0547      0.00000
    279      12.1267      0.00000
    280      12.3949      0.00000
    281      12.4450      0.00000
    282      12.4450      0.00000
    283      12.4998      0.00000
    284      12.6941      0.00000
    285      12.6941      0.00000
    286      12.7092      0.00000
    287      12.8024      0.00000
    288      12.8024      0.00000
    289      12.9142      0.00000
    290      12.9985      0.00000
    291      12.9985      0.00000
    292      13.0211      0.00000
    293      13.0211      0.00000
    294      13.0546      0.00000
    295      13.0689      0.00000
    296      13.0691      0.00000
    297      13.0691      0.00000
    298      13.1272      0.00000
    299      13.1272      0.00000
    300      13.3106      0.00000
    301      13.3106      0.00000
    302      13.3707      0.00000
    303      13.5102      0.00000
    304      13.5102      0.00000
    305      13.6739      0.00000
    306      13.7187      0.00000
    307      13.7679      0.00000
    308      13.7679      0.00000
    309      13.9227      0.00000
    310      13.9227      0.00000
    311      14.7078      0.00000
    312      14.7078      0.00000
    313      14.8027      0.00000
    314      14.8391      0.00000
    315      14.8628      0.00000
    316      14.8628      0.00000
    317      14.8856      0.00000
    318      14.9420      0.00000
    319      14.9420      0.00000
    320      15.0316      0.00000
    321      15.2890      0.00000
    322      15.2975      0.00000
    323      15.2977      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6563      1.00000
      2     -51.6557      1.00000
      3     -51.6557      1.00000
      4     -51.6545      1.00000
      5     -51.6545      1.00000
      6     -51.6539      1.00000
      7     -51.6138      1.00000
      8     -51.6135      1.00000
      9     -51.6134      1.00000
     10     -51.6118      1.00000
     11     -51.6115      1.00000
     12     -51.6111      1.00000
     13     -51.6097      1.00000
     14     -51.6063      1.00000
     15     -51.6063      1.00000
     16     -51.5986      1.00000
     17     -51.5980      1.00000
     18     -51.5980      1.00000
     19     -51.5946      1.00000
     20     -51.5946      1.00000
     21     -51.5945      1.00000
     22     -51.5930      1.00000
     23     -51.5930      1.00000
     24     -51.5915      1.00000
     25     -51.5901      1.00000
     26     -51.5901      1.00000
     27     -51.5886      1.00000
     28     -51.5776      1.00000
     29     -51.5773      1.00000
     30     -51.5773      1.00000
     31     -51.5765      1.00000
     32     -51.5765      1.00000
     33     -51.5762      1.00000
     34     -51.5664      1.00000
     35     -51.5664      1.00000
     36     -51.5663      1.00000
     37     -51.5651      1.00000
     38     -51.5616      1.00000
     39     -51.5616      1.00000
     40     -51.5533      1.00000
     41     -51.5510      1.00000
     42     -51.5510      1.00000
     43     -51.5503      1.00000
     44     -51.5464      1.00000
     45     -51.5464      1.00000
     46     -51.5220      1.00000
     47     -51.5220      1.00000
     48     -51.5220      1.00000
     49      -8.5549      1.00000
     50      -8.5046      1.00000
     51      -7.9023      1.00000
     52      -7.8916      1.00000
     53      -7.8444      1.00000
     54      -7.8058      1.00000
     55      -7.3674      1.00000
     56      -7.2822      1.00000
     57      -7.1834      1.00000
     58      -7.0731      1.00000
     59      -7.0689      1.00000
     60      -6.9637      1.00000
     61      -6.7318      1.00000
     62      -6.7218      1.00000
     63      -6.6910      1.00000
     64      -6.6409      1.00000
     65      -6.6169      1.00000
     66      -6.6078      1.00000
     67      -6.5663      1.00000
     68      -6.4630      1.00000
     69      -6.4477      1.00000
     70      -6.3722      1.00000
     71      -6.3409      1.00000
     72      -6.3304      1.00000
     73      -6.2916      1.00000
     74      -6.2897      1.00000
     75      -6.2523      1.00000
     76      -6.1439      1.00000
     77      -5.9490      1.00000
     78      -5.9185      1.00000
     79      -5.8700      1.00000
     80      -5.8494      1.00000
     81      -1.0688      1.00000
     82      -0.9953      1.00000
     83      -0.5409      1.00000
     84      -0.4102      1.00000
     85       0.0025      1.00000
     86       0.0904      1.00000
     87       0.1237      1.00000
     88       0.1746      1.00000
     89       0.1966      1.00000
     90       0.2063      1.00000
     91       0.2518      1.00000
     92       0.2555      1.00000
     93       0.3166      1.00000
     94       0.3187      1.00000
     95       0.5044      1.00000
     96       0.5390      1.00000
     97       0.5714      1.00000
     98       0.9684      1.00000
     99       1.1177      1.00000
    100       1.1784      1.00000
    101       1.2507      1.00000
    102       1.2539      1.00000
    103       1.3279      1.00000
    104       1.3724      1.00000
    105       1.3889      1.00000
    106       1.4748      1.00000
    107       1.4861      1.00000
    108       1.4922      1.00000
    109       1.5305      1.00000
    110       1.5405      1.00000
    111       1.7544      1.00000
    112       1.7976      1.00000
    113       1.8025      1.00000
    114       1.8104      1.00000
    115       1.8191      1.00000
    116       1.8593      1.00000
    117       1.8777      1.00000
    118       1.9025      1.00000
    119       1.9049      1.00000
    120       2.1350      1.00000
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    122       2.3231      1.00000
    123       2.3458      1.00000
    124       2.3513      1.00000
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    126       2.4290      1.00000
    127       2.4296      1.00000
    128       2.4723      1.00000
    129       2.5632      1.00000
    130       2.5843      1.00000
    131       2.5892      1.00000
    132       2.6129      1.00000
    133       2.6191      1.00000
    134       2.6194      1.00000
    135       2.6585      1.00000
    136       2.6690      1.00000
    137       2.6699      1.00000
    138       2.7413      1.00000
    139       2.8361      1.00000
    140       2.8505      1.00000
    141       2.9297      1.00000
    142       2.9713      1.00000
    143       2.9976      1.00000
    144       3.0175      1.00000
    145       3.0622      1.00000
    146       3.0989      1.00000
    147       3.1075      1.00000
    148       3.1428      1.00000
    149       3.1526      1.00000
    150       3.1952      1.00000
    151       3.2494      1.00000
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    154       3.4340      1.00000
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    156       3.4701      1.00000
    157       3.5565      1.00000
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    159       3.8875      1.00000
    160       3.9071      1.00000
    161       3.9296      1.00000
    162       4.0148      1.00000
    163       4.0442      1.00000
    164       4.0464      1.00000
    165       4.1246      1.00000
    166       4.1451      1.00000
    167       4.1480      1.00000
    168       4.1586      1.00000
    169       4.2775      1.00000
    170       4.2805      1.00000
    171       4.3051      1.00000
    172       4.3553      1.00000
    173       4.7726      1.00000
    174       4.7750      1.00000
    175       4.8951      1.00000
    176       4.9219      1.00000
    177       5.1082      1.00000
    178       5.1218      1.00000
    179       5.2786      1.00000
    180       5.3352      1.00000
    181       5.3417      1.00000
    182       5.3668      1.00000
    183       5.3686      1.00000
    184       5.4002      1.00000
    185       5.4456      1.00000
    186       5.4593      1.00000
    187       5.4667      1.00000
    188       5.5205      1.00000
    189       5.5310      1.00000
    190       5.5380      1.00000
    191       5.5917      1.00000
    192       5.5982      1.00000
    193       5.6022      1.00000
    194       5.6048      1.00000
    195       5.6327      1.00000
    196       5.6401      1.00000
    197       5.6559      1.00000
    198       5.6597      1.00000
    199       5.6639      1.00000
    200       5.6704      1.00000
    201       5.6820      1.00000
    202       5.6901      1.00000
    203       5.6957      1.00000
    204       5.7256      1.00000
    205       5.7345      1.00000
    206       5.7556      1.00000
    207       5.7575      1.00000
    208       5.7787      1.00000
    209       5.8136      1.00000
    210       5.8154      1.00000
    211       5.8450      1.00000
    212       5.9309      1.00000
    213       5.9660      1.00000
    214       5.9833      1.00000
    215       5.9992      1.00000
    216       6.0902      1.00000
    217       6.1266      1.00000
    218       6.1396      1.00000
    219       6.1791      1.00000
    220       6.2053      1.00000
    221       6.2529      1.00000
    222       6.2911      1.00000
    223       6.3411      1.00000
    224       6.3821      1.00000
    225       6.7566      1.03060
    226       6.8067      0.89984
    227       6.8188      0.86063
    228       6.9219      0.54390
    229       7.1687      0.04095
    230       7.1714      0.03886
    231       7.1721      0.02223
    232       7.2342      0.00801
    233       7.2986     -0.00216
    234       7.3354     -0.00040
    235       7.3558     -0.00046
    236       7.3617     -0.00001
    237       7.4769      0.00000
    238       7.4918      0.00000
    239       7.5520      0.00000
    240       7.5979      0.00000
    241       7.6393      0.00000
    242       7.6491      0.00000
    243       7.6666      0.00000
    244       7.7367      0.00000
    245       7.9373      0.00000
    246       7.9422      0.00000
    247       7.9533      0.00000
    248       8.0314      0.00000
    249       8.0810      0.00000
    250       8.0862      0.00000
    251       8.1714      0.00000
    252       8.2241      0.00000
    253       8.2412      0.00000
    254       8.2569      0.00000
    255       8.3347      0.00000
    256       8.4236      0.00000
    257       9.5470      0.00000
    258       9.7689      0.00000
    259       9.9656      0.00000
    260      10.0534      0.00000
    261      10.1507      0.00000
    262      10.2479      0.00000
    263      10.3303      0.00000
    264      10.4329      0.00000
    265      10.4567      0.00000
    266      10.6748      0.00000
    267      11.1327      0.00000
    268      11.2049      0.00000
    269      11.2914      0.00000
    270      11.2919      0.00000
    271      11.5171      0.00000
    272      11.5567      0.00000
    273      11.6442      0.00000
    274      11.6619      0.00000
    275      11.7716      0.00000
    276      11.8967      0.00000
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    279      12.1553      0.00000
    280      12.3922      0.00000
    281      12.4832      0.00000
    282      12.6311      0.00000
    283      12.6626      0.00000
    284      12.7493      0.00000
    285      12.8149      0.00000
    286      12.8356      0.00000
    287      12.8590      0.00000
    288      12.8868      0.00000
    289      12.8931      0.00000
    290      12.9079      0.00000
    291      12.9723      0.00000
    292      13.0300      0.00000
    293      13.0906      0.00000
    294      13.1017      0.00000
    295      13.1589      0.00000
    296      13.2681      0.00000
    297      13.2737      0.00000
    298      13.2959      0.00000
    299      13.3210      0.00000
    300      13.3241      0.00000
    301      13.3254      0.00000
    302      13.4766      0.00000
    303      13.5845      0.00000
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    305      13.6343      0.00000
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    307      13.8155      0.00000
    308      13.9004      0.00000
    309      13.9120      0.00000
    310      13.9160      0.00000
    311      14.0120      0.00000
    312      14.0653      0.00000
    313      14.2200      0.00000
    314      14.2815      0.00000
    315      14.2827      0.00000
    316      14.3182      0.00000
    317      14.4066      0.00000
    318      14.4267      0.00000
    319      14.5266      0.00000
    320      14.6594      0.00000
    321      14.7209      0.00000
    322      14.9124      0.00000
    323      14.9227      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6563      1.00000
      2     -51.6558      1.00000
      3     -51.6557      1.00000
      4     -51.6545      1.00000
      5     -51.6545      1.00000
      6     -51.6539      1.00000
      7     -51.6138      1.00000
      8     -51.6135      1.00000
      9     -51.6134      1.00000
     10     -51.6118      1.00000
     11     -51.6115      1.00000
     12     -51.6111      1.00000
     13     -51.6097      1.00000
     14     -51.6063      1.00000
     15     -51.6063      1.00000
     16     -51.5986      1.00000
     17     -51.5980      1.00000
     18     -51.5980      1.00000
     19     -51.5946      1.00000
     20     -51.5946      1.00000
     21     -51.5945      1.00000
     22     -51.5930      1.00000
     23     -51.5930      1.00000
     24     -51.5915      1.00000
     25     -51.5901      1.00000
     26     -51.5901      1.00000
     27     -51.5886      1.00000
     28     -51.5776      1.00000
     29     -51.5773      1.00000
     30     -51.5773      1.00000
     31     -51.5765      1.00000
     32     -51.5765      1.00000
     33     -51.5762      1.00000
     34     -51.5664      1.00000
     35     -51.5664      1.00000
     36     -51.5663      1.00000
     37     -51.5651      1.00000
     38     -51.5616      1.00000
     39     -51.5616      1.00000
     40     -51.5533      1.00000
     41     -51.5510      1.00000
     42     -51.5510      1.00000
     43     -51.5503      1.00000
     44     -51.5464      1.00000
     45     -51.5464      1.00000
     46     -51.5220      1.00000
     47     -51.5220      1.00000
     48     -51.5220      1.00000
     49      -8.3480      1.00000
     50      -8.3276      1.00000
     51      -8.3234      1.00000
     52      -8.2680      1.00000
     53      -7.5777      1.00000
     54      -7.5476      1.00000
     55      -7.5310      1.00000
     56      -7.4242      1.00000
     57      -7.1078      1.00000
     58      -7.0930      1.00000
     59      -7.0686      1.00000
     60      -6.8964      1.00000
     61      -6.6578      1.00000
     62      -6.6405      1.00000
     63      -6.6161      1.00000
     64      -6.5973      1.00000
     65      -6.5950      1.00000
     66      -6.5690      1.00000
     67      -6.5363      1.00000
     68      -6.5222      1.00000
     69      -6.4453      1.00000
     70      -6.4060      1.00000
     71      -6.4041      1.00000
     72      -6.3733      1.00000
     73      -6.3469      1.00000
     74      -6.2722      1.00000
     75      -6.2534      1.00000
     76      -6.1507      1.00000
     77      -5.9496      1.00000
     78      -5.9259      1.00000
     79      -5.9039      1.00000
     80      -5.8531      1.00000
     81      -0.7823      1.00000
     82      -0.7413      1.00000
     83      -0.6802      1.00000
     84      -0.5729      1.00000
     85      -0.3243      1.00000
     86      -0.2920      1.00000
     87      -0.2372      1.00000
     88       0.2564      1.00000
     89       0.3155      1.00000
     90       0.3304      1.00000
     91       0.3476      1.00000
     92       0.4422      1.00000
     93       0.6319      1.00000
     94       0.6860      1.00000
     95       0.6951      1.00000
     96       0.7162      1.00000
     97       0.8352      1.00000
     98       0.9217      1.00000
     99       0.9247      1.00000
    100       0.9809      1.00000
    101       1.1502      1.00000
    102       1.1589      1.00000
    103       1.1667      1.00000
    104       1.1713      1.00000
    105       1.1962      1.00000
    106       1.2268      1.00000
    107       1.2787      1.00000
    108       1.2993      1.00000
    109       1.3211      1.00000
    110       1.3537      1.00000
    111       1.4248      1.00000
    112       1.5759      1.00000
    113       1.9183      1.00000
    114       1.9710      1.00000
    115       1.9803      1.00000
    116       1.9848      1.00000
    117       2.0031      1.00000
    118       2.0136      1.00000
    119       2.0419      1.00000
    120       2.1407      1.00000
    121       2.2872      1.00000
    122       2.2922      1.00000
    123       2.3478      1.00000
    124       2.4826      1.00000
    125       2.4909      1.00000
    126       2.5615      1.00000
    127       2.5694      1.00000
    128       2.5704      1.00000
    129       2.6375      1.00000
    130       2.6414      1.00000
    131       2.6843      1.00000
    132       2.7090      1.00000
    133       2.7132      1.00000
    134       2.7283      1.00000
    135       2.7425      1.00000
    136       2.7563      1.00000
    137       2.7651      1.00000
    138       2.7834      1.00000
    139       2.7960      1.00000
    140       2.7965      1.00000
    141       2.8197      1.00000
    142       2.8684      1.00000
    143       2.8946      1.00000
    144       2.9154      1.00000
    145       2.9466      1.00000
    146       3.0322      1.00000
    147       3.0399      1.00000
    148       3.0611      1.00000
    149       3.0913      1.00000
    150       3.1105      1.00000
    151       3.2109      1.00000
    152       3.2277      1.00000
    153       3.3011      1.00000
    154       3.4141      1.00000
    155       3.4251      1.00000
    156       3.6809      1.00000
    157       3.7481      1.00000
    158       3.8021      1.00000
    159       3.8832      1.00000
    160       3.9015      1.00000
    161       3.9367      1.00000
    162       4.0301      1.00000
    163       4.0810      1.00000
    164       4.0901      1.00000
    165       4.1389      1.00000
    166       4.1691      1.00000
    167       4.1959      1.00000
    168       4.2232      1.00000
    169       4.2731      1.00000
    170       4.3008      1.00000
    171       4.3736      1.00000
    172       4.3873      1.00000
    173       4.8662      1.00000
    174       4.8941      1.00000
    175       4.9091      1.00000
    176       4.9135      1.00000
    177       5.2101      1.00000
    178       5.2338      1.00000
    179       5.2366      1.00000
    180       5.2512      1.00000
    181       5.2660      1.00000
    182       5.3338      1.00000
    183       5.3394      1.00000
    184       5.4077      1.00000
    185       5.4303      1.00000
    186       5.4611      1.00000
    187       5.4731      1.00000
    188       5.4816      1.00000
    189       5.5482      1.00000
    190       5.5803      1.00000
    191       5.5821      1.00000
    192       5.5951      1.00000
    193       5.6198      1.00000
    194       5.6264      1.00000
    195       5.6308      1.00000
    196       5.6416      1.00000
    197       5.6604      1.00000
    198       5.6636      1.00000
    199       5.6690      1.00000
    200       5.6727      1.00000
    201       5.6862      1.00000
    202       5.6875      1.00000
    203       5.6961      1.00000
    204       5.6984      1.00000
    205       5.7145      1.00000
    206       5.7154      1.00000
    207       5.7381      1.00000
    208       5.7404      1.00000
    209       5.7628      1.00000
    210       5.8647      1.00000
    211       5.9072      1.00000
    212       5.9206      1.00000
    213       5.9277      1.00000
    214       5.9373      1.00000
    215       5.9514      1.00000
    216       5.9857      1.00000
    217       6.0041      1.00000
    218       6.0090      1.00000
    219       6.0331      1.00000
    220       6.0538      1.00000
    221       6.2132      1.00000
    222       6.2237      1.00000
    223       6.2701      1.00000
    224       6.3853      1.00000
    225       7.1453      0.25993
    226       7.1905      0.11091
    227       7.2047      0.07672
    228       7.2056     -0.01689
    229       7.2448      0.00179
    230       7.2621     -0.00315
    231       7.3877     -0.02944
    232       7.3999     -0.01907
    233       7.4361     -0.01341
    234       7.4962     -0.00120
    235       7.4988     -0.00106
    236       7.5102     -0.00003
    237       7.5807      0.00000
    238       7.6002      0.00000
    239       7.6166      0.00000
    240       7.6201      0.00000
    241       7.6673      0.00000
    242       7.6953      0.00000
    243       7.7033      0.00000
    244       7.7100      0.00000
    245       7.7165      0.00000
    246       7.7319      0.00000
    247       7.7398      0.00000
    248       7.7594      0.00000
    249       7.8088      0.00000
    250       7.8825      0.00000
    251       7.8850      0.00000
    252       8.0168      0.00000
    253       8.0872      0.00000
    254       8.0929      0.00000
    255       8.2611      0.00000
    256       8.2753      0.00000
    257       9.9545      0.00000
    258      10.0529      0.00000
    259      10.0969      0.00000
    260      10.1352      0.00000
    261      10.2078      0.00000
    262      10.3264      0.00000
    263      10.4239      0.00000
    264      10.5121      0.00000
    265      10.6230      0.00000
    266      10.6250      0.00000
    267      10.7292      0.00000
    268      10.8271      0.00000
    269      10.8944      0.00000
    270      10.9561      0.00000
    271      11.1152      0.00000
    272      11.1391      0.00000
    273      11.1441      0.00000
    274      11.3093      0.00000
    275      11.4682      0.00000
    276      11.7918      0.00000
    277      11.9533      0.00000
    278      12.0756      0.00000
    279      12.1745      0.00000
    280      12.1904      0.00000
    281      12.3339      0.00000
    282      12.4040      0.00000
    283      12.5361      0.00000
    284      12.6247      0.00000
    285      12.8199      0.00000
    286      12.8311      0.00000
    287      12.8452      0.00000
    288      12.8876      0.00000
    289      12.8899      0.00000
    290      12.9627      0.00000
    291      12.9907      0.00000
    292      13.0220      0.00000
    293      13.1532      0.00000
    294      13.1700      0.00000
    295      13.2897      0.00000
    296      13.2983      0.00000
    297      13.3667      0.00000
    298      13.3920      0.00000
    299      13.3976      0.00000
    300      13.4508      0.00000
    301      13.4618      0.00000
    302      13.4718      0.00000
    303      13.5114      0.00000
    304      13.6057      0.00000
    305      13.6644      0.00000
    306      13.6879      0.00000
    307      13.7742      0.00000
    308      13.7989      0.00000
    309      13.8151      0.00000
    310      13.8392      0.00000
    311      13.9201      0.00000
    312      14.0564      0.00000
    313      14.3100      0.00000
    314      14.3456      0.00000
    315      14.3993      0.00000
    316      14.5809      0.00000
    317      14.5833      0.00000
    318      14.6161      0.00000
    319      14.8967      0.00000
    320      14.9035      0.00000
    321      15.0142      0.00000
    322      15.0331      0.00000
    323      15.1062      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6562      1.00000
      2     -51.6558      1.00000
      3     -51.6558      1.00000
      4     -51.6545      1.00000
      5     -51.6545      1.00000
      6     -51.6540      1.00000
      7     -51.6139      1.00000
      8     -51.6135      1.00000
      9     -51.6135      1.00000
     10     -51.6114      1.00000
     11     -51.6114      1.00000
     12     -51.6111      1.00000
     13     -51.6100      1.00000
     14     -51.6063      1.00000
     15     -51.6063      1.00000
     16     -51.5986      1.00000
     17     -51.5980      1.00000
     18     -51.5980      1.00000
     19     -51.5946      1.00000
     20     -51.5945      1.00000
     21     -51.5945      1.00000
     22     -51.5930      1.00000
     23     -51.5930      1.00000
     24     -51.5915      1.00000
     25     -51.5901      1.00000
     26     -51.5901      1.00000
     27     -51.5886      1.00000
     28     -51.5776      1.00000
     29     -51.5773      1.00000
     30     -51.5773      1.00000
     31     -51.5765      1.00000
     32     -51.5765      1.00000
     33     -51.5762      1.00000
     34     -51.5664      1.00000
     35     -51.5664      1.00000
     36     -51.5663      1.00000
     37     -51.5651      1.00000
     38     -51.5616      1.00000
     39     -51.5616      1.00000
     40     -51.5533      1.00000
     41     -51.5510      1.00000
     42     -51.5510      1.00000
     43     -51.5503      1.00000
     44     -51.5464      1.00000
     45     -51.5464      1.00000
     46     -51.5220      1.00000
     47     -51.5220      1.00000
     48     -51.5220      1.00000
     49      -8.2663      1.00000
     50      -8.2541      1.00000
     51      -8.2541      1.00000
     52      -8.2433      1.00000
     53      -7.8023      1.00000
     54      -7.7890      1.00000
     55      -7.7890      1.00000
     56      -7.5289      1.00000
     57      -6.8537      1.00000
     58      -6.8537      1.00000
     59      -6.7858      1.00000
     60      -6.7622      1.00000
     61      -6.6244      1.00000
     62      -6.6244      1.00000
     63      -6.5927      1.00000
     64      -6.5747      1.00000
     65      -6.5747      1.00000
     66      -6.5493      1.00000
     67      -6.5493      1.00000
     68      -6.5053      1.00000
     69      -6.4651      1.00000
     70      -6.4651      1.00000
     71      -6.4202      1.00000
     72      -6.4202      1.00000
     73      -6.3628      1.00000
     74      -6.3628      1.00000
     75      -6.3427      1.00000
     76      -6.2092      1.00000
     77      -5.9441      1.00000
     78      -5.9441      1.00000
     79      -5.9203      1.00000
     80      -5.8992      1.00000
     81      -0.7163      1.00000
     82      -0.6472      1.00000
     83      -0.6472      1.00000
     84      -0.4753      1.00000
     85      -0.4011      1.00000
     86      -0.4011      1.00000
     87      -0.3783      1.00000
     88       0.3817      1.00000
     89       0.4362      1.00000
     90       0.4362      1.00000
     91       0.4612      1.00000
     92       0.4953      1.00000
     93       0.5022      1.00000
     94       0.5022      1.00000
     95       0.5523      1.00000
     96       0.5523      1.00000
     97       0.9526      1.00000
     98       0.9526      1.00000
     99       0.9840      1.00000
    100       0.9840      1.00000
    101       0.9933      1.00000
    102       1.0103      1.00000
    103       1.0437      1.00000
    104       1.0437      1.00000
    105       1.1872      1.00000
    106       1.1872      1.00000
    107       1.2805      1.00000
    108       1.4172      1.00000
    109       1.6897      1.00000
    110       1.6897      1.00000
    111       1.7531      1.00000
    112       1.8601      1.00000
    113       1.8959      1.00000
    114       1.9139      1.00000
    115       1.9139      1.00000
    116       1.9472      1.00000
    117       1.9472      1.00000
    118       1.9980      1.00000
    119       1.9980      1.00000
    120       2.0013      1.00000
    121       2.3414      1.00000
    122       2.3574      1.00000
    123       2.3574      1.00000
    124       2.4257      1.00000
    125       2.4257      1.00000
    126       2.4586      1.00000
    127       2.5163      1.00000
    128       2.5262      1.00000
    129       2.5262      1.00000
    130       2.5326      1.00000
    131       2.5899      1.00000
    132       2.5899      1.00000
    133       2.6050      1.00000
    134       2.6050      1.00000
    135       2.6283      1.00000
    136       2.6399      1.00000
    137       2.6399      1.00000
    138       2.6518      1.00000
    139       2.7035      1.00000
    140       2.7035      1.00000
    141       2.7906      1.00000
    142       2.8708      1.00000
    143       2.9053      1.00000
    144       2.9053      1.00000
    145       2.9456      1.00000
    146       2.9456      1.00000
    147       3.0303      1.00000
    148       3.0333      1.00000
    149       3.0333      1.00000
    150       3.0594      1.00000
    151       3.0594      1.00000
    152       3.0629      1.00000
    153       3.4210      1.00000
    154       3.4210      1.00000
    155       3.5245      1.00000
    156       3.5461      1.00000
    157       3.7488      1.00000
    158       3.7488      1.00000
    159       3.7848      1.00000
    160       3.8196      1.00000
    161       3.8196      1.00000
    162       4.0704      1.00000
    163       4.0704      1.00000
    164       4.1430      1.00000
    165       4.4723      1.00000
    166       4.5789      1.00000
    167       4.6004      1.00000
    168       4.6004      1.00000
    169       4.8514      1.00000
    170       4.8538      1.00000
    171       4.8538      1.00000
    172       4.9292      1.00000
    173       4.9292      1.00000
    174       4.9639      1.00000
    175       4.9767      1.00000
    176       4.9767      1.00000
    177       5.1718      1.00000
    178       5.1718      1.00000
    179       5.1824      1.00000
    180       5.2201      1.00000
    181       5.2201      1.00000
    182       5.2236      1.00000
    183       5.2264      1.00000
    184       5.2264      1.00000
    185       5.3404      1.00000
    186       5.3404      1.00000
    187       5.3574      1.00000
    188       5.3807      1.00000
    189       5.5307      1.00000
    190       5.5475      1.00000
    191       5.5514      1.00000
    192       5.5514      1.00000
    193       5.5738      1.00000
    194       5.5738      1.00000
    195       5.5949      1.00000
    196       5.6287      1.00000
    197       5.6287      1.00000
    198       5.6491      1.00000
    199       5.6527      1.00000
    200       5.6564      1.00000
    201       5.6564      1.00000
    202       5.6627      1.00000
    203       5.6627      1.00000
    204       5.6639      1.00000
    205       5.7693      1.00000
    206       5.7693      1.00000
    207       5.7803      1.00000
    208       5.7803      1.00000
    209       5.7995      1.00000
    210       5.8914      1.00000
    211       5.9056      1.00000
    212       5.9286      1.00000
    213       5.9286      1.00000
    214       5.9431      1.00000
    215       5.9431      1.00000
    216       5.9442      1.00000
    217       5.9811      1.00000
    218       5.9811      1.00000
    219       6.0250      1.00000
    220       6.0250      1.00000
    221       6.0566      1.00000
    222       6.0600      1.00000
    223       6.0600      1.00000
    224       6.0961      1.00000
    225       7.0835      0.31712
    226       7.1220      0.18224
    227       7.1220      0.17274
    228       7.3339     -0.08968
    229       7.3424     -0.03016
    230       7.3424     -0.02828
    231       7.3742     -0.02616
    232       7.4629     -0.02897
    233       7.4629     -0.01788
    234       7.4856     -0.00125
    235       7.4856     -0.00114
    236       7.5187     -0.00003
    237       7.5398      0.00000
    238       7.5398      0.00000
    239       7.5762      0.00000
    240       7.5762      0.00000
    241       7.5800      0.00000
    242       7.7645      0.00000
    243       7.7645      0.00000
    244       7.7663      0.00000
    245       7.8626      0.00000
    246       7.9291      0.00000
    247       7.9291      0.00000
    248       7.9848      0.00000
    249       8.1402      0.00000
    250       8.1402      0.00000
    251       8.1407      0.00000
    252       8.1532      0.00000
    253       8.1532      0.00000
    254       8.3479      0.00000
    255       8.3615      0.00000
    256       8.3615      0.00000
    257       9.4050      0.00000
    258       9.5686      0.00000
    259       9.5686      0.00000
    260       9.6186      0.00000
    261      10.0726      0.00000
    262      10.2571      0.00000
    263      10.2571      0.00000
    264      10.2913      0.00000
    265      10.3118      0.00000
    266      10.3118      0.00000
    267      10.4799      0.00000
    268      10.4799      0.00000
    269      10.5697      0.00000
    270      10.9415      0.00000
    271      10.9415      0.00000
    272      11.0710      0.00000
    273      11.4920      0.00000
    274      11.6113      0.00000
    275      11.6113      0.00000
    276      11.6831      0.00000
    277      11.6831      0.00000
    278      11.7878      0.00000
    279      11.8306      0.00000
    280      11.9275      0.00000
    281      11.9275      0.00000
    282      11.9748      0.00000
    283      12.0214      0.00000
    284      12.0214      0.00000
    285      12.2537      0.00000
    286      12.3915      0.00000
    287      12.3915      0.00000
    288      12.4340      0.00000
    289      12.7716      0.00000
    290      12.8491      0.00000
    291      12.8491      0.00000
    292      13.4616      0.00000
    293      13.4624      0.00000
    294      13.4624      0.00000
    295      13.5165      0.00000
    296      13.5618      0.00000
    297      13.5618      0.00000
    298      13.5630      0.00000
    299      13.6144      0.00000
    300      13.6144      0.00000
    301      13.6508      0.00000
    302      13.8792      0.00000
    303      13.8792      0.00000
    304      13.9797      0.00000
    305      13.9797      0.00000
    306      14.0885      0.00000
    307      14.1424      0.00000
    308      14.1424      0.00000
    309      14.5803      0.00000
    310      14.5803      0.00000
    311      14.6497      0.00000
    312      14.7172      0.00000
    313      14.7189      0.00000
    314      14.7189      0.00000
    315      14.7962      0.00000
    316      14.8230      0.00000
    317      14.8230      0.00000
    318      14.8402      0.00000
    319      15.0314      0.00000
    320      15.0314      0.00000
    321      15.0452      0.00000
    322      15.0882      0.00000
    323      15.1181      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.503  14.495  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 14.495  24.709  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   1.983  -0.000   0.000   5.731  -0.000   0.000
 -0.000  -0.000  -0.000   1.983   0.000  -0.000   5.731   0.000
  0.000   0.000   0.000   0.000   1.983   0.000   0.000   5.731
 -0.000  -0.000   5.731  -0.000   0.000  16.469  -0.000   0.000
 -0.000  -0.000  -0.000   5.731   0.000  -0.000  16.469   0.000
  0.000   0.000   0.000   0.000   5.731   0.000   0.000  16.469
 pseudopotential strength for first ion, spin component:           2
  8.503  14.495   0.000   0.000   0.000   0.000   0.000   0.000
 14.495  24.709   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.983  -0.000   0.000   5.731  -0.000   0.000
  0.000   0.000  -0.000   1.983   0.000  -0.000   5.731   0.000
  0.000   0.000   0.000   0.000   1.983   0.000   0.000   5.731
  0.000   0.000   5.731  -0.000   0.000  16.469  -0.000   0.000
  0.000   0.000  -0.000   5.731   0.000  -0.000  16.469   0.000
  0.000   0.000   0.000   0.000   5.731   0.000   0.000  16.469
 total augmentation occupancy for first ion, spin component:           1
  3.687  -1.028  -0.001  -0.001   0.005   0.000   0.000  -0.001
 -1.028   0.342   0.000   0.000  -0.002  -0.000  -0.000   0.000
 -0.001   0.000   1.215  -0.001  -0.001  -0.086   0.000  -0.000
 -0.001   0.000  -0.001   1.215  -0.001   0.000  -0.086  -0.000
  0.005  -0.002  -0.001  -0.001   1.231  -0.000  -0.000  -0.088
  0.000  -0.000  -0.086   0.000  -0.000   0.007  -0.000   0.000
  0.000  -0.000   0.000  -0.086  -0.000  -0.000   0.007   0.000
 -0.001   0.000  -0.000  -0.000  -0.088   0.000   0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  0.002  -0.001  -0.001  -0.001   0.000   0.000   0.000  -0.000
 -0.001   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.001  -0.000   0.001   0.000  -0.001  -0.000  -0.000   0.000
 -0.001  -0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000
  0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.387   0.362   0.000   0.749
    2        0.387   0.364   0.000   0.750
    3        0.385   0.361   0.000   0.746
    4        0.386   0.361   0.000   0.748
    5        0.386   0.363   0.000   0.750
    6        0.387   0.364   0.000   0.750
    7        0.395   0.351   0.000   0.745
    8        0.420   6.525   7.377  14.322
    9        0.419   6.522   7.400  14.341
   10        0.412   6.511   7.418  14.341
   11        0.413   6.512   7.429  14.354
   12        0.416   6.509   7.398  14.323
   13        0.419   6.521   7.388  14.328
   14        0.419   6.524   7.463  14.406
   15        0.418   6.521   7.462  14.401
   16        0.412   6.511   7.424  14.348
   17        0.419   6.524   7.473  14.416
   18        0.420   6.524   7.378  14.322
   19        0.415   6.510   7.402  14.327
   20        0.420   6.524   7.400  14.344
   21        0.420   6.524   7.410  14.354
   22        0.412   6.510   7.421  14.344
   23        0.415   6.508   7.451  14.374
   24        1.329   2.394   0.000   3.724
   25        1.327   2.386   0.000   3.713
   26        1.338   2.329   0.000   3.666
   27        1.327   2.380   0.000   3.708
   28        1.330   2.397   0.000   3.726
   29        1.327   2.385   0.000   3.712
   30        1.330   2.395   0.000   3.725
   31        1.360   2.295   0.000   3.655
   32        1.329   2.388   0.000   3.716
   33        1.326   2.389   0.000   3.715
   34        1.329   2.387   0.000   3.716
   35        1.329   2.381   0.000   3.710
   36        1.329   2.381   0.000   3.710
   37        1.360   2.295   0.000   3.654
   38        1.330   2.388   0.000   3.718
   39        1.327   2.384   0.000   3.711
   40        1.329   2.382   0.000   3.710
   41        1.328   2.382   0.000   3.709
   42        1.328   2.387   0.000   3.716
   43        1.360   2.296   0.000   3.655
   44        1.329   2.385   0.000   3.714
   45        1.327   2.382   0.000   3.709
   46        1.329   2.389   0.000   3.718
   47        1.327   2.387   0.000   3.714
   48        1.329   2.389   0.000   3.719
   49        1.330   2.385   0.000   3.715
   50        1.330   2.383   0.000   3.712
   51        1.328   2.387   0.000   3.715
   52        1.359   2.293   0.000   3.652
   53        1.329   2.376   0.000   3.706
   54        1.326   2.389   0.000   3.715
   55        1.327   2.389   0.000   3.716
--------------------------------------------------
tot         52.022 182.737 118.694 353.453
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.001
    3        0.000   0.000   0.000   0.000
    4        0.001   0.000   0.000   0.001
    5        0.000   0.000   0.000   0.001
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.007  -0.007
    9       -0.000   0.000   0.005   0.005
   10       -0.000   0.000   0.008   0.008
   11        0.000   0.000   0.046   0.046
   12        0.000   0.000   0.024   0.024
   13       -0.000   0.000   0.012   0.012
   14       -0.000  -0.000  -0.007  -0.007
   15       -0.000   0.000   0.009   0.009
   16        0.000  -0.000   0.004   0.004
   17       -0.000  -0.000  -0.005  -0.005
   18       -0.000  -0.000  -0.004  -0.004
   19        0.000   0.000   0.016   0.017
   20       -0.000  -0.000  -0.004  -0.004
   21       -0.000  -0.000  -0.005  -0.005
   22       -0.000   0.000   0.008   0.008
   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  -0.001   0.000  -0.001
   27        0.000  -0.001   0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29        0.001  -0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.001
   31       -0.000  -0.001   0.000  -0.001
   32        0.000  -0.000   0.000   0.000
   33        0.000  -0.000   0.000  -0.000
   34        0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.001   0.000  -0.001
   37        0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000   0.000  -0.000
   40        0.001  -0.000   0.000   0.000
   41       -0.000   0.000   0.000  -0.000
   42        0.001  -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        0.001  -0.001   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          0.009  -0.007   0.120   0.122
 
    CHARGE:  cpu time    0.6658: real time    0.6695
    FORLOC:  cpu time    0.0532: real time    0.0534
    FORNL :  cpu time    3.5849: real time    3.6059
    STRESS:  cpu time   10.7215: real time   10.7851
    FORCOR:  cpu time    0.3124: real time    0.3139
    FORHAR:  cpu time    0.0786: real time    0.0790
    MIXING:  cpu time    0.0097: 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   -9873.67630 -9873.67630 -9873.67630    46.34396   -46.34396    46.34396
  Hartree  7603.71195  7603.71195  7603.71195    26.66521   -26.66521    26.66521
  E(xc)   -2320.39376 -2320.39376 -2320.39376    -0.05887     0.05887    -0.05887
  Local   -5111.08311 -5111.08311 -5111.08311   -72.10730    72.10730   -72.10730
  n-local  1922.26037  1926.32156  1931.30614     1.44221    -1.46379     1.38596
  augment  1768.77619  1768.77619  1768.77619     0.35056    -0.35056     0.35056
  Kinetic  4719.17311  4741.29070  4747.97809    -1.59323     1.80978    -1.72255
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01874     0.01874     0.01874     0.91570    -0.91570     0.91570
  in kB       0.03391     0.03391     0.03391     1.65683    -1.65683     1.65683
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.602725095  9.602725095  9.602725095     0.104137106  0.104137106  0.104137106


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.394E+00 -.164E+01 -.164E+01   -.377E+00 0.163E+01 0.163E+01   -.377E-01 0.195E-01 0.195E-01   -.126E-03 -.545E-04 -.545E-04
   0.224E+01 0.279E+01 0.279E+01   -.253E+01 -.304E+01 -.304E+01   0.294E+00 0.277E+00 0.277E+00   0.791E-04 0.391E-04 0.391E-04
   0.164E+01 -.164E+01 -.394E+00   -.163E+01 0.163E+01 0.377E+00   -.195E-01 0.195E-01 0.377E-01   0.545E-04 -.545E-04 0.126E-03
   0.164E+01 -.394E+00 -.164E+01   -.163E+01 0.377E+00 0.163E+01   -.195E-01 0.377E-01 0.195E-01   0.545E-04 0.126E-03 -.545E-04
   -.279E+01 -.224E+01 0.279E+01   0.304E+01 0.253E+01 -.304E+01   -.277E+00 -.294E+00 0.277E+00   -.391E-04 -.791E-04 0.391E-04
   -.279E+01 0.279E+01 -.224E+01   0.304E+01 -.304E+01 0.253E+01   -.277E+00 0.277E+00 -.294E+00   -.391E-04 0.391E-04 -.791E-04
   -.814E+01 0.814E+01 0.814E+01   0.773E+01 -.773E+01 -.773E+01   0.110E+01 -.110E+01 -.110E+01   0.484E-04 -.484E-04 -.484E-04
   0.325E+02 0.195E+02 0.338E+02   -.327E+02 -.171E+02 -.339E+02   0.158E+00 -.234E+01 0.284E-01   -.632E-04 -.519E-03 0.631E-03
   -.432E+02 -.193E+02 0.432E+02   0.434E+02 0.168E+02 -.434E+02   -.212E+00 0.251E+01 0.212E+00   -.350E-03 -.589E-03 0.350E-03
   0.504E+01 -.504E+01 -.316E+01   -.488E+01 0.488E+01 0.429E+01   -.203E+00 0.203E+00 -.112E+01   0.861E-03 -.861E-03 0.645E-04
   0.308E+01 -.308E+01 -.308E+01   -.325E+01 0.325E+01 0.325E+01   0.165E+00 -.165E+00 -.165E+00   -.281E-03 0.281E-03 0.281E-03
   0.408E+02 -.408E+02 -.244E+02   -.409E+02 0.409E+02 0.214E+02   0.130E+00 -.130E+00 0.303E+01   -.110E-03 0.110E-03 -.723E-04
   -.432E+02 0.432E+02 -.193E+02   0.434E+02 -.434E+02 0.168E+02   -.212E+00 0.212E+00 0.251E+01   -.350E-03 0.350E-03 -.589E-03
   -.195E+02 -.325E+02 0.338E+02   0.171E+02 0.327E+02 -.339E+02   0.234E+01 -.158E+00 0.284E-01   0.519E-03 0.632E-04 0.631E-03
   0.193E+02 0.432E+02 0.432E+02   -.168E+02 -.434E+02 -.434E+02   -.251E+01 0.212E+00 0.212E+00   0.589E-03 0.350E-03 0.350E-03
   0.504E+01 -.316E+01 -.504E+01   -.488E+01 0.429E+01 0.488E+01   -.203E+00 -.112E+01 0.203E+00   0.861E-03 0.645E-04 -.861E-03
   -.195E+02 0.338E+02 -.325E+02   0.171E+02 -.339E+02 0.327E+02   0.234E+01 0.284E-01 -.158E+00   0.519E-03 0.631E-03 0.632E-04
   0.325E+02 0.338E+02 0.195E+02   -.327E+02 -.339E+02 -.171E+02   0.158E+00 0.284E-01 -.234E+01   -.632E-04 0.631E-03 -.519E-03
   0.408E+02 -.244E+02 -.408E+02   -.409E+02 0.214E+02 0.409E+02   0.130E+00 0.303E+01 -.130E+00   -.110E-03 -.723E-04 0.110E-03
   -.338E+02 -.325E+02 0.195E+02   0.339E+02 0.327E+02 -.171E+02   -.284E-01 -.158E+00 -.234E+01   -.631E-03 0.632E-04 -.519E-03
   -.338E+02 0.195E+02 -.325E+02   0.339E+02 -.171E+02 0.327E+02   -.284E-01 -.234E+01 -.158E+00   -.631E-03 -.519E-03 0.632E-04
   0.316E+01 -.504E+01 -.504E+01   -.429E+01 0.488E+01 0.488E+01   0.112E+01 0.203E+00 0.203E+00   -.645E-04 -.861E-03 -.861E-03
   0.244E+02 -.408E+02 -.408E+02   -.214E+02 0.409E+02 0.409E+02   -.303E+01 -.130E+00 -.130E+00   0.723E-04 0.110E-03 0.110E-03
   -.181E+03 -.183E+03 0.181E+03   0.181E+03 0.182E+03 -.181E+03   -.166E+00 0.702E+00 0.166E+00   0.174E-03 -.191E-03 -.174E-03
   0.192E+03 -.192E+03 0.197E+03   -.192E+03 0.192E+03 -.196E+03   0.104E+00 -.104E+00 -.283E+00   0.968E-05 -.968E-05 0.173E-03
   0.200E+03 -.200E+03 -.200E+03   -.200E+03 0.200E+03 0.200E+03   0.193E+00 -.193E+00 -.193E+00   0.584E-03 -.584E-03 -.584E-03
   -.197E+03 -.192E+03 -.192E+03   0.196E+03 0.192E+03 0.192E+03   0.283E+00 -.104E+00 -.104E+00   -.173E-03 -.968E-05 -.968E-05
   -.181E+03 0.181E+03 -.183E+03   0.181E+03 -.181E+03 0.182E+03   -.166E+00 0.166E+00 0.702E+00   0.174E-03 -.174E-03 -.191E-03
   0.192E+03 0.197E+03 -.192E+03   -.192E+03 -.196E+03 0.192E+03   0.104E+00 -.283E+00 -.104E+00   0.968E-05 0.173E-03 -.968E-05
   0.183E+03 0.181E+03 0.181E+03   -.182E+03 -.181E+03 -.181E+03   -.702E+00 0.166E+00 0.166E+00   0.191E-03 -.174E-03 -.174E-03
   -.223E+03 0.223E+03 0.223E+03   0.227E+03 -.227E+03 -.227E+03   -.340E+01 0.340E+01 0.340E+01   -.997E-04 0.997E-04 0.997E-04
   -.178E+03 -.172E+03 0.188E+03   0.178E+03 0.173E+03 -.188E+03   -.925E-01 -.560E-01 -.331E+00   -.153E-03 0.238E-03 -.309E-03
   -.187E+03 -.193E+03 -.197E+03   0.187E+03 0.193E+03 0.197E+03   -.140E+00 -.125E+00 0.317E+00   0.289E-03 0.184E-03 -.134E-03
   -.178E+03 0.188E+03 -.172E+03   0.178E+03 -.188E+03 0.173E+03   -.925E-01 -.331E+00 -.560E-01   -.153E-03 -.309E-03 0.238E-03
   -.187E+03 0.197E+03 0.187E+03   0.187E+03 -.197E+03 -.187E+03   -.185E+00 -.290E+00 0.185E+00   0.488E-03 0.354E-03 -.488E-03
   0.191E+03 0.193E+03 0.193E+03   -.191E+03 -.193E+03 -.193E+03   -.156E+00 -.602E-01 -.602E-01   0.336E-03 -.149E-04 -.149E-04
   0.219E+03 0.224E+03 -.219E+03   -.223E+03 -.227E+03 0.223E+03   0.334E+01 0.337E+01 -.334E+01   -.336E-03 0.516E-04 0.336E-03
   0.191E+03 -.175E+03 -.175E+03   -.190E+03 0.175E+03 0.175E+03   -.468E+00 -.113E+00 -.113E+00   0.129E-03 0.339E-03 0.339E-03
   0.197E+03 -.193E+03 0.187E+03   -.197E+03 0.193E+03 -.187E+03   -.317E+00 -.125E+00 0.140E+00   0.134E-03 0.184E-03 -.289E-03
   -.193E+03 -.191E+03 0.193E+03   0.193E+03 0.191E+03 -.193E+03   0.602E-01 0.156E+00 -.602E-01   0.149E-04 -.336E-03 -.149E-04
   -.187E+03 0.187E+03 0.197E+03   0.187E+03 -.187E+03 -.197E+03   -.185E+00 0.185E+00 -.290E+00   0.488E-03 -.488E-03 0.354E-03
   0.172E+03 0.178E+03 0.188E+03   -.173E+03 -.178E+03 -.188E+03   0.560E-01 0.925E-01 -.331E+00   -.238E-03 0.153E-03 -.309E-03
   0.219E+03 -.219E+03 0.224E+03   -.223E+03 0.223E+03 -.227E+03   0.334E+01 -.334E+01 0.337E+01   -.336E-03 0.336E-03 0.516E-04
   0.175E+03 -.191E+03 -.175E+03   -.175E+03 0.190E+03 0.175E+03   0.113E+00 0.468E+00 -.113E+00   -.339E-03 -.129E-03 0.339E-03
   0.197E+03 0.187E+03 -.193E+03   -.197E+03 -.187E+03 0.193E+03   -.317E+00 0.140E+00 -.125E+00   0.134E-03 -.289E-03 0.184E-03
   -.188E+03 0.178E+03 -.172E+03   0.188E+03 -.178E+03 0.173E+03   0.331E+00 0.925E-01 -.560E-01   0.309E-03 0.153E-03 0.238E-03
   -.187E+03 -.197E+03 -.193E+03   0.187E+03 0.197E+03 0.193E+03   -.140E+00 0.317E+00 -.125E+00   0.289E-03 -.134E-03 0.184E-03
   -.188E+03 -.172E+03 0.178E+03   0.188E+03 0.173E+03 -.178E+03   0.331E+00 -.560E-01 0.925E-01   0.309E-03 0.238E-03 0.153E-03
   0.175E+03 -.175E+03 -.191E+03   -.175E+03 0.175E+03 0.190E+03   0.113E+00 -.113E+00 0.468E+00   -.339E-03 0.339E-03 -.129E-03
   -.193E+03 0.193E+03 -.191E+03   0.193E+03 -.193E+03 0.191E+03   0.602E-01 -.602E-01 0.156E+00   0.149E-04 -.149E-04 -.336E-03
   0.172E+03 0.188E+03 0.178E+03   -.173E+03 -.188E+03 -.178E+03   0.560E-01 -.331E+00 0.925E-01   -.238E-03 -.309E-03 0.153E-03
   -.224E+03 -.219E+03 -.219E+03   0.227E+03 0.223E+03 0.223E+03   -.337E+01 -.334E+01 -.334E+01   -.516E-04 0.336E-03 0.336E-03
   -.197E+03 0.187E+03 0.187E+03   0.197E+03 -.187E+03 -.187E+03   0.290E+00 0.185E+00 0.185E+00   -.354E-03 -.488E-03 -.488E-03
   0.193E+03 0.187E+03 -.197E+03   -.193E+03 -.187E+03 0.197E+03   0.125E+00 0.140E+00 0.317E+00   -.184E-03 -.289E-03 -.134E-03
   0.193E+03 -.197E+03 0.187E+03   -.193E+03 0.197E+03 -.187E+03   0.125E+00 0.317E+00 0.140E+00   -.184E-03 -.134E-03 -.289E-03
 -----------------------------------------------------------------------------------------------
   -.112E-01 0.112E-01 0.112E-01   0.796E-12 0.426E-12 0.227E-12   0.639E-02 -.639E-02 -.639E-02   0.170E-02 -.170E-02 -.170E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00017     -0.00204     -0.00204        -0.020595      0.009798      0.009798
      2.38521      7.19642      7.19642         0.004799      0.028238      0.028238
      4.80340     -0.00204      4.80119        -0.009798      0.009798      0.020595
      4.80340      4.80119     -0.00204        -0.009798      0.020595      0.009798
      7.20767      2.41615      7.19642        -0.028238     -0.004799      0.028238
      7.20767      7.19642      2.41615        -0.028238      0.028238     -0.004799
      2.15103      2.65033      2.65033         0.688720     -0.688720     -0.688720
      1.21218      1.20334      6.04092         0.003287      0.019247     -0.001138
      8.37901      8.38913      6.02508        -0.013959     -0.009702      0.013959
      3.60198      1.19939      8.43128        -0.041728      0.041728      0.006686
      5.99727      8.40682      8.40682        -0.007411      0.007411      0.007411
      1.22127      3.58009      8.37982        -0.010579      0.010579      0.034384
      8.37901      6.02508      8.38913        -0.013959      0.013959     -0.009702
      3.59802      3.58918      6.04092        -0.019247     -0.003287     -0.001138
      6.01495      6.02508      6.02508         0.009702      0.013959      0.013959
      3.60198      8.43128      1.19939        -0.041728      0.006686      0.041728
      3.59802      6.04092      3.58918        -0.019247     -0.001138     -0.003287
      1.21218      6.04092      1.20334         0.003287     -0.001138      0.019247
      1.22127      8.37982      3.58009        -0.010579      0.034384      0.010579
      8.36316      3.58918      1.20334         0.001138     -0.003287      0.019247
      8.36316      1.20334      3.58918         0.001138      0.019247     -0.003287
      5.97281      1.19939      1.19939        -0.006686      0.041728      0.041728
      6.02426      3.58009      3.58009        -0.034384      0.010579      0.010579
      1.01201      1.07655      3.78935         0.057712      0.055842     -0.057712
      6.12768      8.27640      6.14391        -0.004682      0.004682      0.007507
      3.67208      1.12928      1.12928        -0.046584      0.046584      0.046584
      8.26018      8.27640      8.27640        -0.007507      0.004682      0.004682
      1.01201      3.78935      1.07655         0.057712     -0.057712      0.055842
      6.12768      6.14391      8.27640        -0.004682      0.007507      0.004682
      3.72481      3.78935      3.78935        -0.055842     -0.057712     -0.057712
      8.24085      6.16324      6.16324         0.007990     -0.007990     -0.007990
      1.05874      5.86719      8.50536        -0.016390      0.007729      0.002244
      3.47675      8.28575      3.45404        -0.021940      0.010777      0.028192
      1.05874      8.50536      5.86719        -0.016390      0.002244      0.007729
      3.47864      6.14689      1.32272        -0.005640      0.047363      0.005640
      3.72607      8.53644      8.53644        -0.017666      0.032160      0.032160
      1.36775      6.15000      3.43362         0.006311      0.076094     -0.006311
      3.71466      5.87780      5.87780         0.006844      0.014107      0.014107
      1.34732      8.28575      1.32462        -0.028192      0.010777      0.021940
      5.86765      1.07529      8.53644        -0.032160      0.017666      0.032160
      3.47864      1.32272      6.14689        -0.005640      0.005640      0.047363
      8.53689      3.74263      8.50536        -0.007729      0.016390      0.002244
      1.36775      3.43362      6.15000         0.006311     -0.006311      0.076094
      8.52629      1.08671      5.87780        -0.014107     -0.006844      0.014107
      1.34732      1.32462      8.28575        -0.028192      0.021940      0.010777
      5.89873      3.74263      5.86719        -0.002244      0.016390      0.007729
      3.47675      3.45404      8.28575        -0.021940      0.028192      0.010777
      5.89873      5.86719      3.74263        -0.002244      0.007729      0.016390
      8.52629      5.87780      1.08671        -0.014107      0.014107     -0.006844
      5.86765      8.53644      1.07529        -0.032160      0.032160      0.017666
      8.53689      8.50536      3.74263        -0.007729      0.002244      0.016390
      8.25409      3.43362      3.43362        -0.076094     -0.006311     -0.006311
      8.25719      1.32272      1.32272        -0.047363      0.005640      0.005640
      6.11834      1.32462      3.45404        -0.010777      0.021940      0.028192
      6.11834      3.45404      1.32462        -0.010777      0.028192      0.021940
 -----------------------------------------------------------------------------------
    total drift:                               -0.003116      0.003114      0.003114


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.97056898 eV

  energy  without entropy=     -299.97056898  energy(sigma->0) =     -299.97056898
 
 d Force = 0.1008162E-01[ 0.826E-02, 0.119E-01]  d Energy = 0.1069088E-01-0.609E-03
 d Force = 0.1298215E+01[ 0.127E+01, 0.133E+01]  d Ewald  = 0.1298251E+01-0.355E-04


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


    POTLOK:  cpu time    0.2913: real time    0.2927


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


  energy of chain is (eV)         0.000000 for this image         0.000000
  tangential force (eV/A)        -1.183080
  left and right image   0.441392  0.436390 A
 TANGENT                                        CHAIN-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00239     -0.00247     -0.00247         0.002826     -0.002919     -0.002919
     -0.00075      0.01318      0.01318        -0.000893      0.015598      0.015598
      0.00247     -0.00247     -0.00239         0.002919     -0.002919     -0.002826
      0.00247     -0.00239     -0.00247         0.002919     -0.002826     -0.002919
     -0.01318      0.00075      0.01318        -0.015598      0.000893      0.015598
     -0.01318      0.01318      0.00075        -0.015598      0.015598      0.000893
     -0.56320      0.56320      0.56320        -0.666307      0.666307      0.666307
     -0.01395     -0.01895      0.01465        -0.016499     -0.022416      0.017331
     -0.00224     -0.00185      0.00224        -0.002653     -0.002184      0.002653
      0.01132     -0.01132      0.02650         0.013393     -0.013393      0.031350
      0.00114     -0.00114     -0.00114         0.001351     -0.001351     -0.001351
     -0.00027      0.00027     -0.02343        -0.000322      0.000322     -0.027716
     -0.00224      0.00224     -0.00185        -0.002653      0.002653     -0.002184
      0.01895      0.01395      0.01465         0.022416      0.016499      0.017331
      0.00185      0.00224      0.00224         0.002184      0.002653      0.002653
      0.01132      0.02650     -0.01132         0.013393      0.031350     -0.013393
      0.01895      0.01465      0.01395         0.022416      0.017331      0.016499
     -0.01395      0.01465     -0.01895        -0.016499      0.017331     -0.022416
     -0.00027     -0.02343      0.00027        -0.000322     -0.027716      0.000322
     -0.01465      0.01395     -0.01895        -0.017331      0.016499     -0.022416
     -0.01465     -0.01895      0.01395        -0.017331     -0.022416      0.016499
     -0.02650     -0.01132     -0.01132        -0.031350     -0.013393     -0.013393
      0.02343      0.00027      0.00027         0.027716      0.000322      0.000322
     -0.05764     -0.03758      0.05764        -0.068189     -0.044457      0.068189
      0.00006     -0.00006     -0.00154         0.000072     -0.000072     -0.001821
     -0.00375      0.00375      0.00375        -0.004442      0.004442      0.004442
      0.00154     -0.00006     -0.00006         0.001821     -0.000072     -0.000072
     -0.05764      0.05764     -0.03758        -0.068189      0.068189     -0.044457
      0.00006     -0.00154     -0.00006         0.000072     -0.001821     -0.000072
      0.03758      0.05764      0.05764         0.044457      0.068189      0.068189
      0.00037     -0.00037     -0.00037         0.000438     -0.000438     -0.000438
     -0.00273      0.00562     -0.00936        -0.003231      0.006654     -0.011068
      0.00184      0.00895     -0.00901         0.002172      0.010592     -0.010658
     -0.00273     -0.00936      0.00562        -0.003231     -0.011068      0.006654
      0.00329     -0.00348     -0.00329         0.003892     -0.004119     -0.003892
      0.00891      0.00593      0.00593         0.010537      0.007010      0.007010
      0.00893     -0.05332     -0.00893         0.010565     -0.063083     -0.010565
      0.00722      0.02031      0.02031         0.008543      0.024030      0.024030
      0.00901      0.00895     -0.00184         0.010658      0.010592     -0.002172
     -0.00593     -0.00891      0.00593        -0.007010     -0.010537      0.007010
      0.00329     -0.00329     -0.00348         0.003892     -0.003892     -0.004119
     -0.00562      0.00273     -0.00936        -0.006654      0.003231     -0.011068
      0.00893     -0.00893     -0.05332         0.010565     -0.010565     -0.063083
     -0.02031     -0.00722      0.02031        -0.024030     -0.008543      0.024030
      0.00901     -0.00184      0.00895         0.010658     -0.002172      0.010592
      0.00936      0.00273      0.00562         0.011068      0.003231      0.006654
      0.00184     -0.00901      0.00895         0.002172     -0.010658      0.010592
      0.00936      0.00562      0.00273         0.011068      0.006654      0.003231
     -0.02031      0.02031     -0.00722        -0.024030      0.024030     -0.008543
     -0.00593      0.00593     -0.00891        -0.007010      0.007010     -0.010537
     -0.00562     -0.00936      0.00273        -0.006654     -0.011068      0.003231
      0.05332     -0.00893     -0.00893         0.063083     -0.010565     -0.010565
      0.00348     -0.00329     -0.00329         0.004119     -0.003892     -0.003892
     -0.00895     -0.00184     -0.00901        -0.010592     -0.002172     -0.010658
     -0.00895     -0.00901     -0.00184        -0.010592     -0.010658     -0.002172
 -----------------------------------------------------------------------------------
 CHAIN + TOTAL  (eV/Angst)
 ----------------------------------------------
     -0.01777      0.00688      0.00688
      0.00391      0.04384      0.04384
     -0.00688      0.00688      0.01777
     -0.00688      0.01777      0.00688
     -0.04384     -0.00391      0.04384
     -0.04384      0.04384     -0.00391
      0.02241     -0.02241     -0.02241
     -0.01321     -0.00317      0.01619
     -0.01661     -0.01189      0.01661
     -0.02834      0.02834      0.03804
     -0.00606      0.00606      0.00606
     -0.01090      0.01090      0.00667
     -0.01661      0.01661     -0.01189
      0.00317      0.01321      0.01619
      0.01189      0.01661      0.01661
     -0.02834      0.03804      0.02834
      0.00317      0.01619      0.01321
     -0.01321      0.01619     -0.00317
     -0.01090      0.00667      0.01090
     -0.01619      0.01321     -0.00317
     -0.01619     -0.00317      0.01321
     -0.03804      0.02834      0.02834
     -0.00667      0.01090      0.01090
     -0.01048      0.01138      0.01048
     -0.00461      0.00461      0.00569
     -0.05103      0.05103      0.05103
     -0.00569      0.00461      0.00461
     -0.01048      0.01048      0.01138
     -0.00461      0.00569      0.00461
     -0.01138      0.01048      0.01048
      0.00843     -0.00843     -0.00843
     -0.01962      0.01438     -0.00882
     -0.01977      0.02137      0.01753
     -0.01962     -0.00882      0.01438
     -0.00175      0.04324      0.00175
     -0.00713      0.03917      0.03917
      0.01688      0.01301     -0.01688
      0.01539      0.03814      0.03814
     -0.01753      0.02137      0.01977
     -0.03917      0.00713      0.03917
     -0.00175      0.00175      0.04324
     -0.01438      0.01962     -0.00882
      0.01688     -0.01688      0.01301
     -0.03814     -0.01539      0.03814
     -0.01753      0.01977      0.02137
      0.00882      0.01962      0.01438
     -0.01977      0.01753      0.02137
      0.00882      0.01438      0.01962
     -0.03814      0.03814     -0.01539
     -0.03917      0.03917      0.00713
     -0.01438     -0.00882      0.01962
     -0.01301     -0.01688     -0.01688
     -0.04324      0.00175      0.00175
     -0.02137      0.01977      0.01753
     -0.02137      0.01753      0.01977
 ----------------------------------------------
 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    0.0812: real time    0.0838
    FEWALD:  cpu time    0.0019: real time    0.0019

 real space projection operators:
  total allocation   :      16206.33 KBytes
  max/ min on nodes  :       1383.50       1318.88

    ORTHCH:  cpu time    1.9013: real time    1.9172
     LOOP+:  cpu time  316.1996: real time  318.1469


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


    POTLOK:  cpu time    0.3637: real time    0.3672
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time   25.8081: real time   25.9673
 BZINTS: Fermi energy:  6.990064;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532315
       DOS:  cpu time    0.0032: real time    0.0033
    CHARGE:  cpu time    0.6868: real time    0.6902
    MIXING:  cpu time    0.0053: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time   26.8931: real time   27.0594

 eigenvalue-minimisations  :  7704
 total energy-change (2. order) : 0.4788721E-01  (-0.1414248E+00)
 number of electron     452.9999990 magnetization       0.1382227
 augmentation part      131.9964017 magnetization       0.0955984

 Broyden mixing:
  rms(total) = 0.68353E-01    rms(broyden)= 0.67996E-01
  rms(prec ) = 0.72380E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29621.06486815
  -Hartree energ DENC   =    -22810.94059925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.44959758
  PAW double counting   =     63354.61107044   -66198.43421252
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.54965250
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.92268234 eV

  energy without entropy =     -299.92268234  energy(sigma->0) =     -299.92268234


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




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


    POTLOK:  cpu time    0.2823: real time    0.2844
    SETDIJ:  cpu time    0.0272: real time    0.0273
     EDDAV:  cpu time   19.5331: real time   19.6471
 BZINTS: Fermi energy:  6.990321;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.533409
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6836: real time    0.6869
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time   20.5355: real time   20.6551

 eigenvalue-minimisations  :  5445
 total energy-change (2. order) :-0.5721557E-01  (-0.5741211E-01)
 number of electron     452.9999990 magnetization       0.1353201
 augmentation part      131.9958096 magnetization       0.0998399

 Broyden mixing:
  rms(total) = 0.52185E-01    rms(broyden)= 0.52152E-01
  rms(prec ) = 0.69715E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6110
  0.6110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29621.06486815
  -Hartree energ DENC   =    -22810.89975567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.44960918
  PAW double counting   =     63365.66447853   -66209.48167767
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.65366618
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97989790 eV

  energy without entropy =     -299.97989790  energy(sigma->0) =     -299.97989790


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




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


    POTLOK:  cpu time    0.3051: real time    0.3070
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time   22.1829: real time   22.3208
 BZINTS: Fermi energy:  6.987472;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.527234
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6978: real time    0.7017
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time   23.2228: real time   23.3667

 eigenvalue-minimisations  :  6424
 total energy-change (2. order) :-0.2592283E-02  (-0.6171242E-02)
 number of electron     452.9999990 magnetization       0.1344558
 augmentation part      131.9979836 magnetization       0.0899631

 Broyden mixing:
  rms(total) = 0.11831E+00    rms(broyden)= 0.11824E+00
  rms(prec ) = 0.17152E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4383
  0.7348  0.1417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29621.06486815
  -Hartree energ DENC   =    -22810.84804190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.44848610
  PAW double counting   =     63363.38000095   -66207.19666716
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.70738208
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98249019 eV

  energy without entropy =     -299.98249019  energy(sigma->0) =     -299.98249019


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




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


    POTLOK:  cpu time    0.3154: real time    0.3176
    SETDIJ:  cpu time    0.0272: real time    0.0274
     EDDAV:  cpu time   21.2753: real time   21.4046
 BZINTS: Fermi energy:  6.989509;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532011
       DOS:  cpu time    0.0027: real time    0.0027
    CHARGE:  cpu time    0.6868: real time    0.6905
    MIXING:  cpu time    0.0063: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time   22.3138: real time   22.4492

 eigenvalue-minimisations  :  6080
 total energy-change (2. order) : 0.3679023E-02  (-0.2499388E-02)
 number of electron     452.9999990 magnetization       0.1333810
 augmentation part      131.9990753 magnetization       0.0943963

 Broyden mixing:
  rms(total) = 0.27434E-01    rms(broyden)= 0.27316E-01
  rms(prec ) = 0.33729E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3935
  0.6329  0.4064  0.1413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29621.06486815
  -Hartree energ DENC   =    -22810.88105902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.44948686
  PAW double counting   =     63362.28690437   -66206.10975191
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.66550537
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97881117 eV

  energy without entropy =     -299.97881117  energy(sigma->0) =     -299.97881117


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




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


    POTLOK:  cpu time    0.3014: real time    0.3033
    SETDIJ:  cpu time    0.0276: real time    0.0278
     EDDAV:  cpu time   22.1300: real time   22.2632
 BZINTS: Fermi energy:  6.990317;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.533001
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7116: real time    0.7165
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time   23.1809: real time   23.3210

 eigenvalue-minimisations  :  6424
 total energy-change (2. order) :-0.1073413E-02  (-0.2487480E-03)
 number of electron     452.9999990 magnetization       0.1295276
 augmentation part      131.9963419 magnetization       0.0913189

 Broyden mixing:
  rms(total) = 0.28107E-01    rms(broyden)= 0.28094E-01
  rms(prec ) = 0.35926E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4223
  0.6722  0.6722  0.2122  0.1328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29621.06486815
  -Hartree energ DENC   =    -22810.95747979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45158130
  PAW double counting   =     63361.80631290   -66205.64138448
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.58002842
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97988458 eV

  energy without entropy =     -299.97988458  energy(sigma->0) =     -299.97988458


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




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


    POTLOK:  cpu time    0.3168: real time    0.3188
    SETDIJ:  cpu time    0.0275: real time    0.0276
     EDDAV:  cpu time   21.8490: real time   21.9773
 BZINTS: Fermi energy:  6.990322;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532672
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.7184: real time    0.7230
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time   22.9223: real time   23.0574

 eigenvalue-minimisations  :  6360
 total energy-change (2. order) : 0.6016481E-03  (-0.1613230E-03)
 number of electron     452.9999990 magnetization       0.1202033
 augmentation part      131.9922504 magnetization       0.0842851

 Broyden mixing:
  rms(total) = 0.14387E-01    rms(broyden)= 0.14374E-01
  rms(prec ) = 0.15786E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7032
  1.2782  1.2782  0.6581  0.1691  0.1324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29621.06486815
  -Hartree energ DENC   =    -22811.05644370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45441059
  PAW double counting   =     63360.26197744   -66204.11147203
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.46886914
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97928293 eV

  energy without entropy =     -299.97928293  energy(sigma->0) =     -299.97928293


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




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


    POTLOK:  cpu time    0.3239: real time    0.3261
    SETDIJ:  cpu time    0.0274: real time    0.0275
     EDDAV:  cpu time   23.2463: real time   23.3827
 BZINTS: Fermi energy:  6.989248;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532749
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.7140: real time    0.7179
    MIXING:  cpu time    0.0081: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time   24.3227: real time   24.4654

 eigenvalue-minimisations  :  6832
 total energy-change (2. order) :-0.3544790E-03  (-0.5621383E-04)
 number of electron     452.9999990 magnetization       0.1155029
 augmentation part      132.0083496 magnetization       0.0836171

 Broyden mixing:
  rms(total) = 0.12229E-01    rms(broyden)= 0.12220E-01
  rms(prec ) = 0.16798E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7425
  1.4752  1.4752  0.7004  0.5023  0.1323  0.1695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29621.06486815
  -Hartree energ DENC   =    -22810.63760932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.44226407
  PAW double counting   =     63357.44903382   -66201.21530685
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.95913304
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97963741 eV

  energy without entropy =     -299.97963741  energy(sigma->0) =     -299.97963741


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




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


    POTLOK:  cpu time    0.3200: real time    0.3222
    SETDIJ:  cpu time    0.0279: real time    0.0280
     EDDAV:  cpu time   21.4391: real time   21.5693
 BZINTS: Fermi energy:  6.989814;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532958
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.7162: real time    0.7202
    MIXING:  cpu time    0.0093: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time   22.5156: real time   22.6523

 eigenvalue-minimisations  :  6192
 total energy-change (2. order) : 0.2066427E-04  (-0.5253582E-04)
 number of electron     452.9999990 magnetization       0.1075348
 augmentation part      131.9991435 magnetization       0.0773220

 Broyden mixing:
  rms(total) = 0.91026E-02    rms(broyden)= 0.90925E-02
  rms(prec ) = 0.12514E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7840
  2.3058  1.0309  1.0309  0.6349  0.1323  0.1683  0.1845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29621.06486815
  -Hartree energ DENC   =    -22810.90616816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.44985444
  PAW double counting   =     63357.05270028   -66200.86342210
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.65369511
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97961675 eV

  energy without entropy =     -299.97961675  energy(sigma->0) =     -299.97961675


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




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


    POTLOK:  cpu time    0.3203: real time    0.3224
    SETDIJ:  cpu time    0.0276: real time    0.0278
     EDDAV:  cpu time   20.0119: real time   20.1353
 BZINTS: Fermi energy:  6.990946;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532748
       DOS:  cpu time    0.0031: real time    0.0032
    CHARGE:  cpu time    0.7039: real time    0.7083
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time   21.0754: real time   21.2055

 eigenvalue-minimisations  :  5880
 total energy-change (2. order) : 0.1667461E-03  (-0.2203440E-04)
 number of electron     452.9999990 magnetization       0.1033696
 augmentation part      131.9863604 magnetization       0.0755446

 Broyden mixing:
  rms(total) = 0.52319E-02    rms(broyden)= 0.52248E-02
  rms(prec ) = 0.69627E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7631
  2.5075  1.0377  1.0377  0.6307  0.4127  0.1323  0.1681  0.1785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29621.06486815
  -Hartree energ DENC   =    -22811.24471154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45937085
  PAW double counting   =     63356.81338049   -66200.68332051
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.26528318
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97945000 eV

  energy without entropy =     -299.97945000  energy(sigma->0) =     -299.97945000


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




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


    POTLOK:  cpu time    0.3151: real time    0.3172
    SETDIJ:  cpu time    0.0270: real time    0.0272
     EDDAV:  cpu time   17.2387: real time   17.3412
 BZINTS: Fermi energy:  6.990284;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.533106
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6990: real time    0.7026
    MIXING:  cpu time    0.0087: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time   18.2917: real time   18.4001

 eigenvalue-minimisations  :  5192
 total energy-change (2. order) :-0.2924871E-03  (-0.7392284E-05)
 number of electron     452.9999990 magnetization       0.0999571
 augmentation part      131.9947886 magnetization       0.0732164

 Broyden mixing:
  rms(total) = 0.41628E-02    rms(broyden)= 0.41593E-02
  rms(prec ) = 0.54492E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7680
  2.6625  1.1151  1.1151  0.6658  0.6658  0.1323  0.2171  0.1723  0.1659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29621.06486815
  -Hartree energ DENC   =    -22810.99950024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45237721
  PAW double counting   =     63356.35174764   -66200.17979479
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.54568622
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97974249 eV

  energy without entropy =     -299.97974249  energy(sigma->0) =     -299.97974249


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




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


    POTLOK:  cpu time    0.2961: real time    0.2981
    SETDIJ:  cpu time    0.0271: real time    0.0272
     EDDAV:  cpu time   13.1579: real time   13.2431
 BZINTS: Fermi energy:  6.989804;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532770
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6774: real time    0.6816
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time   14.1692: real time   14.2609

 eigenvalue-minimisations  :  4040
 total energy-change (2. order) : 0.2313570E-03  (-0.3595784E-05)
 number of electron     452.9999990 magnetization       0.0883717
 augmentation part      131.9992522 magnetization       0.0624029

 Broyden mixing:
  rms(total) = 0.28731E-02    rms(broyden)= 0.28711E-02
  rms(prec ) = 0.34126E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8362
  3.0781  1.4031  1.4031  0.7428  0.7428  0.3462  0.1323  0.1842  0.1693  0.1604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29621.06486815
  -Hartree energ DENC   =    -22810.88188307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.44910545
  PAW double counting   =     63356.09345253   -66199.90052634
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.68077361
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97951113 eV

  energy without entropy =     -299.97951113  energy(sigma->0) =     -299.97951113


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2883: real time    0.2902
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time   11.2130: real time   11.2904
 BZINTS: Fermi energy:  6.990118;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532910
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6762: real time    0.6802
    MIXING:  cpu time    0.0088: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time   12.2157: real time   12.2993

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.9751122E-04  (-0.2946091E-05)
 number of electron     452.9999990 magnetization       0.0725979
 augmentation part      131.9963075 magnetization       0.0495663

 Broyden mixing:
  rms(total) = 0.16966E-02    rms(broyden)= 0.16905E-02
  rms(prec ) = 0.17648E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9889
  4.1294  2.0784  1.1898  0.9458  0.9458  0.6111  0.3340  0.1323  0.1840  0.1690
  0.1588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29621.06486815
  -Hartree energ DENC   =    -22810.96903918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45163593
  PAW double counting   =     63355.96984389   -66199.79004566
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.58311752
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97960864 eV

  energy without entropy =     -299.97960864  energy(sigma->0) =     -299.97960864


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2792: real time    0.2811
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time   11.7511: real time   11.8288
 BZINTS: Fermi energy:  6.990097;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532888
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6772: real time    0.6813
    MIXING:  cpu time    0.0089: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time   12.7455: real time   12.8294

 eigenvalue-minimisations  :  3688
 total energy-change (2. order) : 0.1107848E-04  (-0.3785891E-05)
 number of electron     452.9999990 magnetization       0.0639753
 augmentation part      131.9962160 magnetization       0.0450441

 Broyden mixing:
  rms(total) = 0.11583E-02    rms(broyden)= 0.11426E-02
  rms(prec ) = 0.11926E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0681
  4.8536  2.3911  1.1563  1.1563  0.9856  0.6485  0.6485  0.3338  0.1323  0.1839
  0.1690  0.1589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29621.06486815
  -Hartree energ DENC   =    -22810.96815277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45145906
  PAW double counting   =     63355.94257769   -66199.76101942
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.58557603
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97959756 eV

  energy without entropy =     -299.97959756  energy(sigma->0) =     -299.97959756


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2799: real time    0.2818
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    9.8438: real time    9.9084
 BZINTS: Fermi energy:  6.990089;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532899
       DOS:  cpu time    0.0032: real time    0.0033
    CHARGE:  cpu time    0.6770: real time    0.6810
    MIXING:  cpu time    0.0097: real time    0.0098
    --------------------------------------------
      LOOP:  cpu time   10.8401: real time   10.9108

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.1363881E-04  (-0.1280001E-05)
 number of electron     452.9999990 magnetization       0.0577387
 augmentation part      131.9964140 magnetization       0.0409541

 Broyden mixing:
  rms(total) = 0.11435E-02    rms(broyden)= 0.11369E-02
  rms(prec ) = 0.12094E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0259
  4.9197  2.4108  1.1812  1.1812  0.9802  0.6283  0.6283  0.4281  0.3352  0.1323
  0.1839  0.1690  0.1589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29621.06486815
  -Hartree energ DENC   =    -22810.96422105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45125110
  PAW double counting   =     63355.99684977   -66199.81416710
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.59043783
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97961120 eV

  energy without entropy =     -299.97961120  energy(sigma->0) =     -299.97961120


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




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2781: real time    0.2799
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    9.5633: real time    9.6268
 BZINTS: Fermi energy:  6.990090;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532904
       DOS:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    9.8707: real time    9.9362

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.6819973E-05  (-0.3875898E-06)
 number of electron     452.9999990 magnetization       0.0577387
 augmentation part      131.9964140 magnetization       0.0409541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29621.06486815
  -Hartree energ DENC   =    -22810.96205507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45123114
  PAW double counting   =     63356.00122108   -66199.81988414
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.59124494
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.97961802 eV

  energy without entropy =     -299.97961802  energy(sigma->0) =     -299.97961802


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




 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 -74.4707       2 -74.3385       3 -74.4707       4 -74.4707       5 -74.3385
       6 -74.3385       7 -74.5162       8 -66.5847       9 -66.5652      10 -66.5673
      11 -66.5523      12 -66.5492      13 -66.5652      14 -66.5847      15 -66.5652
      16 -66.5673      17 -66.5847      18 -66.5847      19 -66.5492      20 -66.5847
      21 -66.5847      22 -66.5673      23 -66.5492      24 -85.5318      25 -85.6151
      26 -85.3176      27 -85.6151      28 -85.5318      29 -85.6151      30 -85.5318
      31 -85.0814      32 -85.4022      33 -85.6101      34 -85.4022      35 -85.5859
      36 -85.5271      37 -85.1163      38 -85.4095      39 -85.6101      40 -85.5271
      41 -85.5859      42 -85.4022      43 -85.1163      44 -85.4095      45 -85.6101
      46 -85.4022      47 -85.6101      48 -85.4022      49 -85.4095      50 -85.5271
      51 -85.4022      52 -85.1163      53 -85.5859      54 -85.6101      55 -85.6101
 
 
 
 E-fermi :   6.9901     XC(G=0): -10.6668     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6535      1.00000
      2     -51.6527      1.00000
      3     -51.6527      1.00000
      4     -51.6516      1.00000
      5     -51.6516      1.00000
      6     -51.6509      1.00000
      7     -51.6155      1.00000
      8     -51.6121      1.00000
      9     -51.6121      1.00000
     10     -51.6110      1.00000
     11     -51.6108      1.00000
     12     -51.6108      1.00000
     13     -51.6098      1.00000
     14     -51.6091      1.00000
     15     -51.6091      1.00000
     16     -51.6089      1.00000
     17     -51.6087      1.00000
     18     -51.6087      1.00000
     19     -51.6050      1.00000
     20     -51.6050      1.00000
     21     -51.6049      1.00000
     22     -51.6026      1.00000
     23     -51.6026      1.00000
     24     -51.6012      1.00000
     25     -51.5987      1.00000
     26     -51.5987      1.00000
     27     -51.5972      1.00000
     28     -51.5808      1.00000
     29     -51.5808      1.00000
     30     -51.5808      1.00000
     31     -51.5807      1.00000
     32     -51.5747      1.00000
     33     -51.5747      1.00000
     34     -51.5735      1.00000
     35     -51.5732      1.00000
     36     -51.5732      1.00000
     37     -51.5723      1.00000
     38     -51.5723      1.00000
     39     -51.5720      1.00000
     40     -51.5683      1.00000
     41     -51.5649      1.00000
     42     -51.5649      1.00000
     43     -51.5611      1.00000
     44     -51.5605      1.00000
     45     -51.5605      1.00000
     46     -51.5343      1.00000
     47     -51.5343      1.00000
     48     -51.5343      1.00000
     49      -8.7794      1.00000
     50      -7.9418      1.00000
     51      -7.9220      1.00000
     52      -7.9220      1.00000
     53      -7.8779      1.00000
     54      -7.8779      1.00000
     55      -7.7931      1.00000
     56      -7.1849      1.00000
     57      -6.9630      1.00000
     58      -6.9630      1.00000
     59      -6.8645      1.00000
     60      -6.8411      1.00000
     61      -6.8411      1.00000
     62      -6.7724      1.00000
     63      -6.7724      1.00000
     64      -6.7606      1.00000
     65      -6.7291      1.00000
     66      -6.7291      1.00000
     67      -6.6214      1.00000
     68      -6.4868      1.00000
     69      -6.4868      1.00000
     70      -6.4347      1.00000
     71      -6.3373      1.00000
     72      -6.3373      1.00000
     73      -6.1963      1.00000
     74      -6.1963      1.00000
     75      -6.1765      1.00000
     76      -6.1621      1.00000
     77      -6.0591      1.00000
     78      -5.8492      1.00000
     79      -5.8492      1.00000
     80      -5.8135      1.00000
     81      -1.5960      1.00000
     82      -0.7972      1.00000
     83      -0.2706      1.00000
     84      -0.2422      1.00000
     85      -0.2422      1.00000
     86      -0.0045      1.00000
     87      -0.0045      1.00000
     88       0.0992      1.00000
     89       0.1632      1.00000
     90       0.1632      1.00000
     91       0.4371      1.00000
     92       0.4371      1.00000
     93       0.4636      1.00000
     94       0.5607      1.00000
     95       0.5607      1.00000
     96       0.6131      1.00000
     97       0.9880      1.00000
     98       0.9880      1.00000
     99       1.0514      1.00000
    100       1.0514      1.00000
    101       1.0547      1.00000
    102       1.1410      1.00000
    103       1.1769      1.00000
    104       1.1769      1.00000
    105       1.4297      1.00000
    106       1.7687      1.00000
    107       1.7687      1.00000
    108       1.7931      1.00000
    109       1.8576      1.00000
    110       1.8576      1.00000
    111       1.8669      1.00000
    112       1.9188      1.00000
    113       1.9188      1.00000
    114       1.9519      1.00000
    115       1.9553      1.00000
    116       1.9553      1.00000
    117       1.9556      1.00000
    118       1.9825      1.00000
    119       1.9825      1.00000
    120       2.0420      1.00000
    121       2.0656      1.00000
    122       2.0656      1.00000
    123       2.0839      1.00000
    124       2.0974      1.00000
    125       2.0974      1.00000
    126       2.1451      1.00000
    127       2.2432      1.00000
    128       2.2670      1.00000
    129       2.2670      1.00000
    130       2.3626      1.00000
    131       2.3626      1.00000
    132       2.4964      1.00000
    133       2.4964      1.00000
    134       2.5171      1.00000
    135       2.5171      1.00000
    136       2.5752      1.00000
    137       2.8688      1.00000
    138       2.9004      1.00000
    139       2.9004      1.00000
    140       2.9243      1.00000
    141       2.9690      1.00000
    142       2.9690      1.00000
    143       2.9955      1.00000
    144       3.0101      1.00000
    145       3.0220      1.00000
    146       3.0220      1.00000
    147       3.0411      1.00000
    148       3.0411      1.00000
    149       3.0794      1.00000
    150       3.0794      1.00000
    151       3.0874      1.00000
    152       3.2204      1.00000
    153       3.2454      1.00000
    154       3.2454      1.00000
    155       3.4932      1.00000
    156       3.4932      1.00000
    157       3.5609      1.00000
    158       3.6401      1.00000
    159       3.8937      1.00000
    160       3.9528      1.00000
    161       3.9528      1.00000
    162       4.0835      1.00000
    163       4.0835      1.00000
    164       4.1312      1.00000
    165       4.1917      1.00000
    166       4.2265      1.00000
    167       4.2265      1.00000
    168       4.4523      1.00000
    169       4.4523      1.00000
    170       4.4584      1.00000
    171       4.7202      1.00000
    172       4.7340      1.00000
    173       4.7340      1.00000
    174       4.7881      1.00000
    175       4.7881      1.00000
    176       4.7982      1.00000
    177       5.1137      1.00000
    178       5.1137      1.00000
    179       5.1629      1.00000
    180       5.1644      1.00000
    181       5.1644      1.00000
    182       5.3162      1.00000
    183       5.3162      1.00000
    184       5.3227      1.00000
    185       5.3665      1.00000
    186       5.5714      1.00000
    187       5.5929      1.00000
    188       5.5929      1.00000
    189       5.6195      1.00000
    190       5.6195      1.00000
    191       5.6279      1.00000
    192       5.6322      1.00000
    193       5.6490      1.00000
    194       5.6490      1.00000
    195       5.6499      1.00000
    196       5.6579      1.00000
    197       5.6592      1.00000
    198       5.6592      1.00000
    199       5.6707      1.00000
    200       5.6707      1.00000
    201       5.6932      1.00000
    202       5.7010      1.00000
    203       5.7010      1.00000
    204       5.7445      1.00000
    205       5.7445      1.00000
    206       5.7778      1.00000
    207       5.7887      1.00000
    208       5.7887      1.00000
    209       5.7887      1.00000
    210       5.8825      1.00000
    211       5.9011      1.00000
    212       5.9011      1.00000
    213       6.0049      1.00000
    214       6.0049      1.00000
    215       6.0515      1.00000
    216       6.1506      1.00000
    217       6.1506      1.00000
    218       6.1595      1.00000
    219       6.2587      1.00000
    220       6.2787      1.00000
    221       6.2787      1.00000
    222       6.3722      1.00000
    223       6.3722      1.00000
    224       6.3767      1.00000
    225       6.5518      1.17307
    226       6.5717      1.21066
    227       6.5717      1.21617
    228       6.6144      1.20190
    229       6.6144      0.88866
    230       6.6293      0.82932
    231       6.7320      0.51057
    232       6.7320      0.41067
    233       6.7891      0.24253
    234       6.9558      0.00727
    235       6.9558      0.00680
    236       6.9877      0.00003
    237       7.9769      0.00000
    238       7.9769      0.00000
    239       7.9800      0.00000
    240       8.0086      0.00000
    241       8.0086      0.00000
    242       8.0365      0.00000
    243       8.0745      0.00000
    244       8.1085      0.00000
    245       8.1117      0.00000
    246       8.1117      0.00000
    247       8.1588      0.00000
    248       8.1588      0.00000
    249       8.2182      0.00000
    250       8.2182      0.00000
    251       8.2349      0.00000
    252       8.4243      0.00000
    253       8.4243      0.00000
    254       8.4532      0.00000
    255       8.4532      0.00000
    256       8.4907      0.00000
    257       8.8761      0.00000
    258       8.9350      0.00000
    259       9.1649      0.00000
    260       9.1649      0.00000
    261       9.7754      0.00000
    262      10.7753      0.00000
    263      10.9032      0.00000
    264      10.9032      0.00000
    265      11.0203      0.00000
    266      11.0203      0.00000
    267      11.0720      0.00000
    268      11.2662      0.00000
    269      11.2662      0.00000
    270      11.3384      0.00000
    271      11.3624      0.00000
    272      11.3624      0.00000
    273      11.7235      0.00000
    274      11.7235      0.00000
    275      11.7459      0.00000
    276      12.0065      0.00000
    277      12.0466      0.00000
    278      12.0466      0.00000
    279      12.1353      0.00000
    280      12.3952      0.00000
    281      12.4463      0.00000
    282      12.4463      0.00000
    283      12.4963      0.00000
    284      12.6926      0.00000
    285      12.6926      0.00000
    286      12.7027      0.00000
    287      12.8028      0.00000
    288      12.8028      0.00000
    289      12.9168      0.00000
    290      12.9948      0.00000
    291      12.9948      0.00000
    292      13.0168      0.00000
    293      13.0168      0.00000
    294      13.0547      0.00000
    295      13.0717      0.00000
    296      13.0717      0.00000
    297      13.0752      0.00000
    298      13.1232      0.00000
    299      13.1232      0.00000
    300      13.3138      0.00000
    301      13.3138      0.00000
    302      13.3667      0.00000
    303      13.5017      0.00000
    304      13.5017      0.00000
    305      13.6728      0.00000
    306      13.7226      0.00000
    307      13.7654      0.00000
    308      13.7654      0.00000
    309      13.9195      0.00000
    310      13.9195      0.00000
    311      14.7020      0.00000
    312      14.7020      0.00000
    313      14.8038      0.00000
    314      14.8297      0.00000
    315      14.8609      0.00000
    316      14.8609      0.00000
    317      14.8880      0.00000
    318      14.9430      0.00000
    319      14.9430      0.00000
    320      15.0386      0.00000
    321      15.2829      0.00000
    322      15.3009      0.00000
    323      15.3010      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6534      1.00000
      2     -51.6528      1.00000
      3     -51.6527      1.00000
      4     -51.6515      1.00000
      5     -51.6515      1.00000
      6     -51.6509      1.00000
      7     -51.6155      1.00000
      8     -51.6124      1.00000
      9     -51.6121      1.00000
     10     -51.6111      1.00000
     11     -51.6109      1.00000
     12     -51.6103      1.00000
     13     -51.6098      1.00000
     14     -51.6091      1.00000
     15     -51.6091      1.00000
     16     -51.6090      1.00000
     17     -51.6089      1.00000
     18     -51.6087      1.00000
     19     -51.6050      1.00000
     20     -51.6050      1.00000
     21     -51.6049      1.00000
     22     -51.6026      1.00000
     23     -51.6026      1.00000
     24     -51.6012      1.00000
     25     -51.5987      1.00000
     26     -51.5987      1.00000
     27     -51.5972      1.00000
     28     -51.5808      1.00000
     29     -51.5808      1.00000
     30     -51.5808      1.00000
     31     -51.5807      1.00000
     32     -51.5747      1.00000
     33     -51.5747      1.00000
     34     -51.5735      1.00000
     35     -51.5732      1.00000
     36     -51.5731      1.00000
     37     -51.5724      1.00000
     38     -51.5723      1.00000
     39     -51.5720      1.00000
     40     -51.5682      1.00000
     41     -51.5649      1.00000
     42     -51.5649      1.00000
     43     -51.5611      1.00000
     44     -51.5605      1.00000
     45     -51.5605      1.00000
     46     -51.5343      1.00000
     47     -51.5343      1.00000
     48     -51.5343      1.00000
     49      -8.5573      1.00000
     50      -8.5027      1.00000
     51      -7.9053      1.00000
     52      -7.8944      1.00000
     53      -7.8379      1.00000
     54      -7.8053      1.00000
     55      -7.3657      1.00000
     56      -7.2859      1.00000
     57      -7.1853      1.00000
     58      -7.0729      1.00000
     59      -7.0682      1.00000
     60      -6.9649      1.00000
     61      -6.7329      1.00000
     62      -6.7242      1.00000
     63      -6.6913      1.00000
     64      -6.6404      1.00000
     65      -6.6158      1.00000
     66      -6.6050      1.00000
     67      -6.5660      1.00000
     68      -6.4644      1.00000
     69      -6.4498      1.00000
     70      -6.3717      1.00000
     71      -6.3383      1.00000
     72      -6.3309      1.00000
     73      -6.2890      1.00000
     74      -6.2873      1.00000
     75      -6.2516      1.00000
     76      -6.1496      1.00000
     77      -5.9493      1.00000
     78      -5.9196      1.00000
     79      -5.8706      1.00000
     80      -5.8512      1.00000
     81      -1.0726      1.00000
     82      -0.9924      1.00000
     83      -0.5415      1.00000
     84      -0.4120      1.00000
     85      -0.0006      1.00000
     86       0.0927      1.00000
     87       0.1248      1.00000
     88       0.1723      1.00000
     89       0.1931      1.00000
     90       0.2053      1.00000
     91       0.2499      1.00000
     92       0.2558      1.00000
     93       0.3177      1.00000
     94       0.3242      1.00000
     95       0.4985      1.00000
     96       0.5355      1.00000
     97       0.5712      1.00000
     98       0.9651      1.00000
     99       1.1159      1.00000
    100       1.1764      1.00000
    101       1.2511      1.00000
    102       1.2540      1.00000
    103       1.3296      1.00000
    104       1.3714      1.00000
    105       1.3863      1.00000
    106       1.4740      1.00000
    107       1.4870      1.00000
    108       1.4906      1.00000
    109       1.5287      1.00000
    110       1.5418      1.00000
    111       1.7574      1.00000
    112       1.7954      1.00000
    113       1.7999      1.00000
    114       1.8060      1.00000
    115       1.8177      1.00000
    116       1.8601      1.00000
    117       1.8766      1.00000
    118       1.9036      1.00000
    119       1.9071      1.00000
    120       2.1328      1.00000
    121       2.2837      1.00000
    122       2.3189      1.00000
    123       2.3422      1.00000
    124       2.3512      1.00000
    125       2.3874      1.00000
    126       2.4225      1.00000
    127       2.4263      1.00000
    128       2.4698      1.00000
    129       2.5639      1.00000
    130       2.5838      1.00000
    131       2.5873      1.00000
    132       2.6106      1.00000
    133       2.6190      1.00000
    134       2.6193      1.00000
    135       2.6549      1.00000
    136       2.6645      1.00000
    137       2.6685      1.00000
    138       2.7411      1.00000
    139       2.8306      1.00000
    140       2.8479      1.00000
    141       2.9258      1.00000
    142       2.9669      1.00000
    143       2.9971      1.00000
    144       3.0143      1.00000
    145       3.0560      1.00000
    146       3.0994      1.00000
    147       3.1084      1.00000
    148       3.1380      1.00000
    149       3.1517      1.00000
    150       3.1945      1.00000
    151       3.2483      1.00000
    152       3.2535      1.00000
    153       3.4179      1.00000
    154       3.4308      1.00000
    155       3.4407      1.00000
    156       3.4693      1.00000
    157       3.5540      1.00000
    158       3.7458      1.00000
    159       3.8866      1.00000
    160       3.9083      1.00000
    161       3.9268      1.00000
    162       4.0126      1.00000
    163       4.0416      1.00000
    164       4.0447      1.00000
    165       4.1235      1.00000
    166       4.1440      1.00000
    167       4.1470      1.00000
    168       4.1598      1.00000
    169       4.2765      1.00000
    170       4.2766      1.00000
    171       4.3025      1.00000
    172       4.3544      1.00000
    173       4.7692      1.00000
    174       4.7737      1.00000
    175       4.8936      1.00000
    176       4.9217      1.00000
    177       5.1025      1.00000
    178       5.1192      1.00000
    179       5.2759      1.00000
    180       5.3332      1.00000
    181       5.3374      1.00000
    182       5.3645      1.00000
    183       5.3649      1.00000
    184       5.3990      1.00000
    185       5.4436      1.00000
    186       5.4547      1.00000
    187       5.4597      1.00000
    188       5.5208      1.00000
    189       5.5280      1.00000
    190       5.5345      1.00000
    191       5.5905      1.00000
    192       5.5953      1.00000
    193       5.5997      1.00000
    194       5.6007      1.00000
    195       5.6320      1.00000
    196       5.6362      1.00000
    197       5.6495      1.00000
    198       5.6581      1.00000
    199       5.6587      1.00000
    200       5.6693      1.00000
    201       5.6782      1.00000
    202       5.6866      1.00000
    203       5.6922      1.00000
    204       5.7208      1.00000
    205       5.7316      1.00000
    206       5.7530      1.00000
    207       5.7539      1.00000
    208       5.7728      1.00000
    209       5.8101      1.00000
    210       5.8134      1.00000
    211       5.8439      1.00000
    212       5.9281      1.00000
    213       5.9644      1.00000
    214       5.9804      1.00000
    215       5.9978      1.00000
    216       6.0889      1.00000
    217       6.1235      1.00000
    218       6.1381      1.00000
    219       6.1735      1.00000
    220       6.2016      1.00000
    221       6.2533      1.00000
    222       6.2875      1.00000
    223       6.3402      1.00000
    224       6.3813      1.00000
    225       6.7462      1.05000
    226       6.8015      0.91748
    227       6.8088      0.89586
    228       6.9193      0.55315
    229       7.1593      0.04668
    230       7.1662      0.04053
    231       7.1677      0.02458
    232       7.2305      0.00929
    233       7.2877     -0.00127
    234       7.3299     -0.00037
    235       7.3482     -0.00040
    236       7.3555     -0.00000
    237       7.4721      0.00000
    238       7.4856      0.00000
    239       7.5527      0.00000
    240       7.5924      0.00000
    241       7.6362      0.00000
    242       7.6445      0.00000
    243       7.6667      0.00000
    244       7.7340      0.00000
    245       7.9319      0.00000
    246       7.9401      0.00000
    247       7.9491      0.00000
    248       8.0288      0.00000
    249       8.0690      0.00000
    250       8.0816      0.00000
    251       8.1658      0.00000
    252       8.2179      0.00000
    253       8.2367      0.00000
    254       8.2562      0.00000
    255       8.3349      0.00000
    256       8.4230      0.00000
    257       9.5416      0.00000
    258       9.7698      0.00000
    259       9.9692      0.00000
    260      10.0535      0.00000
    261      10.1425      0.00000
    262      10.2461      0.00000
    263      10.3281      0.00000
    264      10.4321      0.00000
    265      10.4582      0.00000
    266      10.6732      0.00000
    267      11.1328      0.00000
    268      11.2026      0.00000
    269      11.2915      0.00000
    270      11.2923      0.00000
    271      11.5189      0.00000
    272      11.5498      0.00000
    273      11.6393      0.00000
    274      11.6626      0.00000
    275      11.7731      0.00000
    276      11.8893      0.00000
    277      11.9030      0.00000
    278      12.0936      0.00000
    279      12.1568      0.00000
    280      12.3956      0.00000
    281      12.4815      0.00000
    282      12.6317      0.00000
    283      12.6590      0.00000
    284      12.7466      0.00000
    285      12.8122      0.00000
    286      12.8333      0.00000
    287      12.8576      0.00000
    288      12.8847      0.00000
    289      12.8903      0.00000
    290      12.9074      0.00000
    291      12.9732      0.00000
    292      13.0279      0.00000
    293      13.0874      0.00000
    294      13.0988      0.00000
    295      13.1575      0.00000
    296      13.2677      0.00000
    297      13.2751      0.00000
    298      13.2967      0.00000
    299      13.3178      0.00000
    300      13.3201      0.00000
    301      13.3249      0.00000
    302      13.4749      0.00000
    303      13.5854      0.00000
    304      13.6269      0.00000
    305      13.6327      0.00000
    306      13.8098      0.00000
    307      13.8144      0.00000
    308      13.8956      0.00000
    309      13.9087      0.00000
    310      13.9137      0.00000
    311      14.0092      0.00000
    312      14.0633      0.00000
    313      14.2174      0.00000
    314      14.2790      0.00000
    315      14.2811      0.00000
    316      14.3143      0.00000
    317      14.4067      0.00000
    318      14.4248      0.00000
    319      14.5259      0.00000
    320      14.6576      0.00000
    321      14.7235      0.00000
    322      14.9148      0.00000
    323      14.9240      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6533      1.00000
      2     -51.6528      1.00000
      3     -51.6527      1.00000
      4     -51.6515      1.00000
      5     -51.6515      1.00000
      6     -51.6509      1.00000
      7     -51.6155      1.00000
      8     -51.6124      1.00000
      9     -51.6121      1.00000
     10     -51.6111      1.00000
     11     -51.6109      1.00000
     12     -51.6103      1.00000
     13     -51.6098      1.00000
     14     -51.6091      1.00000
     15     -51.6091      1.00000
     16     -51.6090      1.00000
     17     -51.6089      1.00000
     18     -51.6087      1.00000
     19     -51.6050      1.00000
     20     -51.6050      1.00000
     21     -51.6049      1.00000
     22     -51.6026      1.00000
     23     -51.6026      1.00000
     24     -51.6012      1.00000
     25     -51.5987      1.00000
     26     -51.5987      1.00000
     27     -51.5972      1.00000
     28     -51.5808      1.00000
     29     -51.5808      1.00000
     30     -51.5808      1.00000
     31     -51.5807      1.00000
     32     -51.5747      1.00000
     33     -51.5747      1.00000
     34     -51.5735      1.00000
     35     -51.5732      1.00000
     36     -51.5731      1.00000
     37     -51.5724      1.00000
     38     -51.5723      1.00000
     39     -51.5720      1.00000
     40     -51.5682      1.00000
     41     -51.5649      1.00000
     42     -51.5649      1.00000
     43     -51.5611      1.00000
     44     -51.5605      1.00000
     45     -51.5605      1.00000
     46     -51.5343      1.00000
     47     -51.5343      1.00000
     48     -51.5343      1.00000
     49      -8.3511      1.00000
     50      -8.3260      1.00000
     51      -8.3248      1.00000
     52      -8.2659      1.00000
     53      -7.5748      1.00000
     54      -7.5459      1.00000
     55      -7.5312      1.00000
     56      -7.4297      1.00000
     57      -7.1093      1.00000
     58      -7.0930      1.00000
     59      -7.0687      1.00000
     60      -6.8953      1.00000
     61      -6.6576      1.00000
     62      -6.6393      1.00000
     63      -6.6188      1.00000
     64      -6.5977      1.00000
     65      -6.5962      1.00000
     66      -6.5699      1.00000
     67      -6.5388      1.00000
     68      -6.5211      1.00000
     69      -6.4450      1.00000
     70      -6.4047      1.00000
     71      -6.4014      1.00000
     72      -6.3741      1.00000
     73      -6.3435      1.00000
     74      -6.2703      1.00000
     75      -6.2514      1.00000
     76      -6.1572      1.00000
     77      -5.9493      1.00000
     78      -5.9267      1.00000
     79      -5.9063      1.00000
     80      -5.8540      1.00000
     81      -0.7821      1.00000
     82      -0.7404      1.00000
     83      -0.6860      1.00000
     84      -0.5706      1.00000
     85      -0.3235      1.00000
     86      -0.2907      1.00000
     87      -0.2419      1.00000
     88       0.2574      1.00000
     89       0.3161      1.00000
     90       0.3266      1.00000
     91       0.3468      1.00000
     92       0.4379      1.00000
     93       0.6294      1.00000
     94       0.6883      1.00000
     95       0.6927      1.00000
     96       0.7164      1.00000
     97       0.8363      1.00000
     98       0.9222      1.00000
     99       0.9255      1.00000
    100       0.9787      1.00000
    101       1.1468      1.00000
    102       1.1568      1.00000
    103       1.1662      1.00000
    104       1.1696      1.00000
    105       1.1923      1.00000
    106       1.2266      1.00000
    107       1.2797      1.00000
    108       1.3002      1.00000
    109       1.3198      1.00000
    110       1.3536      1.00000
    111       1.4246      1.00000
    112       1.5775      1.00000
    113       1.9165      1.00000
    114       1.9675      1.00000
    115       1.9820      1.00000
    116       1.9865      1.00000
    117       1.9999      1.00000
    118       2.0099      1.00000
    119       2.0380      1.00000
    120       2.1392      1.00000
    121       2.2876      1.00000
    122       2.2909      1.00000
    123       2.3425      1.00000
    124       2.4813      1.00000
    125       2.4900      1.00000
    126       2.5583      1.00000
    127       2.5691      1.00000
    128       2.5696      1.00000
    129       2.6392      1.00000
    130       2.6405      1.00000
    131       2.6807      1.00000
    132       2.7074      1.00000
    133       2.7100      1.00000
    134       2.7220      1.00000
    135       2.7388      1.00000
    136       2.7543      1.00000
    137       2.7612      1.00000
    138       2.7772      1.00000
    139       2.7932      1.00000
    140       2.7965      1.00000
    141       2.8181      1.00000
    142       2.8679      1.00000
    143       2.8933      1.00000
    144       2.9151      1.00000
    145       2.9452      1.00000
    146       3.0312      1.00000
    147       3.0337      1.00000
    148       3.0623      1.00000
    149       3.0888      1.00000
    150       3.1132      1.00000
    151       3.2089      1.00000
    152       3.2246      1.00000
    153       3.2980      1.00000
    154       3.4135      1.00000
    155       3.4228      1.00000
    156       3.6788      1.00000
    157       3.7470      1.00000
    158       3.7964      1.00000
    159       3.8820      1.00000
    160       3.9013      1.00000
    161       3.9350      1.00000
    162       4.0281      1.00000
    163       4.0802      1.00000
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    165       4.1410      1.00000
    166       4.1669      1.00000
    167       4.1963      1.00000
    168       4.2223      1.00000
    169       4.2723      1.00000
    170       4.3004      1.00000
    171       4.3710      1.00000
    172       4.3862      1.00000
    173       4.8661      1.00000
    174       4.8920      1.00000
    175       4.9038      1.00000
    176       4.9145      1.00000
    177       5.2056      1.00000
    178       5.2315      1.00000
    179       5.2324      1.00000
    180       5.2487      1.00000
    181       5.2596      1.00000
    182       5.3258      1.00000
    183       5.3375      1.00000
    184       5.4055      1.00000
    185       5.4266      1.00000
    186       5.4610      1.00000
    187       5.4706      1.00000
    188       5.4782      1.00000
    189       5.5489      1.00000
    190       5.5772      1.00000
    191       5.5796      1.00000
    192       5.5918      1.00000
    193       5.6138      1.00000
    194       5.6238      1.00000
    195       5.6258      1.00000
    196       5.6371      1.00000
    197       5.6587      1.00000
    198       5.6599      1.00000
    199       5.6653      1.00000
    200       5.6710      1.00000
    201       5.6801      1.00000
    202       5.6836      1.00000
    203       5.6942      1.00000
    204       5.6958      1.00000
    205       5.7107      1.00000
    206       5.7118      1.00000
    207       5.7341      1.00000
    208       5.7362      1.00000
    209       5.7603      1.00000
    210       5.8636      1.00000
    211       5.9046      1.00000
    212       5.9178      1.00000
    213       5.9257      1.00000
    214       5.9359      1.00000
    215       5.9484      1.00000
    216       5.9820      1.00000
    217       6.0028      1.00000
    218       6.0076      1.00000
    219       6.0313      1.00000
    220       6.0532      1.00000
    221       6.2103      1.00000
    222       6.2205      1.00000
    223       6.2679      1.00000
    224       6.3848      1.00000
    225       7.1352      0.29372
    226       7.1836      0.12779
    227       7.1911      0.10750
    228       7.2032     -0.01348
    229       7.2337      0.00458
    230       7.2555     -0.00242
    231       7.3812     -0.02957
    232       7.3966     -0.01937
    233       7.4332     -0.01436
    234       7.4840     -0.00105
    235       7.4915     -0.00095
    236       7.5042     -0.00001
    237       7.5749      0.00000
    238       7.5959      0.00000
    239       7.6078      0.00000
    240       7.6143      0.00000
    241       7.6613      0.00000
    242       7.6894      0.00000
    243       7.6987      0.00000
    244       7.7052      0.00000
    245       7.7088      0.00000
    246       7.7311      0.00000
    247       7.7409      0.00000
    248       7.7571      0.00000
    249       7.8091      0.00000
    250       7.8843      0.00000
    251       7.8859      0.00000
    252       8.0166      0.00000
    253       8.0808      0.00000
    254       8.0876      0.00000
    255       8.2594      0.00000
    256       8.2745      0.00000
    257       9.9517      0.00000
    258      10.0509      0.00000
    259      10.0955      0.00000
    260      10.1336      0.00000
    261      10.2076      0.00000
    262      10.3232      0.00000
    263      10.4274      0.00000
    264      10.5072      0.00000
    265      10.6160      0.00000
    266      10.6176      0.00000
    267      10.7264      0.00000
    268      10.8267      0.00000
    269      10.8947      0.00000
    270      10.9575      0.00000
    271      11.1162      0.00000
    272      11.1349      0.00000
    273      11.1433      0.00000
    274      11.3106      0.00000
    275      11.4753      0.00000
    276      11.7952      0.00000
    277      11.9489      0.00000
    278      12.0726      0.00000
    279      12.1734      0.00000
    280      12.1902      0.00000
    281      12.3367      0.00000
    282      12.3996      0.00000
    283      12.5355      0.00000
    284      12.6258      0.00000
    285      12.8183      0.00000
    286      12.8260      0.00000
    287      12.8419      0.00000
    288      12.8873      0.00000
    289      12.8910      0.00000
    290      12.9602      0.00000
    291      12.9854      0.00000
    292      13.0247      0.00000
    293      13.1528      0.00000
    294      13.1684      0.00000
    295      13.2898      0.00000
    296      13.2945      0.00000
    297      13.3676      0.00000
    298      13.3880      0.00000
    299      13.3987      0.00000
    300      13.4470      0.00000
    301      13.4593      0.00000
    302      13.4688      0.00000
    303      13.5138      0.00000
    304      13.6041      0.00000
    305      13.6644      0.00000
    306      13.6860      0.00000
    307      13.7726      0.00000
    308      13.7973      0.00000
    309      13.8146      0.00000
    310      13.8367      0.00000
    311      13.9195      0.00000
    312      14.0573      0.00000
    313      14.3147      0.00000
    314      14.3435      0.00000
    315      14.3960      0.00000
    316      14.5788      0.00000
    317      14.5820      0.00000
    318      14.6223      0.00000
    319      14.8962      0.00000
    320      14.9072      0.00000
    321      15.0124      0.00000
    322      15.0315      0.00000
    323      15.1033      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6532      1.00000
      2     -51.6528      1.00000
      3     -51.6528      1.00000
      4     -51.6515      1.00000
      5     -51.6515      1.00000
      6     -51.6510      1.00000
      7     -51.6155      1.00000
      8     -51.6121      1.00000
      9     -51.6121      1.00000
     10     -51.6110      1.00000
     11     -51.6108      1.00000
     12     -51.6108      1.00000
     13     -51.6098      1.00000
     14     -51.6091      1.00000
     15     -51.6091      1.00000
     16     -51.6089      1.00000
     17     -51.6087      1.00000
     18     -51.6087      1.00000
     19     -51.6051      1.00000
     20     -51.6049      1.00000
     21     -51.6049      1.00000
     22     -51.6026      1.00000
     23     -51.6026      1.00000
     24     -51.6012      1.00000
     25     -51.5987      1.00000
     26     -51.5987      1.00000
     27     -51.5972      1.00000
     28     -51.5808      1.00000
     29     -51.5808      1.00000
     30     -51.5808      1.00000
     31     -51.5807      1.00000
     32     -51.5747      1.00000
     33     -51.5747      1.00000
     34     -51.5736      1.00000
     35     -51.5731      1.00000
     36     -51.5731      1.00000
     37     -51.5723      1.00000
     38     -51.5723      1.00000
     39     -51.5720      1.00000
     40     -51.5683      1.00000
     41     -51.5649      1.00000
     42     -51.5649      1.00000
     43     -51.5611      1.00000
     44     -51.5605      1.00000
     45     -51.5605      1.00000
     46     -51.5343      1.00000
     47     -51.5343      1.00000
     48     -51.5343      1.00000
     49      -8.2661      1.00000
     50      -8.2521      1.00000
     51      -8.2521      1.00000
     52      -8.2489      1.00000
     53      -7.8005      1.00000
     54      -7.7886      1.00000
     55      -7.7886      1.00000
     56      -7.5318      1.00000
     57      -6.8537      1.00000
     58      -6.8537      1.00000
     59      -6.7859      1.00000
     60      -6.7611      1.00000
     61      -6.6269      1.00000
     62      -6.6269      1.00000
     63      -6.5948      1.00000
     64      -6.5755      1.00000
     65      -6.5755      1.00000
     66      -6.5518      1.00000
     67      -6.5518      1.00000
     68      -6.5005      1.00000
     69      -6.4642      1.00000
     70      -6.4642      1.00000
     71      -6.4187      1.00000
     72      -6.4187      1.00000
     73      -6.3592      1.00000
     74      -6.3592      1.00000
     75      -6.3402      1.00000
     76      -6.2167      1.00000
     77      -5.9448      1.00000
     78      -5.9448      1.00000
     79      -5.9230      1.00000
     80      -5.8996      1.00000
     81      -0.7169      1.00000
     82      -0.6461      1.00000
     83      -0.6461      1.00000
     84      -0.4809      1.00000
     85      -0.4002      1.00000
     86      -0.4002      1.00000
     87      -0.3823      1.00000
     88       0.3791      1.00000
     89       0.4372      1.00000
     90       0.4372      1.00000
     91       0.4655      1.00000
     92       0.4871      1.00000
     93       0.5011      1.00000
     94       0.5011      1.00000
     95       0.5517      1.00000
     96       0.5517      1.00000
     97       0.9500      1.00000
     98       0.9500      1.00000
     99       0.9818      1.00000
    100       0.9818      1.00000
    101       0.9937      1.00000
    102       1.0175      1.00000
    103       1.0440      1.00000
    104       1.0440      1.00000
    105       1.1876      1.00000
    106       1.1876      1.00000
    107       1.2757      1.00000
    108       1.4121      1.00000
    109       1.6904      1.00000
    110       1.6904      1.00000
    111       1.7496      1.00000
    112       1.8590      1.00000
    113       1.8930      1.00000
    114       1.9136      1.00000
    115       1.9136      1.00000
    116       1.9438      1.00000
    117       1.9438      1.00000
    118       1.9980      1.00000
    119       1.9980      1.00000
    120       1.9997      1.00000
    121       2.3366      1.00000
    122       2.3559      1.00000
    123       2.3559      1.00000
    124       2.4229      1.00000
    125       2.4229      1.00000
    126       2.4591      1.00000
    127       2.5194      1.00000
    128       2.5261      1.00000
    129       2.5261      1.00000
    130       2.5306      1.00000
    131       2.5866      1.00000
    132       2.5866      1.00000
    133       2.6094      1.00000
    134       2.6094      1.00000
    135       2.6219      1.00000
    136       2.6311      1.00000
    137       2.6311      1.00000
    138       2.6475      1.00000
    139       2.7023      1.00000
    140       2.7023      1.00000
    141       2.7863      1.00000
    142       2.8687      1.00000
    143       2.9048      1.00000
    144       2.9048      1.00000
    145       2.9404      1.00000
    146       2.9404      1.00000
    147       3.0284      1.00000
    148       3.0320      1.00000
    149       3.0320      1.00000
    150       3.0599      1.00000
    151       3.0599      1.00000
    152       3.0654      1.00000
    153       3.4186      1.00000
    154       3.4186      1.00000
    155       3.5220      1.00000
    156       3.5467      1.00000
    157       3.7475      1.00000
    158       3.7475      1.00000
    159       3.7845      1.00000
    160       3.8188      1.00000
    161       3.8188      1.00000
    162       4.0688      1.00000
    163       4.0688      1.00000
    164       4.1368      1.00000
    165       4.4718      1.00000
    166       4.5810      1.00000
    167       4.5992      1.00000
    168       4.5992      1.00000
    169       4.8506      1.00000
    170       4.8527      1.00000
    171       4.8527      1.00000
    172       4.9282      1.00000
    173       4.9282      1.00000
    174       4.9564      1.00000
    175       4.9779      1.00000
    176       4.9779      1.00000
    177       5.1664      1.00000
    178       5.1664      1.00000
    179       5.1785      1.00000
    180       5.2173      1.00000
    181       5.2180      1.00000
    182       5.2180      1.00000
    183       5.2231      1.00000
    184       5.2231      1.00000
    185       5.3398      1.00000
    186       5.3398      1.00000
    187       5.3495      1.00000
    188       5.3716      1.00000
    189       5.5309      1.00000
    190       5.5378      1.00000
    191       5.5521      1.00000
    192       5.5521      1.00000
    193       5.5708      1.00000
    194       5.5708      1.00000
    195       5.5929      1.00000
    196       5.6272      1.00000
    197       5.6272      1.00000
    198       5.6407      1.00000
    199       5.6512      1.00000
    200       5.6535      1.00000
    201       5.6535      1.00000
    202       5.6574      1.00000
    203       5.6574      1.00000
    204       5.6619      1.00000
    205       5.7677      1.00000
    206       5.7677      1.00000
    207       5.7748      1.00000
    208       5.7748      1.00000
    209       5.7978      1.00000
    210       5.8875      1.00000
    211       5.9002      1.00000
    212       5.9256      1.00000
    213       5.9256      1.00000
    214       5.9410      1.00000
    215       5.9410      1.00000
    216       5.9450      1.00000
    217       5.9775      1.00000
    218       5.9775      1.00000
    219       6.0259      1.00000
    220       6.0259      1.00000
    221       6.0511      1.00000
    222       6.0602      1.00000
    223       6.0602      1.00000
    224       6.0944      1.00000
    225       7.0801      0.33551
    226       7.1093      0.21219
    227       7.1093      0.20588
    228       7.3230     -0.08284
    229       7.3369     -0.03057
    230       7.3369     -0.02842
    231       7.3728     -0.02707
    232       7.4591     -0.02957
    233       7.4591     -0.01877
    234       7.4737     -0.00111
    235       7.4737     -0.00100
    236       7.5134     -0.00001
    237       7.5347      0.00000
    238       7.5347      0.00000
    239       7.5682      0.00000
    240       7.5682      0.00000
    241       7.5765      0.00000
    242       7.7636      0.00000
    243       7.7636      0.00000
    244       7.7659      0.00000
    245       7.8565      0.00000
    246       7.9251      0.00000
    247       7.9251      0.00000
    248       7.9883      0.00000
    249       8.1339      0.00000
    250       8.1339      0.00000
    251       8.1366      0.00000
    252       8.1488      0.00000
    253       8.1488      0.00000
    254       8.3459      0.00000
    255       8.3608      0.00000
    256       8.3608      0.00000
    257       9.4002      0.00000
    258       9.5659      0.00000
    259       9.5659      0.00000
    260       9.6232      0.00000
    261      10.0694      0.00000
    262      10.2586      0.00000
    263      10.2586      0.00000
    264      10.2877      0.00000
    265      10.3029      0.00000
    266      10.3029      0.00000
    267      10.4744      0.00000
    268      10.4744      0.00000
    269      10.5785      0.00000
    270      10.9405      0.00000
    271      10.9405      0.00000
    272      11.0705      0.00000
    273      11.4902      0.00000
    274      11.6109      0.00000
    275      11.6109      0.00000
    276      11.6798      0.00000
    277      11.6798      0.00000
    278      11.7992      0.00000
    279      11.8395      0.00000
    280      11.9242      0.00000
    281      11.9242      0.00000
    282      11.9725      0.00000
    283      12.0206      0.00000
    284      12.0206      0.00000
    285      12.2565      0.00000
    286      12.3882      0.00000
    287      12.3882      0.00000
    288      12.4324      0.00000
    289      12.7744      0.00000
    290      12.8488      0.00000
    291      12.8488      0.00000
    292      13.4607      0.00000
    293      13.4607      0.00000
    294      13.4615      0.00000
    295      13.5214      0.00000
    296      13.5606      0.00000
    297      13.5606      0.00000
    298      13.5616      0.00000
    299      13.6103      0.00000
    300      13.6103      0.00000
    301      13.6573      0.00000
    302      13.8841      0.00000
    303      13.8841      0.00000
    304      13.9776      0.00000
    305      13.9776      0.00000
    306      14.0825      0.00000
    307      14.1380      0.00000
    308      14.1380      0.00000
    309      14.5809      0.00000
    310      14.5809      0.00000
    311      14.6536      0.00000
    312      14.7183      0.00000
    313      14.7183      0.00000
    314      14.7201      0.00000
    315      14.7937      0.00000
    316      14.8186      0.00000
    317      14.8186      0.00000
    318      14.8407      0.00000
    319      15.0250      0.00000
    320      15.0250      0.00000
    321      15.0369      0.00000
    322      15.0863      0.00000
    323      15.1199      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6514      1.00000
      2     -51.6506      1.00000
      3     -51.6506      1.00000
      4     -51.6495      1.00000
      5     -51.6495      1.00000
      6     -51.6488      1.00000
      7     -51.6136      1.00000
      8     -51.6101      1.00000
      9     -51.6101      1.00000
     10     -51.6086      1.00000
     11     -51.6084      1.00000
     12     -51.6084      1.00000
     13     -51.6066      1.00000
     14     -51.6064      1.00000
     15     -51.6064      1.00000
     16     -51.6052      1.00000
     17     -51.6046      1.00000
     18     -51.6046      1.00000
     19     -51.6021      1.00000
     20     -51.6021      1.00000
     21     -51.6021      1.00000
     22     -51.5996      1.00000
     23     -51.5996      1.00000
     24     -51.5982      1.00000
     25     -51.5938      1.00000
     26     -51.5938      1.00000
     27     -51.5923      1.00000
     28     -51.5772      1.00000
     29     -51.5772      1.00000
     30     -51.5771      1.00000
     31     -51.5734      1.00000
     32     -51.5710      1.00000
     33     -51.5707      1.00000
     34     -51.5707      1.00000
     35     -51.5698      1.00000
     36     -51.5698      1.00000
     37     -51.5696      1.00000
     38     -51.5668      1.00000
     39     -51.5668      1.00000
     40     -51.5638      1.00000
     41     -51.5604      1.00000
     42     -51.5604      1.00000
     43     -51.5585      1.00000
     44     -51.5580      1.00000
     45     -51.5580      1.00000
     46     -51.5310      1.00000
     47     -51.5310      1.00000
     48     -51.5310      1.00000
     49      -8.7792      1.00000
     50      -7.9416      1.00000
     51      -7.9219      1.00000
     52      -7.9219      1.00000
     53      -7.8778      1.00000
     54      -7.8778      1.00000
     55      -7.7930      1.00000
     56      -7.1847      1.00000
     57      -6.9627      1.00000
     58      -6.9627      1.00000
     59      -6.8643      1.00000
     60      -6.8409      1.00000
     61      -6.8409      1.00000
     62      -6.7722      1.00000
     63      -6.7722      1.00000
     64      -6.7605      1.00000
     65      -6.7289      1.00000
     66      -6.7289      1.00000
     67      -6.6212      1.00000
     68      -6.4867      1.00000
     69      -6.4867      1.00000
     70      -6.4346      1.00000
     71      -6.3371      1.00000
     72      -6.3371      1.00000
     73      -6.1961      1.00000
     74      -6.1961      1.00000
     75      -6.1764      1.00000
     76      -6.1620      1.00000
     77      -6.0593      1.00000
     78      -5.8493      1.00000
     79      -5.8493      1.00000
     80      -5.8136      1.00000
     81      -1.5953      1.00000
     82      -0.7967      1.00000
     83      -0.2702      1.00000
     84      -0.2417      1.00000
     85      -0.2417      1.00000
     86      -0.0038      1.00000
     87      -0.0038      1.00000
     88       0.0999      1.00000
     89       0.1639      1.00000
     90       0.1639      1.00000
     91       0.4375      1.00000
     92       0.4375      1.00000
     93       0.4640      1.00000
     94       0.5610      1.00000
     95       0.5610      1.00000
     96       0.6135      1.00000
     97       0.9882      1.00000
     98       0.9882      1.00000
     99       1.0519      1.00000
    100       1.0519      1.00000
    101       1.0551      1.00000
    102       1.1414      1.00000
    103       1.1772      1.00000
    104       1.1772      1.00000
    105       1.4301      1.00000
    106       1.7691      1.00000
    107       1.7691      1.00000
    108       1.7935      1.00000
    109       1.8581      1.00000
    110       1.8581      1.00000
    111       1.8674      1.00000
    112       1.9197      1.00000
    113       1.9197      1.00000
    114       1.9526      1.00000
    115       1.9564      1.00000
    116       1.9564      1.00000
    117       1.9565      1.00000
    118       1.9832      1.00000
    119       1.9832      1.00000
    120       2.0426      1.00000
    121       2.0663      1.00000
    122       2.0663      1.00000
    123       2.0844      1.00000
    124       2.0980      1.00000
    125       2.0980      1.00000
    126       2.1456      1.00000
    127       2.2438      1.00000
    128       2.2676      1.00000
    129       2.2676      1.00000
    130       2.3642      1.00000
    131       2.3642      1.00000
    132       2.4970      1.00000
    133       2.4970      1.00000
    134       2.5179      1.00000
    135       2.5179      1.00000
    136       2.5758      1.00000
    137       2.8706      1.00000
    138       2.9013      1.00000
    139       2.9013      1.00000
    140       2.9267      1.00000
    141       2.9715      1.00000
    142       2.9715      1.00000
    143       2.9959      1.00000
    144       3.0114      1.00000
    145       3.0235      1.00000
    146       3.0235      1.00000
    147       3.0426      1.00000
    148       3.0426      1.00000
    149       3.0811      1.00000
    150       3.0811      1.00000
    151       3.0890      1.00000
    152       3.2220      1.00000
    153       3.2469      1.00000
    154       3.2469      1.00000
    155       3.4940      1.00000
    156       3.4940      1.00000
    157       3.5617      1.00000
    158       3.6404      1.00000
    159       3.8944      1.00000
    160       3.9536      1.00000
    161       3.9536      1.00000
    162       4.0842      1.00000
    163       4.0842      1.00000
    164       4.1321      1.00000
    165       4.1918      1.00000
    166       4.2266      1.00000
    167       4.2266      1.00000
    168       4.4527      1.00000
    169       4.4527      1.00000
    170       4.4588      1.00000
    171       4.7207      1.00000
    172       4.7346      1.00000
    173       4.7346      1.00000
    174       4.7903      1.00000
    175       4.7903      1.00000
    176       4.8001      1.00000
    177       5.1154      1.00000
    178       5.1154      1.00000
    179       5.1653      1.00000
    180       5.1666      1.00000
    181       5.1666      1.00000
    182       5.3178      1.00000
    183       5.3178      1.00000
    184       5.3244      1.00000
    185       5.3678      1.00000
    186       5.5729      1.00000
    187       5.5945      1.00000
    188       5.5945      1.00000
    189       5.6217      1.00000
    190       5.6217      1.00000
    191       5.6301      1.00000
    192       5.6339      1.00000
    193       5.6507      1.00000
    194       5.6507      1.00000
    195       5.6509      1.00000
    196       5.6595      1.00000
    197       5.6610      1.00000
    198       5.6610      1.00000
    199       5.6718      1.00000
    200       5.6718      1.00000
    201       5.6948      1.00000
    202       5.7029      1.00000
    203       5.7029      1.00000
    204       5.7460      1.00000
    205       5.7460      1.00000
    206       5.7790      1.00000
    207       5.7903      1.00000
    208       5.7903      1.00000
    209       5.7904      1.00000
    210       5.8848      1.00000
    211       5.9030      1.00000
    212       5.9030      1.00000
    213       6.0063      1.00000
    214       6.0063      1.00000
    215       6.0533      1.00000
    216       6.1522      1.00000
    217       6.1522      1.00000
    218       6.1608      1.00000
    219       6.2603      1.00000
    220       6.2800      1.00000
    221       6.2800      1.00000
    222       6.3739      1.00000
    223       6.3739      1.00000
    224       6.3780      1.00000
    225       6.5551      1.17606
    226       6.5758      1.21040
    227       6.5758      1.21593
    228       6.6179      1.19808
    229       6.6179      0.87219
    230       6.6325      0.81431
    231       6.7359      0.49642
    232       6.7359      0.39917
    233       6.7913      0.23490
    234       6.9573      0.00650
    235       6.9573      0.00607
    236       6.9893      0.00000
    237       7.9797      0.00000
    238       7.9797      0.00000
    239       7.9831      0.00000
    240       8.0129      0.00000
    241       8.0129      0.00000
    242       8.0399      0.00000
    243       8.0768      0.00000
    244       8.1109      0.00000
    245       8.1143      0.00000
    246       8.1143      0.00000
    247       8.1615      0.00000
    248       8.1615      0.00000
    249       8.2198      0.00000
    250       8.2198      0.00000
    251       8.2363      0.00000
    252       8.4258      0.00000
    253       8.4258      0.00000
    254       8.4551      0.00000
    255       8.4551      0.00000
    256       8.4924      0.00000
    257       8.8773      0.00000
    258       8.9364      0.00000
    259       9.1665      0.00000
    260       9.1665      0.00000
    261       9.7766      0.00000
    262      10.7762      0.00000
    263      10.9041      0.00000
    264      10.9041      0.00000
    265      11.0211      0.00000
    266      11.0211      0.00000
    267      11.0734      0.00000
    268      11.2674      0.00000
    269      11.2674      0.00000
    270      11.3395      0.00000
    271      11.3641      0.00000
    272      11.3641      0.00000
    273      11.7249      0.00000
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    276      12.0086      0.00000
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    279      12.1363      0.00000
    280      12.3961      0.00000
    281      12.4470      0.00000
    282      12.4470      0.00000
    283      12.4972      0.00000
    284      12.6933      0.00000
    285      12.6933      0.00000
    286      12.7035      0.00000
    287      12.8036      0.00000
    288      12.8036      0.00000
    289      12.9176      0.00000
    290      12.9954      0.00000
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    292      13.0177      0.00000
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    294      13.0554      0.00000
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    296      13.0725      0.00000
    297      13.0757      0.00000
    298      13.1240      0.00000
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    300      13.3147      0.00000
    301      13.3147      0.00000
    302      13.3679      0.00000
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    305      13.6736      0.00000
    306      13.7233      0.00000
    307      13.7661      0.00000
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    309      13.9203      0.00000
    310      13.9203      0.00000
    311      14.7026      0.00000
    312      14.7026      0.00000
    313      14.8044      0.00000
    314      14.8305      0.00000
    315      14.8615      0.00000
    316      14.8615      0.00000
    317      14.8888      0.00000
    318      14.9437      0.00000
    319      14.9437      0.00000
    320      15.0393      0.00000
    321      15.2834      0.00000
    322      15.3014      0.00000
    323      15.3015      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6513      1.00000
      2     -51.6507      1.00000
      3     -51.6506      1.00000
      4     -51.6495      1.00000
      5     -51.6495      1.00000
      6     -51.6489      1.00000
      7     -51.6135      1.00000
      8     -51.6103      1.00000
      9     -51.6100      1.00000
     10     -51.6087      1.00000
     11     -51.6085      1.00000
     12     -51.6081      1.00000
     13     -51.6066      1.00000
     14     -51.6065      1.00000
     15     -51.6064      1.00000
     16     -51.6052      1.00000
     17     -51.6046      1.00000
     18     -51.6046      1.00000
     19     -51.6022      1.00000
     20     -51.6021      1.00000
     21     -51.6021      1.00000
     22     -51.5996      1.00000
     23     -51.5996      1.00000
     24     -51.5982      1.00000
     25     -51.5938      1.00000
     26     -51.5938      1.00000
     27     -51.5923      1.00000
     28     -51.5772      1.00000
     29     -51.5772      1.00000
     30     -51.5771      1.00000
     31     -51.5734      1.00000
     32     -51.5710      1.00000
     33     -51.5707      1.00000
     34     -51.5707      1.00000
     35     -51.5699      1.00000
     36     -51.5698      1.00000
     37     -51.5695      1.00000
     38     -51.5668      1.00000
     39     -51.5668      1.00000
     40     -51.5637      1.00000
     41     -51.5604      1.00000
     42     -51.5604      1.00000
     43     -51.5585      1.00000
     44     -51.5580      1.00000
     45     -51.5580      1.00000
     46     -51.5310      1.00000
     47     -51.5310      1.00000
     48     -51.5310      1.00000
     49      -8.5570      1.00000
     50      -8.5026      1.00000
     51      -7.9051      1.00000
     52      -7.8943      1.00000
     53      -7.8378      1.00000
     54      -7.8052      1.00000
     55      -7.3656      1.00000
     56      -7.2858      1.00000
     57      -7.1850      1.00000
     58      -7.0727      1.00000
     59      -7.0680      1.00000
     60      -6.9647      1.00000
     61      -6.7327      1.00000
     62      -6.7240      1.00000
     63      -6.6911      1.00000
     64      -6.6403      1.00000
     65      -6.6156      1.00000
     66      -6.6049      1.00000
     67      -6.5658      1.00000
     68      -6.4642      1.00000
     69      -6.4496      1.00000
     70      -6.3715      1.00000
     71      -6.3382      1.00000
     72      -6.3307      1.00000
     73      -6.2889      1.00000
     74      -6.2871      1.00000
     75      -6.2514      1.00000
     76      -6.1495      1.00000
     77      -5.9494      1.00000
     78      -5.9197      1.00000
     79      -5.8707      1.00000
     80      -5.8513      1.00000
     81      -1.0719      1.00000
     82      -0.9919      1.00000
     83      -0.5410      1.00000
     84      -0.4114      1.00000
     85       0.0001      1.00000
     86       0.0933      1.00000
     87       0.1254      1.00000
     88       0.1728      1.00000
     89       0.1936      1.00000
     90       0.2057      1.00000
     91       0.2503      1.00000
     92       0.2562      1.00000
     93       0.3181      1.00000
     94       0.3246      1.00000
     95       0.4989      1.00000
     96       0.5359      1.00000
     97       0.5715      1.00000
     98       0.9655      1.00000
     99       1.1165      1.00000
    100       1.1767      1.00000
    101       1.2515      1.00000
    102       1.2545      1.00000
    103       1.3302      1.00000
    104       1.3720      1.00000
    105       1.3869      1.00000
    106       1.4745      1.00000
    107       1.4875      1.00000
    108       1.4912      1.00000
    109       1.5292      1.00000
    110       1.5424      1.00000
    111       1.7580      1.00000
    112       1.7960      1.00000
    113       1.8005      1.00000
    114       1.8066      1.00000
    115       1.8184      1.00000
    116       1.8607      1.00000
    117       1.8772      1.00000
    118       1.9042      1.00000
    119       1.9076      1.00000
    120       2.1338      1.00000
    121       2.2847      1.00000
    122       2.3200      1.00000
    123       2.3437      1.00000
    124       2.3523      1.00000
    125       2.3886      1.00000
    126       2.4234      1.00000
    127       2.4273      1.00000
    128       2.4709      1.00000
    129       2.5648      1.00000
    130       2.5847      1.00000
    131       2.5886      1.00000
    132       2.6117      1.00000
    133       2.6203      1.00000
    134       2.6204      1.00000
    135       2.6561      1.00000
    136       2.6653      1.00000
    137       2.6696      1.00000
    138       2.7421      1.00000
    139       2.8319      1.00000
    140       2.8495      1.00000
    141       2.9275      1.00000
    142       2.9688      1.00000
    143       2.9986      1.00000
    144       3.0152      1.00000
    145       3.0578      1.00000
    146       3.1010      1.00000
    147       3.1093      1.00000
    148       3.1391      1.00000
    149       3.1526      1.00000
    150       3.1957      1.00000
    151       3.2494      1.00000
    152       3.2548      1.00000
    153       3.4189      1.00000
    154       3.4317      1.00000
    155       3.4418      1.00000
    156       3.4702      1.00000
    157       3.5549      1.00000
    158       3.7463      1.00000
    159       3.8872      1.00000
    160       3.9089      1.00000
    161       3.9273      1.00000
    162       4.0132      1.00000
    163       4.0429      1.00000
    164       4.0452      1.00000
    165       4.1239      1.00000
    166       4.1448      1.00000
    167       4.1477      1.00000
    168       4.1603      1.00000
    169       4.2775      1.00000
    170       4.2775      1.00000
    171       4.3035      1.00000
    172       4.3553      1.00000
    173       4.7705      1.00000
    174       4.7749      1.00000
    175       4.8946      1.00000
    176       4.9226      1.00000
    177       5.1043      1.00000
    178       5.1209      1.00000
    179       5.2777      1.00000
    180       5.3348      1.00000
    181       5.3396      1.00000
    182       5.3660      1.00000
    183       5.3669      1.00000
    184       5.4005      1.00000
    185       5.4453      1.00000
    186       5.4566      1.00000
    187       5.4614      1.00000
    188       5.5221      1.00000
    189       5.5295      1.00000
    190       5.5361      1.00000
    191       5.5919      1.00000
    192       5.5971      1.00000
    193       5.6016      1.00000
    194       5.6028      1.00000
    195       5.6335      1.00000
    196       5.6378      1.00000
    197       5.6518      1.00000
    198       5.6602      1.00000
    199       5.6604      1.00000
    200       5.6707      1.00000
    201       5.6800      1.00000
    202       5.6884      1.00000
    203       5.6941      1.00000
    204       5.7231      1.00000
    205       5.7332      1.00000
    206       5.7547      1.00000
    207       5.7556      1.00000
    208       5.7750      1.00000
    209       5.8121      1.00000
    210       5.8154      1.00000
    211       5.8454      1.00000
    212       5.9298      1.00000
    213       5.9658      1.00000
    214       5.9819      1.00000
    215       5.9994      1.00000
    216       6.0902      1.00000
    217       6.1247      1.00000
    218       6.1392      1.00000
    219       6.1752      1.00000
    220       6.2033      1.00000
    221       6.2547      1.00000
    222       6.2892      1.00000
    223       6.3414      1.00000
    224       6.3824      1.00000
    225       6.7502      1.04110
    226       6.8046      0.90640
    227       6.8123      0.88288
    228       6.9219      0.54051
    229       7.1626      0.04427
    230       7.1691      0.03858
    231       7.1703      0.02316
    232       7.2328      0.00852
    233       7.2922     -0.00163
    234       7.3326     -0.00034
    235       7.3516     -0.00037
    236       7.3587     -0.00000
    237       7.4746      0.00000
    238       7.4884      0.00000
    239       7.5546      0.00000
    240       7.5951      0.00000
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    242       7.6468      0.00000
    243       7.6685      0.00000
    244       7.7359      0.00000
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    247       7.9514      0.00000
    248       8.0308      0.00000
    249       8.0729      0.00000
    250       8.0847      0.00000
    251       8.1684      0.00000
    252       8.2206      0.00000
    253       8.2386      0.00000
    254       8.2576      0.00000
    255       8.3364      0.00000
    256       8.4244      0.00000
    257       9.5434      0.00000
    258       9.7710      0.00000
    259       9.9703      0.00000
    260      10.0542      0.00000
    261      10.1444      0.00000
    262      10.2477      0.00000
    263      10.3295      0.00000
    264      10.4336      0.00000
    265      10.4593      0.00000
    266      10.6742      0.00000
    267      11.1337      0.00000
    268      11.2036      0.00000
    269      11.2927      0.00000
    270      11.2933      0.00000
    271      11.5204      0.00000
    272      11.5517      0.00000
    273      11.6411      0.00000
    274      11.6641      0.00000
    275      11.7743      0.00000
    276      11.8908      0.00000
    277      11.9041      0.00000
    278      12.0948      0.00000
    279      12.1580      0.00000
    280      12.3964      0.00000
    281      12.4825      0.00000
    282      12.6326      0.00000
    283      12.6602      0.00000
    284      12.7475      0.00000
    285      12.8130      0.00000
    286      12.8339      0.00000
    287      12.8584      0.00000
    288      12.8852      0.00000
    289      12.8911      0.00000
    290      12.9080      0.00000
    291      12.9739      0.00000
    292      13.0288      0.00000
    293      13.0882      0.00000
    294      13.0996      0.00000
    295      13.1583      0.00000
    296      13.2687      0.00000
    297      13.2758      0.00000
    298      13.2975      0.00000
    299      13.3187      0.00000
    300      13.3209      0.00000
    301      13.3257      0.00000
    302      13.4758      0.00000
    303      13.5862      0.00000
    304      13.6276      0.00000
    305      13.6333      0.00000
    306      13.8105      0.00000
    307      13.8151      0.00000
    308      13.8963      0.00000
    309      13.9096      0.00000
    310      13.9144      0.00000
    311      14.0101      0.00000
    312      14.0639      0.00000
    313      14.2181      0.00000
    314      14.2797      0.00000
    315      14.2817      0.00000
    316      14.3150      0.00000
    317      14.4074      0.00000
    318      14.4254      0.00000
    319      14.5266      0.00000
    320      14.6584      0.00000
    321      14.7242      0.00000
    322      14.9153      0.00000
    323      14.9245      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6513      1.00000
      2     -51.6508      1.00000
      3     -51.6507      1.00000
      4     -51.6495      1.00000
      5     -51.6494      1.00000
      6     -51.6489      1.00000
      7     -51.6135      1.00000
      8     -51.6103      1.00000
      9     -51.6100      1.00000
     10     -51.6087      1.00000
     11     -51.6085      1.00000
     12     -51.6081      1.00000
     13     -51.6066      1.00000
     14     -51.6065      1.00000
     15     -51.6064      1.00000
     16     -51.6052      1.00000
     17     -51.6046      1.00000
     18     -51.6046      1.00000
     19     -51.6022      1.00000
     20     -51.6021      1.00000
     21     -51.6020      1.00000
     22     -51.5996      1.00000
     23     -51.5996      1.00000
     24     -51.5982      1.00000
     25     -51.5938      1.00000
     26     -51.5938      1.00000
     27     -51.5923      1.00000
     28     -51.5772      1.00000
     29     -51.5772      1.00000
     30     -51.5772      1.00000
     31     -51.5734      1.00000
     32     -51.5710      1.00000
     33     -51.5707      1.00000
     34     -51.5707      1.00000
     35     -51.5699      1.00000
     36     -51.5698      1.00000
     37     -51.5695      1.00000
     38     -51.5668      1.00000
     39     -51.5668      1.00000
     40     -51.5638      1.00000
     41     -51.5604      1.00000
     42     -51.5604      1.00000
     43     -51.5585      1.00000
     44     -51.5580      1.00000
     45     -51.5580      1.00000
     46     -51.5310      1.00000
     47     -51.5310      1.00000
     48     -51.5310      1.00000
     49      -8.3508      1.00000
     50      -8.3258      1.00000
     51      -8.3246      1.00000
     52      -8.2658      1.00000
     53      -7.5746      1.00000
     54      -7.5458      1.00000
     55      -7.5311      1.00000
     56      -7.4296      1.00000
     57      -7.1091      1.00000
     58      -7.0928      1.00000
     59      -7.0685      1.00000
     60      -6.8951      1.00000
     61      -6.6574      1.00000
     62      -6.6391      1.00000
     63      -6.6186      1.00000
     64      -6.5975      1.00000
     65      -6.5960      1.00000
     66      -6.5696      1.00000
     67      -6.5385      1.00000
     68      -6.5209      1.00000
     69      -6.4449      1.00000
     70      -6.4046      1.00000
     71      -6.4012      1.00000
     72      -6.3739      1.00000
     73      -6.3434      1.00000
     74      -6.2701      1.00000
     75      -6.2512      1.00000
     76      -6.1571      1.00000
     77      -5.9494      1.00000
     78      -5.9269      1.00000
     79      -5.9065      1.00000
     80      -5.8541      1.00000
     81      -0.7816      1.00000
     82      -0.7399      1.00000
     83      -0.6853      1.00000
     84      -0.5701      1.00000
     85      -0.3229      1.00000
     86      -0.2901      1.00000
     87      -0.2413      1.00000
     88       0.2577      1.00000
     89       0.3166      1.00000
     90       0.3271      1.00000
     91       0.3472      1.00000
     92       0.4384      1.00000
     93       0.6298      1.00000
     94       0.6886      1.00000
     95       0.6931      1.00000
     96       0.7167      1.00000
     97       0.8368      1.00000
     98       0.9226      1.00000
     99       0.9259      1.00000
    100       0.9791      1.00000
    101       1.1475      1.00000
    102       1.1573      1.00000
    103       1.1667      1.00000
    104       1.1702      1.00000
    105       1.1930      1.00000
    106       1.2272      1.00000
    107       1.2802      1.00000
    108       1.3006      1.00000
    109       1.3204      1.00000
    110       1.3540      1.00000
    111       1.4252      1.00000
    112       1.5780      1.00000
    113       1.9173      1.00000
    114       1.9686      1.00000
    115       1.9827      1.00000
    116       1.9873      1.00000
    117       2.0011      1.00000
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    120       2.1401      1.00000
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    122       2.2917      1.00000
    123       2.3440      1.00000
    124       2.4822      1.00000
    125       2.4908      1.00000
    126       2.5594      1.00000
    127       2.5698      1.00000
    128       2.5704      1.00000
    129       2.6399      1.00000
    130       2.6415      1.00000
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    133       2.7116      1.00000
    134       2.7239      1.00000
    135       2.7406      1.00000
    136       2.7560      1.00000
    137       2.7626      1.00000
    138       2.7795      1.00000
    139       2.7941      1.00000
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    141       2.8196      1.00000
    142       2.8691      1.00000
    143       2.8942      1.00000
    144       2.9161      1.00000
    145       2.9462      1.00000
    146       3.0321      1.00000
    147       3.0347      1.00000
    148       3.0631      1.00000
    149       3.0899      1.00000
    150       3.1142      1.00000
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    152       3.2260      1.00000
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    154       3.4143      1.00000
    155       3.4237      1.00000
    156       3.6795      1.00000
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    162       4.0288      1.00000
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    165       4.1415      1.00000
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    167       4.1970      1.00000
    168       4.2230      1.00000
    169       4.2731      1.00000
    170       4.3011      1.00000
    171       4.3717      1.00000
    172       4.3869      1.00000
    173       4.8670      1.00000
    174       4.8929      1.00000
    175       4.9047      1.00000
    176       4.9155      1.00000
    177       5.2079      1.00000
    178       5.2332      1.00000
    179       5.2345      1.00000
    180       5.2507      1.00000
    181       5.2617      1.00000
    182       5.3281      1.00000
    183       5.3394      1.00000
    184       5.4072      1.00000
    185       5.4283      1.00000
    186       5.4625      1.00000
    187       5.4722      1.00000
    188       5.4798      1.00000
    189       5.5502      1.00000
    190       5.5790      1.00000
    191       5.5811      1.00000
    192       5.5934      1.00000
    193       5.6161      1.00000
    194       5.6259      1.00000
    195       5.6274      1.00000
    196       5.6388      1.00000
    197       5.6603      1.00000
    198       5.6617      1.00000
    199       5.6670      1.00000
    200       5.6728      1.00000
    201       5.6825      1.00000
    202       5.6855      1.00000
    203       5.6957      1.00000
    204       5.6977      1.00000
    205       5.7125      1.00000
    206       5.7138      1.00000
    207       5.7363      1.00000
    208       5.7384      1.00000
    209       5.7620      1.00000
    210       5.8649      1.00000
    211       5.9061      1.00000
    212       5.9190      1.00000
    213       5.9271      1.00000
    214       5.9372      1.00000
    215       5.9502      1.00000
    216       5.9836      1.00000
    217       6.0044      1.00000
    218       6.0092      1.00000
    219       6.0329      1.00000
    220       6.0546      1.00000
    221       6.2117      1.00000
    222       6.2221      1.00000
    223       6.2691      1.00000
    224       6.3860      1.00000
    225       7.1392      0.27888
    226       7.1874      0.11735
    227       7.1956      0.09612
    228       7.2059     -0.01768
    229       7.2372      0.00354
    230       7.2589     -0.00324
    231       7.3842     -0.02934
    232       7.3989     -0.01919
    233       7.4354     -0.01396
    234       7.4878     -0.00096
    235       7.4949     -0.00086
    236       7.5073     -0.00000
    237       7.5775      0.00000
    238       7.5987      0.00000
    239       7.6107      0.00000
    240       7.6173      0.00000
    241       7.6639      0.00000
    242       7.6917      0.00000
    243       7.7014      0.00000
    244       7.7073      0.00000
    245       7.7118      0.00000
    246       7.7328      0.00000
    247       7.7425      0.00000
    248       7.7595      0.00000
    249       7.8106      0.00000
    250       7.8857      0.00000
    251       7.8872      0.00000
    252       8.0181      0.00000
    253       8.0837      0.00000
    254       8.0900      0.00000
    255       8.2609      0.00000
    256       8.2758      0.00000
    257       9.9531      0.00000
    258      10.0524      0.00000
    259      10.0970      0.00000
    260      10.1350      0.00000
    261      10.2090      0.00000
    262      10.3246      0.00000
    263      10.4285      0.00000
    264      10.5088      0.00000
    265      10.6177      0.00000
    266      10.6194      0.00000
    267      10.7278      0.00000
    268      10.8280      0.00000
    269      10.8958      0.00000
    270      10.9588      0.00000
    271      11.1174      0.00000
    272      11.1362      0.00000
    273      11.1445      0.00000
    274      11.3116      0.00000
    275      11.4762      0.00000
    276      11.7962      0.00000
    277      11.9502      0.00000
    278      12.0738      0.00000
    279      12.1744      0.00000
    280      12.1912      0.00000
    281      12.3377      0.00000
    282      12.4007      0.00000
    283      12.5365      0.00000
    284      12.6269      0.00000
    285      12.8192      0.00000
    286      12.8268      0.00000
    287      12.8426      0.00000
    288      12.8878      0.00000
    289      12.8920      0.00000
    290      12.9607      0.00000
    291      12.9863      0.00000
    292      13.0255      0.00000
    293      13.1535      0.00000
    294      13.1690      0.00000
    295      13.2904      0.00000
    296      13.2951      0.00000
    297      13.3682      0.00000
    298      13.3888      0.00000
    299      13.3993      0.00000
    300      13.4479      0.00000
    301      13.4601      0.00000
    302      13.4695      0.00000
    303      13.5147      0.00000
    304      13.6051      0.00000
    305      13.6651      0.00000
    306      13.6868      0.00000
    307      13.7732      0.00000
    308      13.7980      0.00000
    309      13.8154      0.00000
    310      13.8375      0.00000
    311      13.9198      0.00000
    312      14.0579      0.00000
    313      14.3153      0.00000
    314      14.3440      0.00000
    315      14.3966      0.00000
    316      14.5794      0.00000
    317      14.5825      0.00000
    318      14.6227      0.00000
    319      14.8967      0.00000
    320      14.9076      0.00000
    321      15.0130      0.00000
    322      15.0321      0.00000
    323      15.1039      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6512      1.00000
      2     -51.6508      1.00000
      3     -51.6508      1.00000
      4     -51.6494      1.00000
      5     -51.6494      1.00000
      6     -51.6489      1.00000
      7     -51.6136      1.00000
      8     -51.6101      1.00000
      9     -51.6101      1.00000
     10     -51.6086      1.00000
     11     -51.6084      1.00000
     12     -51.6084      1.00000
     13     -51.6066      1.00000
     14     -51.6064      1.00000
     15     -51.6064      1.00000
     16     -51.6052      1.00000
     17     -51.6046      1.00000
     18     -51.6046      1.00000
     19     -51.6023      1.00000
     20     -51.6020      1.00000
     21     -51.6020      1.00000
     22     -51.5996      1.00000
     23     -51.5996      1.00000
     24     -51.5982      1.00000
     25     -51.5938      1.00000
     26     -51.5938      1.00000
     27     -51.5923      1.00000
     28     -51.5772      1.00000
     29     -51.5772      1.00000
     30     -51.5772      1.00000
     31     -51.5734      1.00000
     32     -51.5711      1.00000
     33     -51.5707      1.00000
     34     -51.5707      1.00000
     35     -51.5699      1.00000
     36     -51.5699      1.00000
     37     -51.5695      1.00000
     38     -51.5668      1.00000
     39     -51.5668      1.00000
     40     -51.5638      1.00000
     41     -51.5604      1.00000
     42     -51.5604      1.00000
     43     -51.5585      1.00000
     44     -51.5580      1.00000
     45     -51.5580      1.00000
     46     -51.5310      1.00000
     47     -51.5310      1.00000
     48     -51.5310      1.00000
     49      -8.2659      1.00000
     50      -8.2520      1.00000
     51      -8.2520      1.00000
     52      -8.2487      1.00000
     53      -7.8003      1.00000
     54      -7.7884      1.00000
     55      -7.7884      1.00000
     56      -7.5317      1.00000
     57      -6.8535      1.00000
     58      -6.8535      1.00000
     59      -6.7857      1.00000
     60      -6.7610      1.00000
     61      -6.6267      1.00000
     62      -6.6267      1.00000
     63      -6.5946      1.00000
     64      -6.5753      1.00000
     65      -6.5753      1.00000
     66      -6.5514      1.00000
     67      -6.5514      1.00000
     68      -6.5003      1.00000
     69      -6.4640      1.00000
     70      -6.4640      1.00000
     71      -6.4185      1.00000
     72      -6.4185      1.00000
     73      -6.3591      1.00000
     74      -6.3591      1.00000
     75      -6.3401      1.00000
     76      -6.2167      1.00000
     77      -5.9449      1.00000
     78      -5.9449      1.00000
     79      -5.9232      1.00000
     80      -5.8997      1.00000
     81      -0.7164      1.00000
     82      -0.6456      1.00000
     83      -0.6456      1.00000
     84      -0.4802      1.00000
     85      -0.3997      1.00000
     86      -0.3997      1.00000
     87      -0.3818      1.00000
     88       0.3794      1.00000
     89       0.4376      1.00000
     90       0.4376      1.00000
     91       0.4658      1.00000
     92       0.4876      1.00000
     93       0.5015      1.00000
     94       0.5015      1.00000
     95       0.5520      1.00000
     96       0.5520      1.00000
     97       0.9506      1.00000
     98       0.9506      1.00000
     99       0.9824      1.00000
    100       0.9824      1.00000
    101       0.9942      1.00000
    102       1.0180      1.00000
    103       1.0446      1.00000
    104       1.0446      1.00000
    105       1.1883      1.00000
    106       1.1883      1.00000
    107       1.2763      1.00000
    108       1.4125      1.00000
    109       1.6909      1.00000
    110       1.6909      1.00000
    111       1.7500      1.00000
    112       1.8593      1.00000
    113       1.8941      1.00000
    114       1.9146      1.00000
    115       1.9146      1.00000
    116       1.9448      1.00000
    117       1.9448      1.00000
    118       1.9990      1.00000
    119       1.9990      1.00000
    120       2.0004      1.00000
    121       2.3376      1.00000
    122       2.3570      1.00000
    123       2.3570      1.00000
    124       2.4235      1.00000
    125       2.4235      1.00000
    126       2.4597      1.00000
    127       2.5197      1.00000
    128       2.5270      1.00000
    129       2.5270      1.00000
    130       2.5315      1.00000
    131       2.5877      1.00000
    132       2.5877      1.00000
    133       2.6104      1.00000
    134       2.6104      1.00000
    135       2.6239      1.00000
    136       2.6333      1.00000
    137       2.6333      1.00000
    138       2.6484      1.00000
    139       2.7038      1.00000
    140       2.7038      1.00000
    141       2.7882      1.00000
    142       2.8702      1.00000
    143       2.9065      1.00000
    144       2.9065      1.00000
    145       2.9414      1.00000
    146       2.9414      1.00000
    147       3.0296      1.00000
    148       3.0330      1.00000
    149       3.0330      1.00000
    150       3.0607      1.00000
    151       3.0607      1.00000
    152       3.0660      1.00000
    153       3.4193      1.00000
    154       3.4193      1.00000
    155       3.5225      1.00000
    156       3.5472      1.00000
    157       3.7485      1.00000
    158       3.7485      1.00000
    159       3.7854      1.00000
    160       3.8199      1.00000
    161       3.8199      1.00000
    162       4.0695      1.00000
    163       4.0695      1.00000
    164       4.1376      1.00000
    165       4.4719      1.00000
    166       4.5812      1.00000
    167       4.5993      1.00000
    168       4.5993      1.00000
    169       4.8512      1.00000
    170       4.8535      1.00000
    171       4.8535      1.00000
    172       4.9290      1.00000
    173       4.9290      1.00000
    174       4.9573      1.00000
    175       4.9788      1.00000
    176       4.9788      1.00000
    177       5.1690      1.00000
    178       5.1690      1.00000
    179       5.1805      1.00000
    180       5.2197      1.00000
    181       5.2200      1.00000
    182       5.2200      1.00000
    183       5.2253      1.00000
    184       5.2253      1.00000
    185       5.3412      1.00000
    186       5.3412      1.00000
    187       5.3513      1.00000
    188       5.3743      1.00000
    189       5.5322      1.00000
    190       5.5398      1.00000
    191       5.5536      1.00000
    192       5.5536      1.00000
    193       5.5723      1.00000
    194       5.5723      1.00000
    195       5.5943      1.00000
    196       5.6288      1.00000
    197       5.6288      1.00000
    198       5.6428      1.00000
    199       5.6527      1.00000
    200       5.6560      1.00000
    201       5.6560      1.00000
    202       5.6592      1.00000
    203       5.6592      1.00000
    204       5.6637      1.00000
    205       5.7691      1.00000
    206       5.7691      1.00000
    207       5.7769      1.00000
    208       5.7769      1.00000
    209       5.7997      1.00000
    210       5.8890      1.00000
    211       5.9021      1.00000
    212       5.9272      1.00000
    213       5.9272      1.00000
    214       5.9425      1.00000
    215       5.9425      1.00000
    216       5.9461      1.00000
    217       5.9793      1.00000
    218       5.9793      1.00000
    219       6.0271      1.00000
    220       6.0271      1.00000
    221       6.0524      1.00000
    222       6.0613      1.00000
    223       6.0613      1.00000
    224       6.0958      1.00000
    225       7.0839      0.32093
    226       7.1138      0.19959
    227       7.1138      0.19318
    228       7.3264     -0.08457
    229       7.3400     -0.03098
    230       7.3400     -0.02882
    231       7.3746     -0.02674
    232       7.4617     -0.02921
    233       7.4617     -0.01835
    234       7.4774     -0.00101
    235       7.4774     -0.00091
    236       7.5166     -0.00000
    237       7.5373      0.00000
    238       7.5373      0.00000
    239       7.5714      0.00000
    240       7.5714      0.00000
    241       7.5795      0.00000
    242       7.7652      0.00000
    243       7.7652      0.00000
    244       7.7674      0.00000
    245       7.8590      0.00000
    246       7.9272      0.00000
    247       7.9272      0.00000
    248       7.9900      0.00000
    249       8.1369      0.00000
    250       8.1369      0.00000
    251       8.1387      0.00000
    252       8.1509      0.00000
    253       8.1509      0.00000
    254       8.3473      0.00000
    255       8.3620      0.00000
    256       8.3620      0.00000
    257       9.4016      0.00000
    258       9.5672      0.00000
    259       9.5672      0.00000
    260       9.6246      0.00000
    261      10.0707      0.00000
    262      10.2595      0.00000
    263      10.2595      0.00000
    264      10.2895      0.00000
    265      10.3049      0.00000
    266      10.3049      0.00000
    267      10.4761      0.00000
    268      10.4761      0.00000
    269      10.5799      0.00000
    270      10.9417      0.00000
    271      10.9417      0.00000
    272      11.0718      0.00000
    273      11.4915      0.00000
    274      11.6119      0.00000
    275      11.6119      0.00000
    276      11.6809      0.00000
    277      11.6809      0.00000
    278      11.8000      0.00000
    279      11.8401      0.00000
    280      11.9252      0.00000
    281      11.9252      0.00000
    282      11.9736      0.00000
    283      12.0216      0.00000
    284      12.0216      0.00000
    285      12.2574      0.00000
    286      12.3891      0.00000
    287      12.3891      0.00000
    288      12.4328      0.00000
    289      12.7753      0.00000
    290      12.8497      0.00000
    291      12.8497      0.00000
    292      13.4614      0.00000
    293      13.4614      0.00000
    294      13.4623      0.00000
    295      13.5222      0.00000
    296      13.5612      0.00000
    297      13.5612      0.00000
    298      13.5622      0.00000
    299      13.6109      0.00000
    300      13.6109      0.00000
    301      13.6579      0.00000
    302      13.8844      0.00000
    303      13.8844      0.00000
    304      13.9785      0.00000
    305      13.9785      0.00000
    306      14.0836      0.00000
    307      14.1389      0.00000
    308      14.1389      0.00000
    309      14.5816      0.00000
    310      14.5816      0.00000
    311      14.6542      0.00000
    312      14.7188      0.00000
    313      14.7188      0.00000
    314      14.7207      0.00000
    315      14.7944      0.00000
    316      14.8193      0.00000
    317      14.8193      0.00000
    318      14.8411      0.00000
    319      15.0256      0.00000
    320      15.0256      0.00000
    321      15.0375      0.00000
    322      15.0873      0.00000
    323      15.1204      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.503  14.495   0.000   0.000  -0.000   0.000   0.000  -0.000
 14.495  24.709   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   1.983  -0.000   0.000   5.731  -0.000   0.000
  0.000   0.000  -0.000   1.983   0.000  -0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
  0.000   0.000   5.731  -0.000   0.000  16.469  -0.000   0.000
  0.000   0.000  -0.000   5.731   0.000  -0.000  16.469   0.000
 -0.000  -0.000   0.000   0.000   5.731   0.000   0.000  16.469
 pseudopotential strength for first ion, spin component:           2
  8.503  14.495   0.000   0.000  -0.000   0.000   0.000  -0.000
 14.495  24.709   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   1.983  -0.000   0.000   5.731  -0.000   0.000
  0.000   0.000  -0.000   1.983   0.000  -0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
  0.000   0.000   5.731  -0.000   0.000  16.469  -0.000   0.000
  0.000   0.000  -0.000   5.731   0.000  -0.000  16.469   0.000
 -0.000  -0.000   0.000   0.000   5.731   0.000   0.000  16.469
 total augmentation occupancy for first ion, spin component:           1
  3.687  -1.028  -0.001  -0.001   0.006   0.000   0.000  -0.001
 -1.028   0.342   0.000   0.000  -0.002  -0.000  -0.000   0.000
 -0.001   0.000   1.215  -0.002  -0.000  -0.086   0.000  -0.000
 -0.001   0.000  -0.002   1.215  -0.000   0.000  -0.086  -0.000
  0.006  -0.002  -0.000  -0.000   1.231  -0.000  -0.000  -0.088
  0.000  -0.000  -0.086   0.000  -0.000   0.007  -0.000   0.000
  0.000  -0.000   0.000  -0.086  -0.000  -0.000   0.007   0.000
 -0.001   0.000  -0.000  -0.000  -0.088   0.000   0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.387   0.362   0.000   0.749
    2        0.387   0.364   0.000   0.751
    3        0.385   0.361   0.000   0.746
    4        0.387   0.361   0.000   0.748
    5        0.387   0.363   0.000   0.750
    6        0.387   0.364   0.000   0.751
    7        0.394   0.350   0.000   0.744
    8        0.420   6.524   7.374  14.317
    9        0.420   6.523   7.398  14.340
   10        0.412   6.512   7.422  14.346
   11        0.413   6.512   7.429  14.354
   12        0.416   6.509   7.400  14.324
   13        0.420   6.522   7.393  14.335
   14        0.419   6.523   7.461  14.402
   15        0.419   6.522   7.462  14.402
   16        0.412   6.512   7.424  14.349
   17        0.419   6.523   7.473  14.414
   18        0.420   6.523   7.377  14.320
   19        0.415   6.509   7.400  14.324
   20        0.420   6.523   7.401  14.344
   21        0.419   6.524   7.410  14.353
   22        0.413   6.511   7.420  14.344
   23        0.414   6.508   7.451  14.373
   24        1.329   2.394   0.000   3.723
   25        1.327   2.387   0.000   3.714
   26        1.337   2.330   0.000   3.667
   27        1.327   2.381   0.000   3.708
   28        1.330   2.396   0.000   3.726
   29        1.327   2.385   0.000   3.713
   30        1.330   2.394   0.000   3.724
   31        1.360   2.295   0.000   3.655
   32        1.329   2.388   0.000   3.717
   33        1.326   2.389   0.000   3.715
   34        1.329   2.387   0.000   3.716
   35        1.329   2.380   0.000   3.709
   36        1.329   2.382   0.000   3.711
   37        1.360   2.295   0.000   3.654
   38        1.330   2.387   0.000   3.717
   39        1.327   2.384   0.000   3.711
   40        1.329   2.382   0.000   3.711
   41        1.328   2.381   0.000   3.708
   42        1.329   2.388   0.000   3.716
   43        1.360   2.296   0.000   3.655
   44        1.329   2.384   0.000   3.713
   45        1.327   2.383   0.000   3.709
   46        1.329   2.389   0.000   3.718
   47        1.327   2.388   0.000   3.714
   48        1.329   2.389   0.000   3.719
   49        1.330   2.385   0.000   3.714
   50        1.330   2.383   0.000   3.712
   51        1.328   2.387   0.000   3.715
   52        1.359   2.293   0.000   3.652
   53        1.329   2.375   0.000   3.705
   54        1.326   2.389   0.000   3.715
   55        1.327   2.389   0.000   3.716
--------------------------------------------------
tot         52.023 182.736 118.695 353.453
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000   0.001   0.001
    9        0.000   0.000   0.005   0.005
   10        0.000   0.000   0.004   0.004
   11        0.000   0.000   0.006   0.006
   12        0.000   0.000   0.002   0.002
   13        0.000   0.000   0.002   0.002
   14        0.000   0.000   0.003   0.003
   15        0.000   0.000  -0.001  -0.001
   16        0.000   0.000   0.006   0.006
   17       -0.000   0.000   0.004   0.004
   18       -0.000   0.000   0.002   0.002
   19        0.000   0.000   0.003   0.003
   20        0.000   0.000   0.001   0.001
   21        0.000   0.000   0.001   0.001
   22        0.000   0.000   0.001   0.001
   23        0.000   0.000   0.002   0.002
   24        0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000  -0.000   0.000  -0.000
   29        0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000  -0.000   0.000   0.000
   35        0.000  -0.000   0.000  -0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42        0.000  -0.000   0.000  -0.000
   43        0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000   0.000  -0.000
   50        0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54        0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.002  -0.002   0.041   0.041
 
    CHARGE:  cpu time    0.6768: real time    0.6809
    FORLOC:  cpu time    0.0555: real time    0.0558
    FORNL :  cpu time    3.7971: real time    3.8216
    STRESS:  cpu time   11.3824: real time   11.4555
    FORCOR:  cpu time    0.3285: real time    0.3303
    FORHAR:  cpu time    0.0819: real time    0.0823
    MIXING:  cpu time    0.0095: real time    0.0096
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1269.90712  1269.90712  1269.90712
  Ewald   -9873.74356 -9873.74356 -9873.74356    45.64370   -45.64370    45.64370
  Hartree  7603.66439  7603.66439  7603.66439    26.64519   -26.64519    26.64519
  E(xc)   -2320.39904 -2320.39904 -2320.39904    -0.06027     0.06027    -0.06027
  Local   -5110.92178 -5110.92178 -5110.92178   -71.47418    71.47418   -71.47418
  n-local  1922.18937  1926.26385  1931.38419     1.40617    -1.45564     1.36395
  augment  1768.74855  1768.74855  1768.74855     0.39070    -0.39070     0.39070
  Kinetic  4719.31051  4741.46638  4747.70353    -1.48346     1.67347    -1.58119
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02829     0.02829     0.02829     0.97435    -0.97435     0.97435
  in kB       0.05119     0.05119     0.05119     1.76296    -1.76296     1.76296
  external pressure =        0.05 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.602725095  9.602725095  9.602725095     0.104137106  0.104137106  0.104137106


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.628E+00 -.181E+01 -.181E+01   -.597E+00 0.179E+01 0.179E+01   -.569E-01 0.307E-01 0.307E-01   -.119E-03 0.130E-03 0.130E-03
   0.213E+01 0.302E+01 0.302E+01   -.244E+01 -.327E+01 -.327E+01   0.312E+00 0.262E+00 0.262E+00   0.106E-04 -.191E-03 -.191E-03
   0.181E+01 -.181E+01 -.628E+00   -.179E+01 0.179E+01 0.597E+00   -.307E-01 0.307E-01 0.569E-01   -.130E-03 0.130E-03 0.119E-03
   0.181E+01 -.628E+00 -.181E+01   -.179E+01 0.597E+00 0.179E+01   -.307E-01 0.569E-01 0.307E-01   -.130E-03 0.119E-03 0.130E-03
   -.302E+01 -.213E+01 0.302E+01   0.327E+01 0.244E+01 -.327E+01   -.262E+00 -.312E+00 0.262E+00   0.191E-03 -.106E-04 -.191E-03
   -.302E+01 0.302E+01 -.213E+01   0.327E+01 -.327E+01 0.244E+01   -.262E+00 0.262E+00 -.312E+00   0.191E-03 -.191E-03 -.106E-04
   -.750E+01 0.750E+01 0.750E+01   0.711E+01 -.711E+01 -.711E+01   0.106E+01 -.106E+01 -.106E+01   -.438E-03 0.438E-03 0.438E-03
   0.327E+02 0.195E+02 0.345E+02   -.329E+02 -.172E+02 -.345E+02   0.162E+00 -.232E+01 0.403E-01   -.304E-03 0.844E-03 -.184E-02
   -.447E+02 -.206E+02 0.447E+02   0.449E+02 0.181E+02 -.449E+02   -.214E+00 0.251E+01 0.214E+00   0.126E-02 0.374E-03 -.126E-02
   0.514E+01 -.514E+01 -.310E+01   -.499E+01 0.499E+01 0.418E+01   -.194E+00 0.194E+00 -.108E+01   -.333E-03 0.333E-03 -.213E-02
   0.393E+01 -.393E+01 -.393E+01   -.410E+01 0.410E+01 0.410E+01   0.155E+00 -.155E+00 -.155E+00   0.219E-03 -.219E-03 -.219E-03
   0.419E+02 -.419E+02 -.242E+02   -.420E+02 0.420E+02 0.212E+02   0.132E+00 -.132E+00 0.302E+01   -.925E-03 0.925E-03 -.123E-03
   -.447E+02 0.447E+02 -.206E+02   0.449E+02 -.449E+02 0.181E+02   -.214E+00 0.214E+00 0.251E+01   0.126E-02 -.126E-02 0.374E-03
   -.195E+02 -.327E+02 0.345E+02   0.172E+02 0.329E+02 -.345E+02   0.232E+01 -.162E+00 0.403E-01   -.844E-03 0.304E-03 -.184E-02
   0.206E+02 0.447E+02 0.447E+02   -.181E+02 -.449E+02 -.449E+02   -.251E+01 0.214E+00 0.214E+00   -.374E-03 -.126E-02 -.126E-02
   0.514E+01 -.310E+01 -.514E+01   -.499E+01 0.418E+01 0.499E+01   -.194E+00 -.108E+01 0.194E+00   -.333E-03 -.213E-02 0.333E-03
   -.195E+02 0.345E+02 -.327E+02   0.172E+02 -.345E+02 0.329E+02   0.232E+01 0.403E-01 -.162E+00   -.844E-03 -.184E-02 0.304E-03
   0.327E+02 0.345E+02 0.195E+02   -.329E+02 -.345E+02 -.172E+02   0.162E+00 0.403E-01 -.232E+01   -.304E-03 -.184E-02 0.844E-03
   0.419E+02 -.242E+02 -.419E+02   -.420E+02 0.212E+02 0.420E+02   0.132E+00 0.302E+01 -.132E+00   -.925E-03 -.123E-03 0.925E-03
   -.345E+02 -.327E+02 0.195E+02   0.345E+02 0.329E+02 -.172E+02   -.403E-01 -.162E+00 -.232E+01   0.184E-02 0.304E-03 0.844E-03
   -.345E+02 0.195E+02 -.327E+02   0.345E+02 -.172E+02 0.329E+02   -.403E-01 -.232E+01 -.162E+00   0.184E-02 0.844E-03 0.304E-03
   0.310E+01 -.514E+01 -.514E+01   -.418E+01 0.499E+01 0.499E+01   0.108E+01 0.194E+00 0.194E+00   0.213E-02 0.333E-03 0.333E-03
   0.242E+02 -.419E+02 -.419E+02   -.212E+02 0.420E+02 0.420E+02   -.302E+01 -.132E+00 -.132E+00   0.123E-03 0.925E-03 0.925E-03
   -.180E+03 -.183E+03 0.180E+03   0.180E+03 0.182E+03 -.180E+03   -.158E+00 0.704E+00 0.158E+00   -.774E-03 0.134E-02 0.774E-03
   0.192E+03 -.192E+03 0.197E+03   -.192E+03 0.192E+03 -.196E+03   0.100E+00 -.100E+00 -.287E+00   -.171E-03 0.171E-03 -.164E-02
   0.200E+03 -.200E+03 -.200E+03   -.200E+03 0.200E+03 0.200E+03   0.173E+00 -.173E+00 -.173E+00   0.468E-03 -.468E-03 -.468E-03
   -.197E+03 -.192E+03 -.192E+03   0.196E+03 0.192E+03 0.192E+03   0.287E+00 -.100E+00 -.100E+00   0.164E-02 0.171E-03 0.171E-03
   -.180E+03 0.180E+03 -.183E+03   0.180E+03 -.180E+03 0.182E+03   -.158E+00 0.158E+00 0.704E+00   -.774E-03 0.774E-03 0.134E-02
   0.192E+03 0.197E+03 -.192E+03   -.192E+03 -.196E+03 0.192E+03   0.100E+00 -.287E+00 -.100E+00   -.171E-03 -.164E-02 0.171E-03
   0.183E+03 0.180E+03 0.180E+03   -.182E+03 -.180E+03 -.180E+03   -.704E+00 0.158E+00 0.158E+00   -.134E-02 0.774E-03 0.774E-03
   -.224E+03 0.224E+03 0.224E+03   0.227E+03 -.227E+03 -.227E+03   -.340E+01 0.340E+01 0.340E+01   0.544E-03 -.544E-03 -.544E-03
   -.178E+03 -.172E+03 0.188E+03   0.178E+03 0.172E+03 -.187E+03   -.836E-01 -.527E-01 -.312E+00   0.431E-03 0.214E-03 0.994E-03
   -.187E+03 -.193E+03 -.198E+03   0.187E+03 0.193E+03 0.197E+03   -.135E+00 -.138E+00 0.330E+00   0.918E-03 -.154E-02 0.779E-03
   -.178E+03 0.188E+03 -.172E+03   0.178E+03 -.187E+03 0.172E+03   -.836E-01 -.312E+00 -.527E-01   0.431E-03 0.994E-03 0.214E-03
   -.187E+03 0.197E+03 0.187E+03   0.187E+03 -.197E+03 -.187E+03   -.204E+00 -.292E+00 0.204E+00   -.101E-02 -.132E-02 0.101E-02
   0.191E+03 0.193E+03 0.193E+03   -.190E+03 -.193E+03 -.193E+03   -.175E+00 -.720E-01 -.720E-01   -.124E-02 -.104E-02 -.104E-02
   0.219E+03 0.224E+03 -.219E+03   -.222E+03 -.228E+03 0.222E+03   0.333E+01 0.339E+01 -.333E+01   0.346E-03 -.184E-02 -.346E-03
   0.191E+03 -.174E+03 -.174E+03   -.191E+03 0.174E+03 0.174E+03   -.488E+00 -.131E+00 -.131E+00   -.117E-02 -.162E-02 -.162E-02
   0.198E+03 -.193E+03 0.187E+03   -.197E+03 0.193E+03 -.187E+03   -.330E+00 -.138E+00 0.135E+00   -.779E-03 -.154E-02 -.918E-03
   -.193E+03 -.191E+03 0.193E+03   0.193E+03 0.190E+03 -.193E+03   0.720E-01 0.175E+00 -.720E-01   0.104E-02 0.124E-02 -.104E-02
   -.187E+03 0.187E+03 0.197E+03   0.187E+03 -.187E+03 -.197E+03   -.204E+00 0.204E+00 -.292E+00   -.101E-02 0.101E-02 -.132E-02
   0.172E+03 0.178E+03 0.188E+03   -.172E+03 -.178E+03 -.187E+03   0.527E-01 0.836E-01 -.312E+00   -.214E-03 -.431E-03 0.994E-03
   0.219E+03 -.219E+03 0.224E+03   -.222E+03 0.222E+03 -.228E+03   0.333E+01 -.333E+01 0.339E+01   0.346E-03 -.346E-03 -.184E-02
   0.174E+03 -.191E+03 -.174E+03   -.174E+03 0.191E+03 0.174E+03   0.131E+00 0.488E+00 -.131E+00   0.162E-02 0.117E-02 -.162E-02
   0.198E+03 0.187E+03 -.193E+03   -.197E+03 -.187E+03 0.193E+03   -.330E+00 0.135E+00 -.138E+00   -.779E-03 -.918E-03 -.154E-02
   -.188E+03 0.178E+03 -.172E+03   0.187E+03 -.178E+03 0.172E+03   0.312E+00 0.836E-01 -.527E-01   -.994E-03 -.431E-03 0.214E-03
   -.187E+03 -.198E+03 -.193E+03   0.187E+03 0.197E+03 0.193E+03   -.135E+00 0.330E+00 -.138E+00   0.918E-03 0.779E-03 -.154E-02
   -.188E+03 -.172E+03 0.178E+03   0.187E+03 0.172E+03 -.178E+03   0.312E+00 -.527E-01 0.836E-01   -.994E-03 0.214E-03 -.431E-03
   0.174E+03 -.174E+03 -.191E+03   -.174E+03 0.174E+03 0.191E+03   0.131E+00 -.131E+00 0.488E+00   0.162E-02 -.162E-02 0.117E-02
   -.193E+03 0.193E+03 -.191E+03   0.193E+03 -.193E+03 0.190E+03   0.720E-01 -.720E-01 0.175E+00   0.104E-02 -.104E-02 0.124E-02
   0.172E+03 0.188E+03 0.178E+03   -.172E+03 -.187E+03 -.178E+03   0.527E-01 -.312E+00 0.836E-01   -.214E-03 0.994E-03 -.431E-03
   -.224E+03 -.219E+03 -.219E+03   0.228E+03 0.222E+03 0.222E+03   -.339E+01 -.333E+01 -.333E+01   0.184E-02 -.346E-03 -.346E-03
   -.197E+03 0.187E+03 0.187E+03   0.197E+03 -.187E+03 -.187E+03   0.292E+00 0.204E+00 0.204E+00   0.132E-02 0.101E-02 0.101E-02
   0.193E+03 0.187E+03 -.198E+03   -.193E+03 -.187E+03 0.197E+03   0.138E+00 0.135E+00 0.330E+00   0.154E-02 -.918E-03 0.779E-03
   0.193E+03 -.198E+03 0.187E+03   -.193E+03 0.197E+03 -.187E+03   0.138E+00 0.330E+00 0.135E+00   0.154E-02 0.779E-03 -.918E-03
 -----------------------------------------------------------------------------------------------
   0.168E+00 -.168E+00 -.168E+00   -.171E-12 0.426E-12 0.568E-13   -.177E+00 0.177E+00 0.177E+00   0.905E-02 -.905E-02 -.905E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00132     -0.00155     -0.00155        -0.026259      0.014833      0.014833
      2.38574      7.20141      7.20141         0.003254      0.016094      0.016094
      4.80292     -0.00155      4.80269        -0.014833      0.014833      0.026259
      4.80292      4.80269     -0.00155        -0.014833      0.026259      0.014833
      7.20268      2.41562      7.20141        -0.016094     -0.003254      0.016094
      7.20268      7.20141      2.41562        -0.016094      0.016094     -0.003254
      2.15368      2.64769      2.64769         0.679719     -0.679719     -0.679719
      1.21049      1.20246      6.04369         0.008742      0.022330     -0.004775
      8.37736      8.38780      6.02673        -0.004434      0.001167      0.004434
      3.59902      1.20234      8.43616        -0.038427      0.038427     -0.002367
      5.99667      8.40742      8.40742        -0.016603      0.016603      0.016603
      1.22002      3.58134      8.37971        -0.018359      0.018359      0.039639
      8.37736      6.02673      8.38780        -0.004434      0.004434      0.001167
      3.59891      3.59088      6.04369        -0.022330     -0.008742     -0.004775
      6.01628      6.02673      6.02673        -0.001167      0.004434      0.004434
      3.59902      8.43616      1.20234        -0.038427     -0.002367      0.038427
      3.59891      6.04369      3.59088        -0.022330     -0.004775     -0.008742
      1.21049      6.04369      1.20246         0.008742     -0.004775      0.022330
      1.22002      8.37971      3.58134        -0.018359      0.039639      0.018359
      8.36040      3.59088      1.20246         0.004775     -0.008742      0.022330
      8.36040      1.20246      3.59088         0.004775      0.022330     -0.008742
      5.96793      1.20234      1.20234         0.002367      0.038427      0.038427
      6.02438      3.58134      3.58134        -0.039639      0.018359      0.018359
      1.00912      1.07796      3.79224         0.066578      0.050941     -0.066578
      6.12735      8.27673      6.14450        -0.008339      0.008339      0.015596
      3.66424      1.13713      1.13713        -0.030578      0.030578      0.030578
      8.25958      8.27673      8.27673        -0.015596      0.008339      0.008339
      1.00912      3.79224      1.07796         0.066578     -0.066578      0.050941
      6.12735      6.14450      8.27673        -0.008339      0.015596      0.008339
      3.72340      3.79224      3.79224        -0.050941     -0.066578     -0.066578
      8.24162      6.16246      6.16246         0.003051     -0.003051     -0.003051
      1.05674      5.86883      8.50401        -0.013007      0.007122      0.015316
      3.47499      8.28853      3.45515        -0.017005      0.002688      0.038289
      1.05674      8.50401      5.86883        -0.013007      0.015316      0.007122
      3.47866      6.15124      1.32270        -0.011972      0.036204      0.011972
      3.72554      8.54079      8.54079        -0.021750      0.024376      0.024376
      1.36975      6.15015      3.43161        -0.009735      0.087105      0.009735
      3.71653      5.88255      5.88255        -0.004185     -0.003051     -0.003051
      1.34621      8.28853      1.32637        -0.038289      0.002688      0.017005
      5.86330      1.07582      8.54079        -0.024376      0.021750      0.024376
      3.47866      1.32270      6.15124        -0.011972      0.011972      0.036204
      8.53526      3.74462      8.50401        -0.007122      0.013007      0.015316
      1.36975      3.43161      6.15015        -0.009735      0.009735      0.087105
      8.52153      1.08484      5.88255         0.003051      0.004185     -0.003051
      1.34621      1.32637      8.28853        -0.038289      0.017005      0.002688
      5.90008      3.74462      5.86883        -0.015316      0.013007      0.007122
      3.47499      3.45515      8.28853        -0.017005      0.038289      0.002688
      5.90008      5.86883      3.74462        -0.015316      0.007122      0.013007
      8.52153      5.88255      1.08484         0.003051     -0.003051      0.004185
      5.86330      8.54079      1.07582        -0.024376      0.024376      0.021750
      8.53526      8.50401      3.74462        -0.007122      0.015316      0.013007
      8.25394      3.43161      3.43161        -0.087105      0.009735      0.009735
      8.25285      1.32270      1.32270        -0.036204      0.011972      0.011972
      6.11556      1.32637      3.45515        -0.002688      0.017005      0.038289
      6.11556      3.45515      1.32637        -0.002688      0.038289      0.017005
 -----------------------------------------------------------------------------------
    total drift:                                0.000223     -0.000225     -0.000226


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.97961802 eV

  energy  without entropy=     -299.97961802  energy(sigma->0) =     -299.97961802
 
 d Force = 0.9307570E-02[ 0.797E-02, 0.106E-01]  d Energy = 0.9049045E-02 0.259E-03
 d Force = 0.2019964E+00[ 0.170E+00, 0.234E+00]  d Ewald  = 0.2020059E+00-0.945E-05


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


    POTLOK:  cpu time    0.3030: real time    0.3046


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


  energy of chain is (eV)         0.000000 for this image         0.000000
  tangential force (eV/A)        -1.176261
  left and right image   0.448259  0.442335 A
 TANGENT                                        CHAIN-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00261     -0.00211     -0.00211         0.003070     -0.002484     -0.002484
     -0.00063      0.01624      0.01624        -0.000738      0.019108      0.019108
      0.00211     -0.00211     -0.00261         0.002484     -0.002484     -0.003070
      0.00211     -0.00261     -0.00211         0.002484     -0.003070     -0.002484
     -0.01624      0.00063      0.01624        -0.019108      0.000738      0.019108
     -0.01624      0.01624      0.00063        -0.019108      0.019108      0.000738
     -0.56135      0.56135      0.56135        -0.660293      0.660293      0.660293
     -0.01464     -0.02107      0.01542        -0.017219     -0.024783      0.018139
     -0.00306     -0.00334      0.00306        -0.003594     -0.003926      0.003594
      0.01106     -0.01106      0.02713         0.013012     -0.013012      0.031909
      0.00161     -0.00161     -0.00161         0.001895     -0.001895     -0.001895
     -0.00168      0.00168     -0.02688        -0.001977      0.001977     -0.031617
     -0.00306      0.00306     -0.00334        -0.003594      0.003594     -0.003926
      0.02107      0.01464      0.01542         0.024783      0.017219      0.018139
      0.00334      0.00306      0.00306         0.003926      0.003594      0.003594
      0.01106      0.02713     -0.01106         0.013012      0.031909     -0.013012
      0.02107      0.01542      0.01464         0.024783      0.018139      0.017219
     -0.01464      0.01542     -0.02107        -0.017219      0.018139     -0.024783
     -0.00168     -0.02688      0.00168        -0.001977     -0.031617      0.001977
     -0.01542      0.01464     -0.02107        -0.018139      0.017219     -0.024783
     -0.01542     -0.02107      0.01464        -0.018139     -0.024783      0.017219
     -0.02713     -0.01106     -0.01106        -0.031909     -0.013012     -0.013012
      0.02688      0.00168      0.00168         0.031617      0.001977      0.001977
     -0.05888     -0.03931      0.05888        -0.069256     -0.046239      0.069256
      0.00010     -0.00010     -0.00160         0.000118     -0.000118     -0.001882
     -0.00473      0.00473      0.00473        -0.005561      0.005561      0.005561
      0.00160     -0.00010     -0.00010         0.001882     -0.000118     -0.000118
     -0.05888      0.05888     -0.03931        -0.069256      0.069256     -0.046239
      0.00010     -0.00160     -0.00010         0.000118     -0.001882     -0.000118
      0.03931      0.05888      0.05888         0.046239      0.069256      0.069256
      0.00126     -0.00126     -0.00126         0.001482     -0.001482     -0.001482
     -0.00455      0.00668     -0.01168        -0.005351      0.007855     -0.013742
      0.00090      0.00984     -0.00905         0.001063      0.011579     -0.010644
     -0.00455     -0.01168      0.00668        -0.005351     -0.013742      0.007855
      0.00355     -0.00283     -0.00355         0.004181     -0.003328     -0.004181
      0.01006      0.00673      0.00673         0.011838      0.007918      0.007918
      0.01135     -0.05640     -0.01135         0.013354     -0.066344     -0.013354
      0.00914      0.02375      0.02375         0.010749      0.027933      0.027933
      0.00905      0.00984     -0.00090         0.010644      0.011579     -0.001063
     -0.00673     -0.01006      0.00673        -0.007918     -0.011838      0.007918
      0.00355     -0.00355     -0.00283         0.004181     -0.004181     -0.003328
     -0.00668      0.00455     -0.01168        -0.007855      0.005351     -0.013742
      0.01135     -0.01135     -0.05640         0.013354     -0.013354     -0.066344
     -0.02375     -0.00914      0.02375        -0.027933     -0.010749      0.027933
      0.00905     -0.00090      0.00984         0.010644     -0.001063      0.011579
      0.01168      0.00455      0.00668         0.013742      0.005351      0.007855
      0.00090     -0.00905      0.00984         0.001063     -0.010644      0.011579
      0.01168      0.00668      0.00455         0.013742      0.007855      0.005351
     -0.02375      0.02375     -0.00914        -0.027933      0.027933     -0.010749
     -0.00673      0.00673     -0.01006        -0.007918      0.007918     -0.011838
     -0.00668     -0.01168      0.00455        -0.007855     -0.013742      0.005351
      0.05640     -0.01135     -0.01135         0.066344     -0.013354     -0.013354
      0.00283     -0.00355     -0.00355         0.003328     -0.004181     -0.004181
     -0.00984     -0.00090     -0.00905        -0.011579     -0.001063     -0.010644
     -0.00984     -0.00905     -0.00090        -0.011579     -0.010644     -0.001063
 -----------------------------------------------------------------------------------
 CHAIN + TOTAL  (eV/Angst)
 ----------------------------------------------
     -0.02319      0.01235      0.01235
      0.00252      0.03520      0.03520
     -0.01235      0.01235      0.02319
     -0.01235      0.02319      0.01235
     -0.03520     -0.00252      0.03520
     -0.03520      0.03520     -0.00252
      0.01943     -0.01943     -0.01943
     -0.00848     -0.00245      0.01336
     -0.00803     -0.00276      0.00803
     -0.02541      0.02541      0.02954
     -0.01471      0.01471      0.01471
     -0.02034      0.02034      0.00802
     -0.00803      0.00803     -0.00276
      0.00245      0.00848      0.01336
      0.00276      0.00803      0.00803
     -0.02541      0.02954      0.02541
      0.00245      0.01336      0.00848
     -0.00848      0.01336     -0.00245
     -0.02034      0.00802      0.02034
     -0.01336      0.00848     -0.00245
     -0.01336     -0.00245      0.00848
     -0.02954      0.02541      0.02541
     -0.00802      0.02034      0.02034
     -0.00268      0.00470      0.00268
     -0.00822      0.00822      0.01371
     -0.03614      0.03614      0.03614
     -0.01371      0.00822      0.00822
     -0.00268      0.00268      0.00470
     -0.00822      0.01371      0.00822
     -0.00470      0.00268      0.00268
      0.00453     -0.00453     -0.00453
     -0.01836      0.01498      0.00157
     -0.01594      0.01427      0.02764
     -0.01836      0.00157      0.01498
     -0.00779      0.03288      0.00779
     -0.00991      0.03229      0.03229
      0.00362      0.02076     -0.00362
      0.00656      0.02488      0.02488
     -0.02764      0.01427      0.01594
     -0.03229      0.00991      0.03229
     -0.00779      0.00779      0.03288
     -0.01498      0.01836      0.00157
      0.00362     -0.00362      0.02076
     -0.02488     -0.00656      0.02488
     -0.02764      0.01594      0.01427
     -0.00157      0.01836      0.01498
     -0.01594      0.02764      0.01427
     -0.00157      0.01498      0.01836
     -0.02488      0.02488     -0.00656
     -0.03229      0.03229      0.00991
     -0.01498      0.00157      0.01836
     -0.02076     -0.00362     -0.00362
     -0.03288      0.00779      0.00779
     -0.01427      0.01594      0.02764
     -0.01427      0.02764      0.01594
 ----------------------------------------------
 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   25.9121: real time   26.0135
    FEWALD:  cpu time    0.0013: real time    0.0013

 real space projection operators:
  total allocation   :      16213.50 KBytes
  max/ min on nodes  :       1384.53       1319.52

    ORTHCH:  cpu time    1.9092: real time    1.9222
     LOOP+:  cpu time  329.6231: real time  331.5992


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


    POTLOK:  cpu time    0.3366: real time    0.3403
    SETDIJ:  cpu time    0.0270: real time    0.0272
     EDDAV:  cpu time   25.8765: real time   26.0494
 BZINTS: Fermi energy:  6.989557;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532447
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6874: real time    0.6908
    MIXING:  cpu time    0.0059: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time   26.9366: real time   27.1169

 eigenvalue-minimisations  :  7736
 total energy-change (2. order) : 0.2213492E-01  (-0.6795904E-01)
 number of electron     452.9999975 magnetization       0.0394756
 augmentation part      131.9952140 magnetization       0.0288468

 Broyden mixing:
  rms(total) = 0.46780E-01    rms(broyden)= 0.46518E-01
  rms(prec ) = 0.49502E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29621.20701416
  -Hartree energ DENC   =    -22810.83747900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45253370
  PAW double counting   =     63356.02317526   -66199.84236973
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.55230442
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.95747628 eV

  energy without entropy =     -299.95747628  energy(sigma->0) =     -299.95747628


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




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


    POTLOK:  cpu time    0.2899: real time    0.2917
    SETDIJ:  cpu time    0.0278: real time    0.0279
     EDDAV:  cpu time   19.2054: real time   19.3194
 BZINTS: Fermi energy:  6.988770;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.531938
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6841: real time    0.6871
    MIXING:  cpu time    0.0052: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time   20.2155: real time   20.3345

 eigenvalue-minimisations  :  5320
 total energy-change (2. order) :-0.2741391E-01  (-0.2858880E-01)
 number of electron     452.9999975 magnetization       0.0373600
 augmentation part      132.0013843 magnetization       0.0271920

 Broyden mixing:
  rms(total) = 0.22413E-01    rms(broyden)= 0.22393E-01
  rms(prec ) = 0.25115E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7500
  0.7500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29621.20701416
  -Hartree energ DENC   =    -22810.69120908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.44904279
  PAW double counting   =     63360.17237445   -66203.97073154
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.74333472
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98489019 eV

  energy without entropy =     -299.98489019  energy(sigma->0) =     -299.98489019


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




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


    POTLOK:  cpu time    0.3000: real time    0.3018
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   23.7311: real time   23.8694
 BZINTS: Fermi energy:  6.990441;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.533387
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.7184: real time    0.7224
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time   24.7871: real time   24.9315

 eigenvalue-minimisations  :  7016
 total energy-change (2. order) :-0.1930854E-02  (-0.7316423E-03)
 number of electron     452.9999975 magnetization       0.0366775
 augmentation part      131.9904421 magnetization       0.0271161

 Broyden mixing:
  rms(total) = 0.23603E-01    rms(broyden)= 0.23596E-01
  rms(prec ) = 0.31605E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5296
  0.6201  0.4391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29621.20701416
  -Hartree energ DENC   =    -22810.96638193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45697632
  PAW double counting   =     63359.09980233   -66202.95301694
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.42316872
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98682105 eV

  energy without entropy =     -299.98682105  energy(sigma->0) =     -299.98682105


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




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


    POTLOK:  cpu time    0.3193: real time    0.3213
    SETDIJ:  cpu time    0.0275: real time    0.0276
     EDDAV:  cpu time   21.6038: real time   21.7322
 BZINTS: Fermi energy:  6.988915;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.531522
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7127: real time    0.7166
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time   22.6740: real time   22.8085

 eigenvalue-minimisations  :  6264
 total energy-change (2. order) : 0.1730390E-02  (-0.1481223E-03)
 number of electron     452.9999975 magnetization       0.0338251
 augmentation part      131.9955093 magnetization       0.0243723

 Broyden mixing:
  rms(total) = 0.18408E-01    rms(broyden)= 0.18397E-01
  rms(prec ) = 0.23282E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7254
  1.0013  1.0013  0.1735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29621.20701416
  -Hartree energ DENC   =    -22810.80899149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45247011
  PAW double counting   =     63358.59035813   -66202.41610152
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.60179379
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98509066 eV

  energy without entropy =     -299.98509066  energy(sigma->0) =     -299.98509066


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




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


    POTLOK:  cpu time    0.3184: real time    0.3209
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time   22.3508: real time   22.4846
 BZINTS: Fermi energy:  6.988197;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532146
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.7121: real time    0.7164
    MIXING:  cpu time    0.0079: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time   23.4195: real time   23.5603

 eigenvalue-minimisations  :  6536
 total energy-change (2. order) :-0.5354736E-03  (-0.3080169E-04)
 number of electron     452.9999975 magnetization       0.0316820
 augmentation part      132.0089810 magnetization       0.0229850

 Broyden mixing:
  rms(total) = 0.97993E-02    rms(broyden)= 0.97965E-02
  rms(prec ) = 0.11375E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8339
  1.2734  1.2734  0.6160  0.1727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29621.20701416
  -Hartree energ DENC   =    -22810.45165754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.44194178
  PAW double counting   =     63356.82300407   -66200.57980908
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4362.01807327
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98562613 eV

  energy without entropy =     -299.98562613  energy(sigma->0) =     -299.98562613


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




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


    POTLOK:  cpu time    0.3180: real time    0.3202
    SETDIJ:  cpu time    0.0277: real time    0.0278
     EDDAV:  cpu time   22.5074: real time   22.6446
 BZINTS: Fermi energy:  6.990092;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532381
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.7128: real time    0.7169
    MIXING:  cpu time    0.0079: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time   23.5772: real time   23.7208

 eigenvalue-minimisations  :  6584
 total energy-change (2. order) :-0.1144725E-03  (-0.5883451E-04)
 number of electron     452.9999975 magnetization       0.0292904
 augmentation part      131.9868745 magnetization       0.0211688

 Broyden mixing:
  rms(total) = 0.13958E-01    rms(broyden)= 0.13951E-01
  rms(prec ) = 0.19445E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8313
  1.5793  1.4486  0.7812  0.1671  0.1802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29621.20701416
  -Hartree energ DENC   =    -22811.06080784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45905310
  PAW double counting   =     63356.80891369   -66200.66929267
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.32257479
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98574060 eV

  energy without entropy =     -299.98574060  energy(sigma->0) =     -299.98574060


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




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


    POTLOK:  cpu time    0.3218: real time    0.3243
    SETDIJ:  cpu time    0.0279: real time    0.0281
     EDDAV:  cpu time   21.0764: real time   21.2073
 BZINTS: Fermi energy:  6.990652;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532411
       DOS:  cpu time    0.0041: real time    0.0041
    CHARGE:  cpu time    0.7150: real time    0.7190
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time   22.1533: real time   22.2910

 eigenvalue-minimisations  :  6104
 total energy-change (2. order) : 0.8943774E-05  (-0.8079529E-04)
 number of electron     452.9999975 magnetization       0.0268059
 augmentation part      131.9802142 magnetization       0.0192915

 Broyden mixing:
  rms(total) = 0.93296E-02    rms(broyden)= 0.93170E-02
  rms(prec ) = 0.13221E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8313
  2.3944  1.0464  0.9080  0.3303  0.1727  0.1359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29621.20701416
  -Hartree energ DENC   =    -22811.22953593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.46362004
  PAW double counting   =     63356.32290891   -66200.21163247
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.13006012
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98573166 eV

  energy without entropy =     -299.98573166  energy(sigma->0) =     -299.98573166


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




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


    POTLOK:  cpu time    0.3228: real time    0.3249
    SETDIJ:  cpu time    0.0278: real time    0.0279
     EDDAV:  cpu time   19.8407: real time   19.9624
 BZINTS: Fermi energy:  6.989246;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532151
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6951: real time    0.6990
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time   20.8973: real time   21.0251

 eigenvalue-minimisations  :  5808
 total energy-change (2. order) : 0.1657442E-03  (-0.1906001E-04)
 number of electron     452.9999975 magnetization       0.0262155
 augmentation part      131.9958150 magnetization       0.0193417

 Broyden mixing:
  rms(total) = 0.29298E-02    rms(broyden)= 0.29239E-02
  rms(prec ) = 0.39642E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7514
  2.4237  1.0071  0.8902  0.3681  0.2635  0.1732  0.1338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29621.20701416
  -Hartree energ DENC   =    -22810.79117285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45121656
  PAW double counting   =     63355.05045607   -66198.86272125
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.63231235
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98556592 eV

  energy without entropy =     -299.98556592  energy(sigma->0) =     -299.98556592


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




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


    POTLOK:  cpu time    0.3013: real time    0.3032
    SETDIJ:  cpu time    0.0275: real time    0.0276
     EDDAV:  cpu time   13.3016: real time   13.3818
 BZINTS: Fermi energy:  6.989174;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532354
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6809: real time    0.6851
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time   14.3223: real time   14.4089

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) :-0.1372623E-03  (-0.3286295E-05)
 number of electron     452.9999975 magnetization       0.0240273
 augmentation part      131.9975097 magnetization       0.0172780

 Broyden mixing:
  rms(total) = 0.24365E-02    rms(broyden)= 0.24349E-02
  rms(prec ) = 0.31690E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7834
  2.4618  1.0267  1.0267  0.9594  0.3259  0.1736  0.1340  0.1595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29621.20701416
  -Hartree energ DENC   =    -22810.76284242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45054468
  PAW double counting   =     63354.84757804   -66198.65444669
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.66550468
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98570318 eV

  energy without entropy =     -299.98570318  energy(sigma->0) =     -299.98570318


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2917: real time    0.2939
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time   10.1985: real time   10.2700
 BZINTS: Fermi energy:  6.989184;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532203
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    0.6775: real time    0.6816
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time   11.2052: real time   11.2831

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) : 0.1135131E-03  (-0.1090381E-05)
 number of electron     452.9999975 magnetization       0.0228678
 augmentation part      131.9971736 magnetization       0.0166977

 Broyden mixing:
  rms(total) = 0.13228E-02    rms(broyden)= 0.13221E-02
  rms(prec ) = 0.16383E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8080
  2.4809  1.2437  1.2437  0.9574  0.5502  0.3306  0.1731  0.1336  0.1585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29621.20701416
  -Hartree energ DENC   =    -22810.77933111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45128005
  PAW double counting   =     63354.48579365   -66198.29642690
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.64587326
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98558967 eV

  energy without entropy =     -299.98558967  energy(sigma->0) =     -299.98558967


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2877: real time    0.2897
    SETDIJ:  cpu time    0.0274: real time    0.0275
     EDDAV:  cpu time    9.8393: real time    9.9038
 BZINTS: Fermi energy:  6.989245;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532250
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.6654: real time    0.6692
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time   10.8312: real time   10.9016

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.3403571E-04  (-0.6022781E-06)
 number of electron     452.9999975 magnetization       0.0207458
 augmentation part      131.9968389 magnetization       0.0148853

 Broyden mixing:
  rms(total) = 0.13783E-02    rms(broyden)= 0.13777E-02
  rms(prec ) = 0.18466E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8180
  2.4929  1.4933  1.4933  0.9615  0.7476  0.3291  0.1984  0.1731  0.1335  0.1569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29621.20701416
  -Hartree energ DENC   =    -22810.78871790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45159731
  PAW double counting   =     63354.50321751   -66198.31666486
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.63402367
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98562370 eV

  energy without entropy =     -299.98562370  energy(sigma->0) =     -299.98562370


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2738: real time    0.2755
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    9.3263: real time    9.3858
 BZINTS: Fermi energy:  6.989274;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532252
       DOS:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    9.6293: real time    9.6906

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) :-0.2712914E-06  (-0.3897572E-06)
 number of electron     452.9999975 magnetization       0.0207458
 augmentation part      131.9968389 magnetization       0.0148853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1269.90711959
  Ewald energy   TEWEN  =    -29621.20701416
  -Hartree energ DENC   =    -22810.79785335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1664.45187970
  PAW double counting   =     63354.63636228   -66198.45351603
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -4361.62146447
  atomic energy  EATOM  =     56403.09886247
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -299.98562397 eV

  energy without entropy =     -299.98562397  energy(sigma->0) =     -299.98562397


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




 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 -74.4710       2 -74.3391       3 -74.4710       4 -74.4710       5 -74.3391
       6 -74.3391       7 -74.5130       8 -66.5830       9 -66.5667      10 -66.5688
      11 -66.5531      12 -66.5497      13 -66.5667      14 -66.5830      15 -66.5667
      16 -66.5688      17 -66.5830      18 -66.5830      19 -66.5497      20 -66.5830
      21 -66.5830      22 -66.5688      23 -66.5497      24 -85.5281      25 -85.6158
      26 -85.3196      27 -85.6158      28 -85.5281      29 -85.6158      30 -85.5281
      31 -85.0800      32 -85.4022      33 -85.6106      34 -85.4022      35 -85.5878
      36 -85.5309      37 -85.1155      38 -85.4068      39 -85.6106      40 -85.5309
      41 -85.5878      42 -85.4022      43 -85.1155      44 -85.4068      45 -85.6106
      46 -85.4022      47 -85.6106      48 -85.4022      49 -85.4068      50 -85.5309
      51 -85.4022      52 -85.1155      53 -85.5878      54 -85.6106      55 -85.6106
 
 
 
 E-fermi :   6.9893     XC(G=0): -10.6668     alpha+bet :-12.5613


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6514      1.00000
      2     -51.6506      1.00000
      3     -51.6506      1.00000
      4     -51.6495      1.00000
      5     -51.6495      1.00000
      6     -51.6489      1.00000
      7     -51.6154      1.00000
      8     -51.6118      1.00000
      9     -51.6118      1.00000
     10     -51.6108      1.00000
     11     -51.6101      1.00000
     12     -51.6101      1.00000
     13     -51.6092      1.00000
     14     -51.6091      1.00000
     15     -51.6091      1.00000
     16     -51.6072      1.00000
     17     -51.6071      1.00000
     18     -51.6071      1.00000
     19     -51.6046      1.00000
     20     -51.6046      1.00000
     21     -51.6045      1.00000
     22     -51.6033      1.00000
     23     -51.6033      1.00000
     24     -51.6019      1.00000
     25     -51.5986      1.00000
     26     -51.5986      1.00000
     27     -51.5971      1.00000
     28     -51.5802      1.00000
     29     -51.5802      1.00000
     30     -51.5802      1.00000
     31     -51.5802      1.00000
     32     -51.5719      1.00000
     33     -51.5719      1.00000
     34     -51.5705      1.00000
     35     -51.5699      1.00000
     36     -51.5699      1.00000
     37     -51.5691      1.00000
     38     -51.5691      1.00000
     39     -51.5688      1.00000
     40     -51.5672      1.00000
     41     -51.5639      1.00000
     42     -51.5639      1.00000
     43     -51.5628      1.00000
     44     -51.5622      1.00000
     45     -51.5622      1.00000
     46     -51.5331      1.00000
     47     -51.5331      1.00000
     48     -51.5331      1.00000
     49      -8.7795      1.00000
     50      -7.9422      1.00000
     51      -7.9229      1.00000
     52      -7.9229      1.00000
     53      -7.8746      1.00000
     54      -7.8746      1.00000
     55      -7.7962      1.00000
     56      -7.1863      1.00000
     57      -6.9630      1.00000
     58      -6.9630      1.00000
     59      -6.8621      1.00000
     60      -6.8412      1.00000
     61      -6.8412      1.00000
     62      -6.7725      1.00000
     63      -6.7725      1.00000
     64      -6.7611      1.00000
     65      -6.7296      1.00000
     66      -6.7296      1.00000
     67      -6.6240      1.00000
     68      -6.4853      1.00000
     69      -6.4853      1.00000
     70      -6.4320      1.00000
     71      -6.3391      1.00000
     72      -6.3391      1.00000
     73      -6.1946      1.00000
     74      -6.1946      1.00000
     75      -6.1769      1.00000
     76      -6.1657      1.00000
     77      -6.0584      1.00000
     78      -5.8486      1.00000
     79      -5.8486      1.00000
     80      -5.8142      1.00000
     81      -1.5957      1.00000
     82      -0.7968      1.00000
     83      -0.2712      1.00000
     84      -0.2423      1.00000
     85      -0.2423      1.00000
     86      -0.0049      1.00000
     87      -0.0049      1.00000
     88       0.0987      1.00000
     89       0.1648      1.00000
     90       0.1648      1.00000
     91       0.4405      1.00000
     92       0.4405      1.00000
     93       0.4598      1.00000
     94       0.5606      1.00000
     95       0.5606      1.00000
     96       0.6086      1.00000
     97       0.9875      1.00000
     98       0.9875      1.00000
     99       1.0517      1.00000
    100       1.0517      1.00000
    101       1.0572      1.00000
    102       1.1394      1.00000
    103       1.1762      1.00000
    104       1.1762      1.00000
    105       1.4305      1.00000
    106       1.7681      1.00000
    107       1.7681      1.00000
    108       1.7928      1.00000
    109       1.8603      1.00000
    110       1.8603      1.00000
    111       1.8684      1.00000
    112       1.9187      1.00000
    113       1.9187      1.00000
    114       1.9517      1.00000
    115       1.9540      1.00000
    116       1.9540      1.00000
    117       1.9544      1.00000
    118       1.9819      1.00000
    119       1.9819      1.00000
    120       2.0434      1.00000
    121       2.0663      1.00000
    122       2.0663      1.00000
    123       2.0855      1.00000
    124       2.0994      1.00000
    125       2.0994      1.00000
    126       2.1401      1.00000
    127       2.2445      1.00000
    128       2.2672      1.00000
    129       2.2672      1.00000
    130       2.3622      1.00000
    131       2.3622      1.00000
    132       2.4979      1.00000
    133       2.4979      1.00000
    134       2.5172      1.00000
    135       2.5172      1.00000
    136       2.5715      1.00000
    137       2.8706      1.00000
    138       2.8995      1.00000
    139       2.8995      1.00000
    140       2.9233      1.00000
    141       2.9698      1.00000
    142       2.9698      1.00000
    143       2.9938      1.00000
    144       3.0114      1.00000
    145       3.0214      1.00000
    146       3.0214      1.00000
    147       3.0424      1.00000
    148       3.0424      1.00000
    149       3.0809      1.00000
    150       3.0809      1.00000
    151       3.0846      1.00000
    152       3.2207      1.00000
    153       3.2465      1.00000
    154       3.2465      1.00000
    155       3.4956      1.00000
    156       3.4956      1.00000
    157       3.5599      1.00000
    158       3.6420      1.00000
    159       3.8929      1.00000
    160       3.9535      1.00000
    161       3.9535      1.00000
    162       4.0840      1.00000
    163       4.0840      1.00000
    164       4.1285      1.00000
    165       4.1923      1.00000
    166       4.2267      1.00000
    167       4.2267      1.00000
    168       4.4512      1.00000
    169       4.4512      1.00000
    170       4.4596      1.00000
    171       4.7198      1.00000
    172       4.7342      1.00000
    173       4.7342      1.00000
    174       4.7894      1.00000
    175       4.7894      1.00000
    176       4.7978      1.00000
    177       5.1142      1.00000
    178       5.1142      1.00000
    179       5.1618      1.00000
    180       5.1647      1.00000
    181       5.1647      1.00000
    182       5.3179      1.00000
    183       5.3179      1.00000
    184       5.3248      1.00000
    185       5.3683      1.00000
    186       5.5734      1.00000
    187       5.5947      1.00000
    188       5.5947      1.00000
    189       5.6195      1.00000
    190       5.6195      1.00000
    191       5.6268      1.00000
    192       5.6335      1.00000
    193       5.6491      1.00000
    194       5.6491      1.00000
    195       5.6507      1.00000
    196       5.6586      1.00000
    197       5.6596      1.00000
    198       5.6596      1.00000
    199       5.6711      1.00000
    200       5.6711      1.00000
    201       5.6939      1.00000
    202       5.7014      1.00000
    203       5.7014      1.00000
    204       5.7445      1.00000
    205       5.7445      1.00000
    206       5.7765      1.00000
    207       5.7886      1.00000
    208       5.7886      1.00000
    209       5.7907      1.00000
    210       5.8798      1.00000
    211       5.9017      1.00000
    212       5.9017      1.00000
    213       6.0050      1.00000
    214       6.0050      1.00000
    215       6.0513      1.00000
    216       6.1532      1.00000
    217       6.1532      1.00000
    218       6.1578      1.00000
    219       6.2589      1.00000
    220       6.2801      1.00000
    221       6.2801      1.00000
    222       6.3741      1.00000
    223       6.3741      1.00000
    224       6.3762      1.00000
    225       6.5516      1.17339
    226       6.5715      1.21149
    227       6.5715      1.21633
    228       6.6143      1.20084
    229       6.6143      0.88538
    230       6.6306      0.82306
    231       6.7318      0.50664
    232       6.7318      0.40634
    233       6.7925      0.23357
    234       6.9579      0.00602
    235       6.9579      0.00562
    236       6.9900      0.00000
    237       7.9773      0.00000
    238       7.9773      0.00000
    239       7.9804      0.00000
    240       8.0089      0.00000
    241       8.0089      0.00000
    242       8.0341      0.00000
    243       8.0748      0.00000
    244       8.1088      0.00000
    245       8.1123      0.00000
    246       8.1123      0.00000
    247       8.1588      0.00000
    248       8.1588      0.00000
    249       8.2191      0.00000
    250       8.2191      0.00000
    251       8.2368      0.00000
    252       8.4260      0.00000
    253       8.4260      0.00000
    254       8.4534      0.00000
    255       8.4534      0.00000
    256       8.4930      0.00000
    257       8.8763      0.00000
    258       8.9384      0.00000
    259       9.1655      0.00000
    260       9.1655      0.00000
    261       9.7769      0.00000
    262      10.7782      0.00000
    263      10.9027      0.00000
    264      10.9027      0.00000
    265      11.0200      0.00000
    266      11.0200      0.00000
    267      11.0782      0.00000
    268      11.2678      0.00000
    269      11.2678      0.00000
    270      11.3405      0.00000
    271      11.3599      0.00000
    272      11.3599      0.00000
    273      11.7239      0.00000
    274      11.7239      0.00000
    275      11.7467      0.00000
    276      12.0050      0.00000
    277      12.0448      0.00000
    278      12.0448      0.00000
    279      12.1410      0.00000
    280      12.3964      0.00000
    281      12.4480      0.00000
    282      12.4480      0.00000
    283      12.4957      0.00000
    284      12.6920      0.00000
    285      12.6920      0.00000
    286      12.7003      0.00000
    287      12.8041      0.00000
    288      12.8041      0.00000
    289      12.9197      0.00000
    290      12.9935      0.00000
    291      12.9935      0.00000
    292      13.0153      0.00000
    293      13.0153      0.00000
    294      13.0561      0.00000
    295      13.0744      0.00000
    296      13.0744      0.00000
    297      13.0779      0.00000
    298      13.1217      0.00000
    299      13.1217      0.00000
    300      13.3160      0.00000
    301      13.3160      0.00000
    302      13.3659      0.00000
    303      13.4983      0.00000
    304      13.4983      0.00000
    305      13.6725      0.00000
    306      13.7244      0.00000
    307      13.7645      0.00000
    308      13.7645      0.00000
    309      13.9193      0.00000
    310      13.9193      0.00000
    311      14.6991      0.00000
    312      14.6991      0.00000
    313      14.8069      0.00000
    314      14.8251      0.00000
    315      14.8606      0.00000
    316      14.8606      0.00000
    317      14.8891      0.00000
    318      14.9434      0.00000
    319      14.9434      0.00000
    320      15.0436      0.00000
    321      15.2807      0.00000
    322      15.3038      0.00000
    323      15.3038      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6514      1.00000
      2     -51.6507      1.00000
      3     -51.6506      1.00000
      4     -51.6495      1.00000
      5     -51.6495      1.00000
      6     -51.6489      1.00000
      7     -51.6154      1.00000
      8     -51.6119      1.00000
      9     -51.6117      1.00000
     10     -51.6108      1.00000
     11     -51.6101      1.00000
     12     -51.6101      1.00000
     13     -51.6093      1.00000
     14     -51.6092      1.00000
     15     -51.6090      1.00000
     16     -51.6072      1.00000
     17     -51.6071      1.00000
     18     -51.6070      1.00000
     19     -51.6046      1.00000
     20     -51.6045      1.00000
     21     -51.6045      1.00000
     22     -51.6033      1.00000
     23     -51.6033      1.00000
     24     -51.6020      1.00000
     25     -51.5986      1.00000
     26     -51.5986      1.00000
     27     -51.5971      1.00000
     28     -51.5802      1.00000
     29     -51.5802      1.00000
     30     -51.5802      1.00000
     31     -51.5802      1.00000
     32     -51.5719      1.00000
     33     -51.5719      1.00000
     34     -51.5703      1.00000
     35     -51.5701      1.00000
     36     -51.5699      1.00000
     37     -51.5692      1.00000
     38     -51.5691      1.00000
     39     -51.5688      1.00000
     40     -51.5670      1.00000
     41     -51.5640      1.00000
     42     -51.5639      1.00000
     43     -51.5628      1.00000
     44     -51.5622      1.00000
     45     -51.5622      1.00000
     46     -51.5331      1.00000
     47     -51.5331      1.00000
     48     -51.5331      1.00000
     49      -8.5586      1.00000
     50      -8.5013      1.00000
     51      -7.9061      1.00000
     52      -7.8954      1.00000
     53      -7.8341      1.00000
     54      -7.8059      1.00000
     55      -7.3638      1.00000
     56      -7.2886      1.00000
     57      -7.1861      1.00000
     58      -7.0727      1.00000
     59      -7.0681      1.00000
     60      -6.9655      1.00000
     61      -6.7330      1.00000
     62      -6.7253      1.00000
     63      -6.6917      1.00000
     64      -6.6401      1.00000
     65      -6.6150      1.00000
     66      -6.6038      1.00000
     67      -6.5655      1.00000
     68      -6.4649      1.00000
     69      -6.4515      1.00000
     70      -6.3713      1.00000
     71      -6.3361      1.00000
     72      -6.3315      1.00000
     73      -6.2876      1.00000
     74      -6.2861      1.00000
     75      -6.2518      1.00000
     76      -6.1539      1.00000
     77      -5.9488      1.00000
     78      -5.9192      1.00000
     79      -5.8698      1.00000
     80      -5.8514      1.00000
     81      -1.0740      1.00000
     82      -0.9900      1.00000
     83      -0.5418      1.00000
     84      -0.4119      1.00000
     85      -0.0012      1.00000
     86       0.0939      1.00000
     87       0.1257      1.00000
     88       0.1714      1.00000
     89       0.1914      1.00000
     90       0.2050      1.00000
     91       0.2495      1.00000
     92       0.2565      1.00000
     93       0.3186      1.00000
     94       0.3277      1.00000
     95       0.4947      1.00000
     96       0.5345      1.00000
     97       0.5718      1.00000
     98       0.9637      1.00000
     99       1.1153      1.00000
    100       1.1752      1.00000
    101       1.2519      1.00000
    102       1.2549      1.00000
    103       1.3311      1.00000
    104       1.3716      1.00000
    105       1.3856      1.00000
    106       1.4747      1.00000
    107       1.4882      1.00000
    108       1.4906      1.00000
    109       1.5281      1.00000
    110       1.5432      1.00000
    111       1.7601      1.00000
    112       1.7952      1.00000
    113       1.7996      1.00000
    114       1.8044      1.00000
    115       1.8173      1.00000
    116       1.8614      1.00000
    117       1.8764      1.00000
    118       1.9047      1.00000
    119       1.9087      1.00000
    120       2.1328      1.00000
    121       2.2850      1.00000
    122       2.3179      1.00000
    123       2.3415      1.00000
    124       2.3513      1.00000
    125       2.3872      1.00000
    126       2.4192      1.00000
    127       2.4256      1.00000
    128       2.4703      1.00000
    129       2.5644      1.00000
    130       2.5846      1.00000
    131       2.5882      1.00000
    132       2.6105      1.00000
    133       2.6206      1.00000
    134       2.6208      1.00000
    135       2.6532      1.00000
    136       2.6633      1.00000
    137       2.6689      1.00000
    138       2.7423      1.00000
    139       2.8290      1.00000
    140       2.8488      1.00000
    141       2.9252      1.00000
    142       2.9673      1.00000
    143       2.9987      1.00000
    144       3.0136      1.00000
    145       3.0559      1.00000
    146       3.1006      1.00000
    147       3.1097      1.00000
    148       3.1357      1.00000
    149       3.1524      1.00000
    150       3.1955      1.00000
    151       3.2491      1.00000
    152       3.2535      1.00000
    153       3.4201      1.00000
    154       3.4304      1.00000
    155       3.4415      1.00000
    156       3.4698      1.00000
    157       3.5546      1.00000
    158       3.7467      1.00000
    159       3.8865      1.00000
    160       3.9094      1.00000
    161       3.9252      1.00000
    162       4.0118      1.00000
    163       4.0421      1.00000
    164       4.0438      1.00000
    165       4.1242      1.00000
    166       4.1429      1.00000
    167       4.1485      1.00000
    168       4.1607      1.00000
    169       4.2760      1.00000
    170       4.2777      1.00000
    171       4.3023      1.00000
    172       4.3552      1.00000
    173       4.7688      1.00000
    174       4.7746      1.00000
    175       4.8946      1.00000
    176       4.9230      1.00000
    177       5.1017      1.00000
    178       5.1200      1.00000
    179       5.2766      1.00000
    180       5.3340      1.00000
    181       5.3380      1.00000
    182       5.3648      1.00000
    183       5.3656      1.00000
    184       5.4003      1.00000
    185       5.4449      1.00000
    186       5.4542      1.00000
    187       5.4582      1.00000
    188       5.5219      1.00000
    189       5.5282      1.00000
    190       5.5347      1.00000
    191       5.5912      1.00000
    192       5.5958      1.00000
    193       5.6009      1.00000
    194       5.6014      1.00000
    195       5.6333      1.00000
    196       5.6358      1.00000
    197       5.6495      1.00000
    198       5.6581      1.00000
    199       5.6599      1.00000
    200       5.6701      1.00000
    201       5.6784      1.00000
    202       5.6871      1.00000
    203       5.6926      1.00000
    204       5.7206      1.00000
    205       5.7321      1.00000
    206       5.7529      1.00000
    207       5.7550      1.00000
    208       5.7724      1.00000
    209       5.8109      1.00000
    210       5.8146      1.00000
    211       5.8457      1.00000
    212       5.9287      1.00000
    213       5.9650      1.00000
    214       5.9802      1.00000
    215       5.9992      1.00000
    216       6.0908      1.00000
    217       6.1234      1.00000
    218       6.1382      1.00000
    219       6.1715      1.00000
    220       6.2017      1.00000
    221       6.2550      1.00000
    222       6.2876      1.00000
    223       6.3425      1.00000
    224       6.3825      1.00000
    225       6.7457      1.04874
    226       6.8023      0.91381
    227       6.8090      0.89186
    228       6.9199      0.54599
    229       7.1596      0.04593
    230       7.1662      0.03973
    231       7.1683      0.02404
    232       7.2318      0.00889
    233       7.2878     -0.00140
    234       7.3299     -0.00031
    235       7.3487     -0.00034
    236       7.3549      0.00000
    237       7.4740      0.00000
    238       7.4861      0.00000
    239       7.5546      0.00000
    240       7.5929      0.00000
    241       7.6380      0.00000
    242       7.6447      0.00000
    243       7.6679      0.00000
    244       7.7353      0.00000
    245       7.9329      0.00000
    246       7.9406      0.00000
    247       7.9497      0.00000
    248       8.0296      0.00000
    249       8.0697      0.00000
    250       8.0806      0.00000
    251       8.1658      0.00000
    252       8.2179      0.00000
    253       8.2379      0.00000
    254       8.2574      0.00000
    255       8.3365      0.00000
    256       8.4247      0.00000
    257       9.5405      0.00000
    258       9.7728      0.00000
    259       9.9725      0.00000
    260      10.0546      0.00000
    261      10.1410      0.00000
    262      10.2453      0.00000
    263      10.3286      0.00000
    264      10.4328      0.00000
    265      10.4605      0.00000
    266      10.6737      0.00000
    267      11.1338      0.00000
    268      11.2029      0.00000
    269      11.2921      0.00000
    270      11.2934      0.00000
    271      11.5226      0.00000
    272      11.5477      0.00000
    273      11.6393      0.00000
    274      11.6634      0.00000
    275      11.7750      0.00000
    276      11.8863      0.00000
    277      11.9052      0.00000
    278      12.0948      0.00000
    279      12.1596      0.00000
    280      12.3985      0.00000
    281      12.4817      0.00000
    282      12.6331      0.00000
    283      12.6587      0.00000
    284      12.7460      0.00000
    285      12.8111      0.00000
    286      12.8327      0.00000
    287      12.8568      0.00000
    288      12.8849      0.00000
    289      12.8895      0.00000
    290      12.9077      0.00000
    291      12.9750      0.00000
    292      13.0275      0.00000
    293      13.0867      0.00000
    294      13.0976      0.00000
    295      13.1581      0.00000
    296      13.2676      0.00000
    297      13.2757      0.00000
    298      13.2967      0.00000
    299      13.3171      0.00000
    300      13.3190      0.00000
    301      13.3273      0.00000
    302      13.4747      0.00000
    303      13.5874      0.00000
    304      13.6255      0.00000
    305      13.6325      0.00000
    306      13.8088      0.00000
    307      13.8136      0.00000
    308      13.8939      0.00000
    309      13.9083      0.00000
    310      13.9130      0.00000
    311      14.0083      0.00000
    312      14.0626      0.00000
    313      14.2166      0.00000
    314      14.2774      0.00000
    315      14.2813      0.00000
    316      14.3125      0.00000
    317      14.4086      0.00000
    318      14.4240      0.00000
    319      14.5267      0.00000
    320      14.6583      0.00000
    321      14.7249      0.00000
    322      14.9175      0.00000
    323      14.9250      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6513      1.00000
      2     -51.6508      1.00000
      3     -51.6507      1.00000
      4     -51.6495      1.00000
      5     -51.6495      1.00000
      6     -51.6489      1.00000
      7     -51.6154      1.00000
      8     -51.6119      1.00000
      9     -51.6117      1.00000
     10     -51.6108      1.00000
     11     -51.6101      1.00000
     12     -51.6101      1.00000
     13     -51.6093      1.00000
     14     -51.6092      1.00000
     15     -51.6090      1.00000
     16     -51.6072      1.00000
     17     -51.6071      1.00000
     18     -51.6070      1.00000
     19     -51.6046      1.00000
     20     -51.6045      1.00000
     21     -51.6045      1.00000
     22     -51.6033      1.00000
     23     -51.6033      1.00000
     24     -51.6020      1.00000
     25     -51.5986      1.00000
     26     -51.5986      1.00000
     27     -51.5971      1.00000
     28     -51.5802      1.00000
     29     -51.5802      1.00000
     30     -51.5802      1.00000
     31     -51.5802      1.00000
     32     -51.5719      1.00000
     33     -51.5719      1.00000
     34     -51.5703      1.00000
     35     -51.5701      1.00000
     36     -51.5699      1.00000
     37     -51.5693      1.00000
     38     -51.5691      1.00000
     39     -51.5687      1.00000
     40     -51.5671      1.00000
     41     -51.5640      1.00000
     42     -51.5639      1.00000
     43     -51.5628      1.00000
     44     -51.5622      1.00000
     45     -51.5622      1.00000
     46     -51.5331      1.00000
     47     -51.5331      1.00000
     48     -51.5331      1.00000
     49      -8.3533      1.00000
     50      -8.3249      1.00000
     51      -8.3248      1.00000
     52      -8.2643      1.00000
     53      -7.5725      1.00000
     54      -7.5445      1.00000
     55      -7.5307      1.00000
     56      -7.4341      1.00000
     57      -7.1100      1.00000
     58      -7.0927      1.00000
     59      -7.0688      1.00000
     60      -6.8946      1.00000
     61      -6.6571      1.00000
     62      -6.6384      1.00000
     63      -6.6200      1.00000
     64      -6.5978      1.00000
     65      -6.5974      1.00000
     66      -6.5699      1.00000
     67      -6.5401      1.00000
     68      -6.5201      1.00000
     69      -6.4459      1.00000
     70      -6.4042      1.00000
     71      -6.4002      1.00000
     72      -6.3743      1.00000
     73      -6.3415      1.00000
     74      -6.2691      1.00000
     75      -6.2509      1.00000
     76      -6.1620      1.00000
     77      -5.9481      1.00000
     78      -5.9261      1.00000
     79      -5.9070      1.00000
     80      -5.8537      1.00000
     81      -0.7812      1.00000
     82      -0.7394      1.00000
     83      -0.6886      1.00000
     84      -0.5687      1.00000
     85      -0.3222      1.00000
     86      -0.2893      1.00000
     87      -0.2450      1.00000
     88       0.2582      1.00000
     89       0.3170      1.00000
     90       0.3247      1.00000
     91       0.3466      1.00000
     92       0.4365      1.00000
     93       0.6285      1.00000
     94       0.6898      1.00000
     95       0.6915      1.00000
     96       0.7167      1.00000
     97       0.8375      1.00000
     98       0.9230      1.00000
     99       0.9268      1.00000
    100       0.9776      1.00000
    101       1.1450      1.00000
    102       1.1561      1.00000
    103       1.1664      1.00000
    104       1.1692      1.00000
    105       1.1910      1.00000
    106       1.2270      1.00000
    107       1.2812      1.00000
    108       1.3016      1.00000
    109       1.3198      1.00000
    110       1.3532      1.00000
    111       1.4253      1.00000
    112       1.5794      1.00000
    113       1.9170      1.00000
    114       1.9669      1.00000
    115       1.9837      1.00000
    116       1.9881      1.00000
    117       1.9999      1.00000
    118       2.0082      1.00000
    119       2.0369      1.00000
    120       2.1401      1.00000
    121       2.2888      1.00000
    122       2.2910      1.00000
    123       2.3405      1.00000
    124       2.4819      1.00000
    125       2.4913      1.00000
    126       2.5574      1.00000
    127       2.5689      1.00000
    128       2.5703      1.00000
    129       2.6411      1.00000
    130       2.6413      1.00000
    131       2.6787      1.00000
    132       2.7071      1.00000
    133       2.7094      1.00000
    134       2.7219      1.00000
    135       2.7391      1.00000
    136       2.7553      1.00000
    137       2.7609      1.00000
    138       2.7770      1.00000
    139       2.7922      1.00000
    140       2.7980      1.00000
    141       2.8186      1.00000
    142       2.8685      1.00000
    143       2.8932      1.00000
    144       2.9161      1.00000
    145       2.9452      1.00000
    146       3.0309      1.00000
    147       3.0319      1.00000
    148       3.0636      1.00000
    149       3.0886      1.00000
    150       3.1159      1.00000
    151       3.2093      1.00000
    152       3.2247      1.00000
    153       3.2979      1.00000
    154       3.4151      1.00000
    155       3.4231      1.00000
    156       3.6797      1.00000
    157       3.7473      1.00000
    158       3.7931      1.00000
    159       3.8825      1.00000
    160       3.9020      1.00000
    161       3.9355      1.00000
    162       4.0278      1.00000
    163       4.0800      1.00000
    164       4.0878      1.00000
    165       4.1431      1.00000
    166       4.1669      1.00000
    167       4.1970      1.00000
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    170       4.3015      1.00000
    171       4.3710      1.00000
    172       4.3864      1.00000
    173       4.8671      1.00000
    174       4.8921      1.00000
    175       4.9021      1.00000
    176       4.9165      1.00000
    177       5.2059      1.00000
    178       5.2325      1.00000
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    180       5.2498      1.00000
    181       5.2590      1.00000
    182       5.3246      1.00000
    183       5.3383      1.00000
    184       5.4063      1.00000
    185       5.4265      1.00000
    186       5.4625      1.00000
    187       5.4712      1.00000
    188       5.4787      1.00000
    189       5.5509      1.00000
    190       5.5773      1.00000
    191       5.5805      1.00000
    192       5.5925      1.00000
    193       5.6129      1.00000
    194       5.6235      1.00000
    195       5.6270      1.00000
    196       5.6365      1.00000
    197       5.6595      1.00000
    198       5.6604      1.00000
    199       5.6651      1.00000
    200       5.6719      1.00000
    201       5.6797      1.00000
    202       5.6842      1.00000
    203       5.6948      1.00000
    204       5.6964      1.00000
    205       5.7111      1.00000
    206       5.7130      1.00000
    207       5.7343      1.00000
    208       5.7367      1.00000
    209       5.7612      1.00000
    210       5.8648      1.00000
    211       5.9051      1.00000
    212       5.9168      1.00000
    213       5.9258      1.00000
    214       5.9372      1.00000
    215       5.9487      1.00000
    216       5.9824      1.00000
    217       6.0052      1.00000
    218       6.0093      1.00000
    219       6.0319      1.00000
    220       6.0543      1.00000
    221       6.2097      1.00000
    222       6.2212      1.00000
    223       6.2680      1.00000
    224       6.3867      1.00000
    225       7.1350      0.29152
    226       7.1833      0.12500
    227       7.1918      0.10404
    228       7.2044     -0.01581
    229       7.2328      0.00462
    230       7.2556     -0.00279
    231       7.3810     -0.02930
    232       7.3974     -0.01920
    233       7.4343     -0.01414
    234       7.4840     -0.00089
    235       7.4916     -0.00081
    236       7.5042      0.00000
    237       7.5767      0.00000
    238       7.5960      0.00000
    239       7.6070      0.00000
    240       7.6149      0.00000
    241       7.6623      0.00000
    242       7.6889      0.00000
    243       7.6993      0.00000
    244       7.7051      0.00000
    245       7.7097      0.00000
    246       7.7324      0.00000
    247       7.7428      0.00000
    248       7.7581      0.00000
    249       7.8111      0.00000
    250       7.8863      0.00000
    251       7.8877      0.00000
    252       8.0182      0.00000
    253       8.0805      0.00000
    254       8.0875      0.00000
    255       8.2611      0.00000
    256       8.2756      0.00000
    257       9.9532      0.00000
    258      10.0509      0.00000
    259      10.0957      0.00000
    260      10.1353      0.00000
    261      10.2100      0.00000
    262      10.3213      0.00000
    263      10.4303      0.00000
    264      10.5055      0.00000
    265      10.6158      0.00000
    266      10.6159      0.00000
    267      10.7253      0.00000
    268      10.8275      0.00000
    269      10.8962      0.00000
    270      10.9599      0.00000
    271      11.1186      0.00000
    272      11.1337      0.00000
    273      11.1431      0.00000
    274      11.3126      0.00000
    275      11.4801      0.00000
    276      11.7987      0.00000
    277      11.9475      0.00000
    278      12.0726      0.00000
    279      12.1739      0.00000
    280      12.1920      0.00000
    281      12.3391      0.00000
    282      12.3977      0.00000
    283      12.5360      0.00000
    284      12.6275      0.00000
    285      12.8185      0.00000
    286      12.8243      0.00000
    287      12.8402      0.00000
    288      12.8878      0.00000
    289      12.8922      0.00000
    290      12.9600      0.00000
    291      12.9829      0.00000
    292      13.0266      0.00000
    293      13.1527      0.00000
    294      13.1695      0.00000
    295      13.2901      0.00000
    296      13.2935      0.00000
    297      13.3678      0.00000
    298      13.3864      0.00000
    299      13.4003      0.00000
    300      13.4464      0.00000
    301      13.4589      0.00000
    302      13.4677      0.00000
    303      13.5153      0.00000
    304      13.6030      0.00000
    305      13.6657      0.00000
    306      13.6856      0.00000
    307      13.7720      0.00000
    308      13.7976      0.00000
    309      13.8157      0.00000
    310      13.8362      0.00000
    311      13.9206      0.00000
    312      14.0585      0.00000
    313      14.3189      0.00000
    314      14.3428      0.00000
    315      14.3946      0.00000
    316      14.5778      0.00000
    317      14.5827      0.00000
    318      14.6264      0.00000
    319      14.8966      0.00000
    320      14.9094      0.00000
    321      15.0122      0.00000
    322      15.0312      0.00000
    323      15.1027      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6512      1.00000
      2     -51.6508      1.00000
      3     -51.6508      1.00000
      4     -51.6494      1.00000
      5     -51.6494      1.00000
      6     -51.6489      1.00000
      7     -51.6154      1.00000
      8     -51.6118      1.00000
      9     -51.6118      1.00000
     10     -51.6108      1.00000
     11     -51.6101      1.00000
     12     -51.6101      1.00000
     13     -51.6092      1.00000
     14     -51.6091      1.00000
     15     -51.6091      1.00000
     16     -51.6072      1.00000
     17     -51.6071      1.00000
     18     -51.6071      1.00000
     19     -51.6046      1.00000
     20     -51.6045      1.00000
     21     -51.6045      1.00000
     22     -51.6033      1.00000
     23     -51.6033      1.00000
     24     -51.6020      1.00000
     25     -51.5986      1.00000
     26     -51.5986      1.00000
     27     -51.5971      1.00000
     28     -51.5803      1.00000
     29     -51.5802      1.00000
     30     -51.5802      1.00000
     31     -51.5802      1.00000
     32     -51.5719      1.00000
     33     -51.5719      1.00000
     34     -51.5705      1.00000
     35     -51.5699      1.00000
     36     -51.5699      1.00000
     37     -51.5691      1.00000
     38     -51.5691      1.00000
     39     -51.5687      1.00000
     40     -51.5672      1.00000
     41     -51.5639      1.00000
     42     -51.5639      1.00000
     43     -51.5628      1.00000
     44     -51.5622      1.00000
     45     -51.5622      1.00000
     46     -51.5331      1.00000
     47     -51.5331      1.00000
     48     -51.5331      1.00000
     49      -8.2655      1.00000
     50      -8.2524      1.00000
     51      -8.2508      1.00000
     52      -8.2508      1.00000
     53      -7.7991      1.00000
     54      -7.7880      1.00000
     55      -7.7880      1.00000
     56      -7.5340      1.00000
     57      -6.8529      1.00000
     58      -6.8529      1.00000
     59      -6.7867      1.00000
     60      -6.7604      1.00000
     61      -6.6276      1.00000
     62      -6.6276      1.00000
     63      -6.5958      1.00000
     64      -6.5759      1.00000
     65      -6.5759      1.00000
     66      -6.5535      1.00000
     67      -6.5535      1.00000
     68      -6.4972      1.00000
     69      -6.4641      1.00000
     70      -6.4641      1.00000
     71      -6.4179      1.00000
     72      -6.4179      1.00000
     73      -6.3570      1.00000
     74      -6.3570      1.00000
     75      -6.3400      1.00000
     76      -6.2223      1.00000
     77      -5.9440      1.00000
     78      -5.9440      1.00000
     79      -5.9237      1.00000
     80      -5.8991      1.00000
     81      -0.7161      1.00000
     82      -0.6449      1.00000
     83      -0.6449      1.00000
     84      -0.4845      1.00000
     85      -0.3990      1.00000
     86      -0.3990      1.00000
     87      -0.3840      1.00000
     88       0.3791      1.00000
     89       0.4382      1.00000
     90       0.4382      1.00000
     91       0.4682      1.00000
     92       0.4823      1.00000
     93       0.5008      1.00000
     94       0.5008      1.00000
     95       0.5518      1.00000
     96       0.5518      1.00000
     97       0.9488      1.00000
     98       0.9488      1.00000
     99       0.9814      1.00000
    100       0.9814      1.00000
    101       0.9938      1.00000
    102       1.0214      1.00000
    103       1.0448      1.00000
    104       1.0448      1.00000
    105       1.1887      1.00000
    106       1.1887      1.00000
    107       1.2739      1.00000
    108       1.4092      1.00000
    109       1.6917      1.00000
    110       1.6917      1.00000
    111       1.7477      1.00000
    112       1.8591      1.00000
    113       1.8927      1.00000
    114       1.9137      1.00000
    115       1.9137      1.00000
    116       1.9439      1.00000
    117       1.9439      1.00000
    118       1.9989      1.00000
    119       1.9989      1.00000
    120       1.9999      1.00000
    121       2.3343      1.00000
    122       2.3564      1.00000
    123       2.3564      1.00000
    124       2.4232      1.00000
    125       2.4232      1.00000
    126       2.4590      1.00000
    127       2.5207      1.00000
    128       2.5273      1.00000
    129       2.5273      1.00000
    130       2.5305      1.00000
    131       2.5864      1.00000
    132       2.5864      1.00000
    133       2.6121      1.00000
    134       2.6121      1.00000
    135       2.6212      1.00000
    136       2.6301      1.00000
    137       2.6301      1.00000
    138       2.6459      1.00000
    139       2.7021      1.00000
    140       2.7021      1.00000
    141       2.7866      1.00000
    142       2.8696      1.00000
    143       2.9062      1.00000
    144       2.9062      1.00000
    145       2.9399      1.00000
    146       2.9399      1.00000
    147       3.0281      1.00000
    148       3.0330      1.00000
    149       3.0330      1.00000
    150       3.0605      1.00000
    151       3.0605      1.00000
    152       3.0671      1.00000
    153       3.4175      1.00000
    154       3.4175      1.00000
    155       3.5208      1.00000
    156       3.5492      1.00000
    157       3.7479      1.00000
    158       3.7479      1.00000
    159       3.7854      1.00000
    160       3.8200      1.00000
    161       3.8200      1.00000
    162       4.0692      1.00000
    163       4.0692      1.00000
    164       4.1339      1.00000
    165       4.4718      1.00000
    166       4.5835      1.00000
    167       4.5980      1.00000
    168       4.5980      1.00000
    169       4.8505      1.00000
    170       4.8530      1.00000
    171       4.8530      1.00000
    172       4.9289      1.00000
    173       4.9289      1.00000
    174       4.9537      1.00000
    175       4.9797      1.00000
    176       4.9797      1.00000
    177       5.1665      1.00000
    178       5.1665      1.00000
    179       5.1798      1.00000
    180       5.2167      1.00000
    181       5.2189      1.00000
    182       5.2189      1.00000
    183       5.2242      1.00000
    184       5.2242      1.00000
    185       5.3405      1.00000
    186       5.3405      1.00000
    187       5.3480      1.00000
    188       5.3705      1.00000
    189       5.5326      1.00000
    190       5.5355      1.00000
    191       5.5540      1.00000
    192       5.5540      1.00000
    193       5.5715      1.00000
    194       5.5715      1.00000
    195       5.5945      1.00000
    196       5.6282      1.00000
    197       5.6282      1.00000
    198       5.6384      1.00000
    199       5.6517      1.00000
    200       5.6534      1.00000
    201       5.6534      1.00000
    202       5.6588      1.00000
    203       5.6588      1.00000
    204       5.6629      1.00000
    205       5.7678      1.00000
    206       5.7678      1.00000
    207       5.7748      1.00000
    208       5.7748      1.00000
    209       5.7989      1.00000
    210       5.8870      1.00000
    211       5.8979      1.00000
    212       5.9264      1.00000
    213       5.9264      1.00000
    214       5.9411      1.00000
    215       5.9411      1.00000
    216       5.9456      1.00000
    217       5.9782      1.00000
    218       5.9782      1.00000
    219       6.0291      1.00000
    220       6.0291      1.00000
    221       6.0509      1.00000
    222       6.0614      1.00000
    223       6.0614      1.00000
    224       6.0956      1.00000
    225       7.0801      0.33285
    226       7.1099      0.20796
    227       7.1099      0.20207
    228       7.3237     -0.08308
    229       7.3365     -0.03065
    230       7.3365     -0.02857
    231       7.3741     -0.02716
    232       7.4606     -0.02943
    233       7.4606     -0.01843
    234       7.4735     -0.00094
    235       7.4735     -0.00085
    236       7.5126      0.00000
    237       7.5366      0.00000
    238       7.5366      0.00000
    239       7.5682      0.00000
    240       7.5682      0.00000
    241       7.5771      0.00000
    242       7.7643      0.00000
    243       7.7643      0.00000
    244       7.7669      0.00000
    245       7.8561      0.00000
    246       7.9263      0.00000
    247       7.9263      0.00000
    248       7.9906      0.00000
    249       8.1337      0.00000
    250       8.1337      0.00000
    251       8.1370      0.00000
    252       8.1490      0.00000
    253       8.1490      0.00000
    254       8.3476      0.00000
    255       8.3620      0.00000
    256       8.3620      0.00000
    257       9.4010      0.00000
    258       9.5647      0.00000
    259       9.5647      0.00000
    260       9.6272      0.00000
    261      10.0710      0.00000
    262      10.2599      0.00000
    263      10.2599      0.00000
    264      10.2864      0.00000
    265      10.3006      0.00000
    266      10.3006      0.00000
    267      10.4715      0.00000
    268      10.4715      0.00000
    269      10.5870      0.00000
    270      10.9414      0.00000
    271      10.9414      0.00000
    272      11.0721      0.00000
    273      11.4897      0.00000
    274      11.6126      0.00000
    275      11.6126      0.00000
    276      11.6790      0.00000
    277      11.6790      0.00000
    278      11.8054      0.00000
    279      11.8453      0.00000
    280      11.9235      0.00000
    281      11.9235      0.00000
    282      11.9730      0.00000
    283      12.0203      0.00000
    284      12.0203      0.00000
    285      12.2595      0.00000
    286      12.3871      0.00000
    287      12.3871      0.00000
    288      12.4321      0.00000
    289      12.7778      0.00000
    290      12.8497      0.00000
    291      12.8497      0.00000
    292      13.4606      0.00000
    293      13.4606      0.00000
    294      13.4618      0.00000
    295      13.5250      0.00000
    296      13.5610      0.00000
    297      13.5610      0.00000
    298      13.5614      0.00000
    299      13.6092      0.00000
    300      13.6092      0.00000
    301      13.6609      0.00000
    302      13.8873      0.00000
    303      13.8873      0.00000
    304      13.9775      0.00000
    305      13.9775      0.00000
    306      14.0792      0.00000
    307      14.1370      0.00000
    308      14.1370      0.00000
    309      14.5820      0.00000
    310      14.5820      0.00000
    311      14.6565      0.00000
    312      14.7188      0.00000
    313      14.7188      0.00000
    314      14.7236      0.00000
    315      14.7920      0.00000
    316      14.8171      0.00000
    317      14.8171      0.00000
    318      14.8414      0.00000
    319      15.0218      0.00000
    320      15.0218      0.00000
    321      15.0321      0.00000
    322      15.0864      0.00000
    323      15.1211      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6505      1.00000
      2     -51.6497      1.00000
      3     -51.6497      1.00000
      4     -51.6486      1.00000
      5     -51.6486      1.00000
      6     -51.6479      1.00000
      7     -51.6147      1.00000
      8     -51.6110      1.00000
      9     -51.6110      1.00000
     10     -51.6089      1.00000
     11     -51.6082      1.00000
     12     -51.6082      1.00000
     13     -51.6081      1.00000
     14     -51.6081      1.00000
     15     -51.6081      1.00000
     16     -51.6061      1.00000
     17     -51.6060      1.00000
     18     -51.6060      1.00000
     19     -51.6039      1.00000
     20     -51.6039      1.00000
     21     -51.6038      1.00000
     22     -51.6023      1.00000
     23     -51.6023      1.00000
     24     -51.6009      1.00000
     25     -51.5966      1.00000
     26     -51.5966      1.00000
     27     -51.5951      1.00000
     28     -51.5793      1.00000
     29     -51.5793      1.00000
     30     -51.5793      1.00000
     31     -51.5784      1.00000
     32     -51.5699      1.00000
     33     -51.5699      1.00000
     34     -51.5693      1.00000
     35     -51.5688      1.00000
     36     -51.5688      1.00000
     37     -51.5680      1.00000
     38     -51.5680      1.00000
     39     -51.5677      1.00000
     40     -51.5653      1.00000
     41     -51.5620      1.00000
     42     -51.5620      1.00000
     43     -51.5619      1.00000
     44     -51.5613      1.00000
     45     -51.5613      1.00000
     46     -51.5323      1.00000
     47     -51.5323      1.00000
     48     -51.5323      1.00000
     49      -8.7795      1.00000
     50      -7.9422      1.00000
     51      -7.9229      1.00000
     52      -7.9229      1.00000
     53      -7.8746      1.00000
     54      -7.8746      1.00000
     55      -7.7962      1.00000
     56      -7.1863      1.00000
     57      -6.9629      1.00000
     58      -6.9629      1.00000
     59      -6.8621      1.00000
     60      -6.8411      1.00000
     61      -6.8411      1.00000
     62      -6.7724      1.00000
     63      -6.7724      1.00000
     64      -6.7610      1.00000
     65      -6.7296      1.00000
     66      -6.7296      1.00000
     67      -6.6239      1.00000
     68      -6.4853      1.00000
     69      -6.4853      1.00000
     70      -6.4319      1.00000
     71      -6.3390      1.00000
     72      -6.3390      1.00000
     73      -6.1945      1.00000
     74      -6.1945      1.00000
     75      -6.1768      1.00000
     76      -6.1656      1.00000
     77      -6.0584      1.00000
     78      -5.8486      1.00000
     79      -5.8486      1.00000
     80      -5.8143      1.00000
     81      -1.5955      1.00000
     82      -0.7966      1.00000
     83      -0.2710      1.00000
     84      -0.2422      1.00000
     85      -0.2422      1.00000
     86      -0.0046      1.00000
     87      -0.0046      1.00000
     88       0.0990      1.00000
     89       0.1650      1.00000
     90       0.1650      1.00000
     91       0.4406      1.00000
     92       0.4406      1.00000
     93       0.4600      1.00000
     94       0.5607      1.00000
     95       0.5607      1.00000
     96       0.6088      1.00000
     97       0.9876      1.00000
     98       0.9876      1.00000
     99       1.0519      1.00000
    100       1.0519      1.00000
    101       1.0573      1.00000
    102       1.1396      1.00000
    103       1.1763      1.00000
    104       1.1763      1.00000
    105       1.4306      1.00000
    106       1.7683      1.00000
    107       1.7683      1.00000
    108       1.7930      1.00000
    109       1.8605      1.00000
    110       1.8605      1.00000
    111       1.8686      1.00000
    112       1.9190      1.00000
    113       1.9190      1.00000
    114       1.9520      1.00000
    115       1.9544      1.00000
    116       1.9544      1.00000
    117       1.9547      1.00000
    118       1.9822      1.00000
    119       1.9822      1.00000
    120       2.0436      1.00000
    121       2.0665      1.00000
    122       2.0665      1.00000
    123       2.0857      1.00000
    124       2.0997      1.00000
    125       2.0997      1.00000
    126       2.1402      1.00000
    127       2.2447      1.00000
    128       2.2674      1.00000
    129       2.2674      1.00000
    130       2.3627      1.00000
    131       2.3627      1.00000
    132       2.4981      1.00000
    133       2.4981      1.00000
    134       2.5175      1.00000
    135       2.5175      1.00000
    136       2.5718      1.00000
    137       2.8714      1.00000
    138       2.8998      1.00000
    139       2.8998      1.00000
    140       2.9242      1.00000
    141       2.9706      1.00000
    142       2.9706      1.00000
    143       2.9940      1.00000
    144       3.0120      1.00000
    145       3.0220      1.00000
    146       3.0220      1.00000
    147       3.0429      1.00000
    148       3.0429      1.00000
    149       3.0815      1.00000
    150       3.0815      1.00000
    151       3.0853      1.00000
    152       3.2212      1.00000
    153       3.2471      1.00000
    154       3.2471      1.00000
    155       3.4959      1.00000
    156       3.4959      1.00000
    157       3.5603      1.00000
    158       3.6421      1.00000
    159       3.8932      1.00000
    160       3.9538      1.00000
    161       3.9538      1.00000
    162       4.0843      1.00000
    163       4.0843      1.00000
    164       4.1287      1.00000
    165       4.1923      1.00000
    166       4.2268      1.00000
    167       4.2268      1.00000
    168       4.4514      1.00000
    169       4.4514      1.00000
    170       4.4597      1.00000
    171       4.7200      1.00000
    172       4.7344      1.00000
    173       4.7344      1.00000
    174       4.7901      1.00000
    175       4.7901      1.00000
    176       4.7984      1.00000
    177       5.1148      1.00000
    178       5.1148      1.00000
    179       5.1626      1.00000
    180       5.1655      1.00000
    181       5.1655      1.00000
    182       5.3185      1.00000
    183       5.3185      1.00000
    184       5.3254      1.00000
    185       5.3688      1.00000
    186       5.5741      1.00000
    187       5.5953      1.00000
    188       5.5953      1.00000
    189       5.6202      1.00000
    190       5.6202      1.00000
    191       5.6275      1.00000
    192       5.6342      1.00000
    193       5.6497      1.00000
    194       5.6497      1.00000
    195       5.6511      1.00000
    196       5.6593      1.00000
    197       5.6603      1.00000
    198       5.6603      1.00000
    199       5.6715      1.00000
    200       5.6715      1.00000
    201       5.6945      1.00000
    202       5.7020      1.00000
    203       5.7020      1.00000
    204       5.7450      1.00000
    205       5.7450      1.00000
    206       5.7769      1.00000
    207       5.7891      1.00000
    208       5.7891      1.00000
    209       5.7915      1.00000
    210       5.8805      1.00000
    211       5.9024      1.00000
    212       5.9024      1.00000
    213       6.0056      1.00000
    214       6.0056      1.00000
    215       6.0519      1.00000
    216       6.1537      1.00000
    217       6.1537      1.00000
    218       6.1583      1.00000
    219       6.2594      1.00000
    220       6.2806      1.00000
    221       6.2806      1.00000
    222       6.3746      1.00000
    223       6.3746      1.00000
    224       6.3767      1.00000
    225       6.5528      1.17444
    226       6.5727      1.21156
    227       6.5727      1.21634
    228       6.6156      1.19949
    229       6.6156      0.87957
    230       6.6320      0.81702
    231       6.7332      0.50149
    232       6.7332      0.40225
    233       6.7931      0.23122
    234       6.9585      0.00574
    235       6.9585      0.00535
    236       6.9906      0.00000
    237       7.9784      0.00000
    238       7.9784      0.00000
    239       7.9812      0.00000
    240       8.0102      0.00000
    241       8.0102      0.00000
    242       8.0356      0.00000
    243       8.0757      0.00000
    244       8.1097      0.00000
    245       8.1132      0.00000
    246       8.1132      0.00000
    247       8.1598      0.00000
    248       8.1598      0.00000
    249       8.2197      0.00000
    250       8.2197      0.00000
    251       8.2373      0.00000
    252       8.4265      0.00000
    253       8.4265      0.00000
    254       8.4541      0.00000
    255       8.4541      0.00000
    256       8.4937      0.00000
    257       8.8767      0.00000
    258       8.9388      0.00000
    259       9.1661      0.00000
    260       9.1661      0.00000
    261       9.7774      0.00000
    262      10.7785      0.00000
    263      10.9030      0.00000
    264      10.9030      0.00000
    265      11.0203      0.00000
    266      11.0203      0.00000
    267      11.0787      0.00000
    268      11.2682      0.00000
    269      11.2682      0.00000
    270      11.3409      0.00000
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    276      12.0058      0.00000
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    279      12.1414      0.00000
    280      12.3967      0.00000
    281      12.4482      0.00000
    282      12.4482      0.00000
    283      12.4960      0.00000
    284      12.6923      0.00000
    285      12.6923      0.00000
    286      12.7006      0.00000
    287      12.8044      0.00000
    288      12.8044      0.00000
    289      12.9200      0.00000
    290      12.9938      0.00000
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    292      13.0156      0.00000
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    294      13.0564      0.00000
    295      13.0746      0.00000
    296      13.0746      0.00000
    297      13.0781      0.00000
    298      13.1220      0.00000
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    300      13.3164      0.00000
    301      13.3164      0.00000
    302      13.3663      0.00000
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    305      13.6728      0.00000
    306      13.7247      0.00000
    307      13.7648      0.00000
    308      13.7648      0.00000
    309      13.9196      0.00000
    310      13.9196      0.00000
    311      14.6994      0.00000
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    313      14.8071      0.00000
    314      14.8253      0.00000
    315      14.8608      0.00000
    316      14.8608      0.00000
    317      14.8894      0.00000
    318      14.9436      0.00000
    319      14.9436      0.00000
    320      15.0439      0.00000
    321      15.2809      0.00000
    322      15.3040      0.00000
    323      15.3040      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6504      1.00000
      2     -51.6498      1.00000
      3     -51.6497      1.00000
      4     -51.6486      1.00000
      5     -51.6486      1.00000
      6     -51.6479      1.00000
      7     -51.6147      1.00000
      8     -51.6111      1.00000
      9     -51.6110      1.00000
     10     -51.6089      1.00000
     11     -51.6082      1.00000
     12     -51.6082      1.00000
     13     -51.6082      1.00000
     14     -51.6081      1.00000
     15     -51.6079      1.00000
     16     -51.6061      1.00000
     17     -51.6061      1.00000
     18     -51.6060      1.00000
     19     -51.6039      1.00000
     20     -51.6039      1.00000
     21     -51.6038      1.00000
     22     -51.6023      1.00000
     23     -51.6023      1.00000
     24     -51.6009      1.00000
     25     -51.5966      1.00000
     26     -51.5966      1.00000
     27     -51.5951      1.00000
     28     -51.5793      1.00000
     29     -51.5793      1.00000
     30     -51.5793      1.00000
     31     -51.5784      1.00000
     32     -51.5699      1.00000
     33     -51.5699      1.00000
     34     -51.5692      1.00000
     35     -51.5689      1.00000
     36     -51.5688      1.00000
     37     -51.5681      1.00000
     38     -51.5680      1.00000
     39     -51.5677      1.00000
     40     -51.5652      1.00000
     41     -51.5620      1.00000
     42     -51.5620      1.00000
     43     -51.5619      1.00000
     44     -51.5613      1.00000
     45     -51.5613      1.00000
     46     -51.5323      1.00000
     47     -51.5323      1.00000
     48     -51.5323      1.00000
     49      -8.5586      1.00000
     50      -8.5013      1.00000
     51      -7.9061      1.00000
     52      -7.8954      1.00000
     53      -7.8341      1.00000
     54      -7.8058      1.00000
     55      -7.3638      1.00000
     56      -7.2885      1.00000
     57      -7.1859      1.00000
     58      -7.0726      1.00000
     59      -7.0680      1.00000
     60      -6.9654      1.00000
     61      -6.7330      1.00000
     62      -6.7253      1.00000
     63      -6.6916      1.00000
     64      -6.6401      1.00000
     65      -6.6149      1.00000
     66      -6.6037      1.00000
     67      -6.5654      1.00000
     68      -6.4648      1.00000
     69      -6.4514      1.00000
     70      -6.3712      1.00000
     71      -6.3360      1.00000
     72      -6.3314      1.00000
     73      -6.2876      1.00000
     74      -6.2861      1.00000
     75      -6.2517      1.00000
     76      -6.1538      1.00000
     77      -5.9488      1.00000
     78      -5.9193      1.00000
     79      -5.8699      1.00000
     80      -5.8514      1.00000
     81      -1.0737      1.00000
     82      -0.9898      1.00000
     83      -0.5416      1.00000
     84      -0.4117      1.00000
     85      -0.0010      1.00000
     86       0.0941      1.00000
     87       0.1259      1.00000
     88       0.1716      1.00000
     89       0.1916      1.00000
     90       0.2051      1.00000
     91       0.2497      1.00000
     92       0.2567      1.00000
     93       0.3188      1.00000
     94       0.3278      1.00000
     95       0.4949      1.00000
     96       0.5346      1.00000
     97       0.5720      1.00000
     98       0.9638      1.00000
     99       1.1155      1.00000
    100       1.1753      1.00000
    101       1.2520      1.00000
    102       1.2551      1.00000
    103       1.3313      1.00000
    104       1.3718      1.00000
    105       1.3858      1.00000
    106       1.4749      1.00000
    107       1.4883      1.00000
    108       1.4908      1.00000
    109       1.5282      1.00000
    110       1.5434      1.00000
    111       1.7602      1.00000
    112       1.7955      1.00000
    113       1.7998      1.00000
    114       1.8046      1.00000
    115       1.8176      1.00000
    116       1.8616      1.00000
    117       1.8765      1.00000
    118       1.9049      1.00000
    119       1.9089      1.00000
    120       2.1331      1.00000
    121       2.2853      1.00000
    122       2.3184      1.00000
    123       2.3420      1.00000
    124       2.3517      1.00000
    125       2.3876      1.00000
    126       2.4195      1.00000
    127       2.4259      1.00000
    128       2.4706      1.00000
    129       2.5648      1.00000
    130       2.5850      1.00000
    131       2.5887      1.00000
    132       2.6109      1.00000
    133       2.6211      1.00000
    134       2.6211      1.00000
    135       2.6536      1.00000
    136       2.6636      1.00000
    137       2.6693      1.00000
    138       2.7426      1.00000
    139       2.8295      1.00000
    140       2.8493      1.00000
    141       2.9259      1.00000
    142       2.9680      1.00000
    143       2.9993      1.00000
    144       3.0139      1.00000
    145       3.0565      1.00000
    146       3.1013      1.00000
    147       3.1100      1.00000
    148       3.1360      1.00000
    149       3.1527      1.00000
    150       3.1959      1.00000
    151       3.2495      1.00000
    152       3.2540      1.00000
    153       3.4204      1.00000
    154       3.4308      1.00000
    155       3.4419      1.00000
    156       3.4701      1.00000
    157       3.5549      1.00000
    158       3.7469      1.00000
    159       3.8867      1.00000
    160       3.9096      1.00000
    161       3.9254      1.00000
    162       4.0120      1.00000
    163       4.0425      1.00000
    164       4.0441      1.00000
    165       4.1244      1.00000
    166       4.1432      1.00000
    167       4.1487      1.00000
    168       4.1608      1.00000
    169       4.2764      1.00000
    170       4.2781      1.00000
    171       4.3026      1.00000
    172       4.3556      1.00000
    173       4.7692      1.00000
    174       4.7751      1.00000
    175       4.8950      1.00000
    176       4.9233      1.00000
    177       5.1024      1.00000
    178       5.1207      1.00000
    179       5.2772      1.00000
    180       5.3346      1.00000
    181       5.3388      1.00000
    182       5.3654      1.00000
    183       5.3664      1.00000
    184       5.4009      1.00000
    185       5.4455      1.00000
    186       5.4549      1.00000
    187       5.4588      1.00000
    188       5.5225      1.00000
    189       5.5288      1.00000
    190       5.5353      1.00000
    191       5.5918      1.00000
    192       5.5964      1.00000
    193       5.6016      1.00000
    194       5.6022      1.00000
    195       5.6339      1.00000
    196       5.6364      1.00000
    197       5.6502      1.00000
    198       5.6588      1.00000
    199       5.6606      1.00000
    200       5.6707      1.00000
    201       5.6790      1.00000
    202       5.6877      1.00000
    203       5.6933      1.00000
    204       5.7214      1.00000
    205       5.7327      1.00000
    206       5.7535      1.00000
    207       5.7556      1.00000
    208       5.7731      1.00000
    209       5.8117      1.00000
    210       5.8154      1.00000
    211       5.8462      1.00000
    212       5.9293      1.00000
    213       5.9656      1.00000
    214       5.9807      1.00000
    215       5.9997      1.00000
    216       6.0912      1.00000
    217       6.1238      1.00000
    218       6.1386      1.00000
    219       6.1721      1.00000
    220       6.2023      1.00000
    221       6.2555      1.00000
    222       6.2882      1.00000
    223       6.3430      1.00000
    224       6.3829      1.00000
    225       6.7471      1.04558
    226       6.8034      0.90962
    227       6.8102      0.88770
    228       6.9209      0.54102
    229       7.1606      0.04511
    230       7.1673      0.03894
    231       7.1692      0.02353
    232       7.2326      0.00863
    233       7.2894     -0.00151
    234       7.3309     -0.00030
    235       7.3500     -0.00033
    236       7.3562      0.00000
    237       7.4748      0.00000
    238       7.4871      0.00000
    239       7.5554      0.00000
    240       7.5939      0.00000
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    242       7.6455      0.00000
    243       7.6686      0.00000
    244       7.7360      0.00000
    245       7.9337      0.00000
    246       7.9414      0.00000
    247       7.9505      0.00000
    248       8.0304      0.00000
    249       8.0709      0.00000
    250       8.0819      0.00000
    251       8.1668      0.00000
    252       8.2189      0.00000
    253       8.2384      0.00000
    254       8.2580      0.00000
    255       8.3371      0.00000
    256       8.4252      0.00000
    257       9.5412      0.00000
    258       9.7732      0.00000
    259       9.9729      0.00000
    260      10.0549      0.00000
    261      10.1416      0.00000
    262      10.2459      0.00000
    263      10.3291      0.00000
    264      10.4334      0.00000
    265      10.4610      0.00000
    266      10.6741      0.00000
    267      11.1341      0.00000
    268      11.2033      0.00000
    269      11.2924      0.00000
    270      11.2938      0.00000
    271      11.5231      0.00000
    272      11.5484      0.00000
    273      11.6399      0.00000
    274      11.6640      0.00000
    275      11.7755      0.00000
    276      11.8869      0.00000
    277      11.9056      0.00000
    278      12.0953      0.00000
    279      12.1601      0.00000
    280      12.3988      0.00000
    281      12.4821      0.00000
    282      12.6334      0.00000
    283      12.6591      0.00000
    284      12.7463      0.00000
    285      12.8114      0.00000
    286      12.8330      0.00000
    287      12.8571      0.00000
    288      12.8851      0.00000
    289      12.8898      0.00000
    290      12.9079      0.00000
    291      12.9752      0.00000
    292      13.0278      0.00000
    293      13.0870      0.00000
    294      13.0979      0.00000
    295      13.1584      0.00000
    296      13.2680      0.00000
    297      13.2760      0.00000
    298      13.2969      0.00000
    299      13.3174      0.00000
    300      13.3193      0.00000
    301      13.3276      0.00000
    302      13.4750      0.00000
    303      13.5877      0.00000
    304      13.6258      0.00000
    305      13.6327      0.00000
    306      13.8090      0.00000
    307      13.8138      0.00000
    308      13.8941      0.00000
    309      13.9087      0.00000
    310      13.9132      0.00000
    311      14.0086      0.00000
    312      14.0628      0.00000
    313      14.2169      0.00000
    314      14.2776      0.00000
    315      14.2815      0.00000
    316      14.3128      0.00000
    317      14.4088      0.00000
    318      14.4242      0.00000
    319      14.5269      0.00000
    320      14.6586      0.00000
    321      14.7252      0.00000
    322      14.9177      0.00000
    323      14.9252      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -51.6504      1.00000
      2     -51.6499      1.00000
      3     -51.6498      1.00000
      4     -51.6485      1.00000
      5     -51.6485      1.00000
      6     -51.6480      1.00000
      7     -51.6147      1.00000
      8     -51.6111      1.00000
      9     -51.6110      1.00000
     10     -51.6089      1.00000
     11     -51.6083      1.00000
     12     -51.6082      1.00000
     13     -51.6082      1.00000
     14     -51.6081      1.00000
     15     -51.6079      1.00000
     16     -51.6061      1.00000
     17     -51.6061      1.00000
     18     -51.6060      1.00000
     19     -51.6039      1.00000
     20     -51.6039      1.00000
     21     -51.6038      1.00000
     22     -51.6023      1.00000
     23     -51.6023      1.00000
     24     -51.6009      1.00000
     25     -51.5966      1.00000
     26     -51.5966      1.00000
     27     -51.5951      1.00000
     28     -51.5793      1.00000
     29     -51.5793      1.00000
     30     -51.5793      1.00000
     31     -51.5784      1.00000
     32     -51.5699      1.00000
     33     -51.5699      1.00000
     34     -51.5692      1.00000
     35     -51.5689      1.00000
     36     -51.5688      1.00000
     37     -51.5681      1.00000
     38     -51.5680      1.00000
     39     -51.5676      1.00000
     40     -51.5652      1.00000
     41     -51.5620      1.00000
     42     -51.5620      1.00000
     43     -51.5619      1.00000
     44     -51.5613      1.00000
     45     -51.5613      1.00000
     46     -51.5323      1.00000
     47     -51.5323      1.00000
     48     -51.5323      1.00000
     49      -8.3532      1.00000
     50      -8.3249      1.00000
     51      -8.3248      1.00000
     52      -8.2643      1.00000
     53      -7.5725      1.00000
     54      -7.5444      1.00000
     55      -7.5307      1.00000
     56      -7.4341      1.00000
     57      -7.1099      1.00000
     58      -7.0926      1.00000
     59      -7.0687      1.00000
     60      -6.8945      1.00000
     61      -6.6570      1.00000
     62      -6.6383      1.00000
     63      -6.6199      1.00000
     64      -6.5977      1.00000
     65      -6.5973      1.00000
     66      -6.5698      1.00000
     67      -6.5400      1.00000
     68      -6.5200      1.00000
     69      -6.4458      1.00000
     70      -6.4041      1.00000
     71      -6.4002      1.00000
     72      -6.3743      1.00000
     73      -6.3414      1.00000
     74      -6.2691      1.00000
     75      -6.2508      1.00000
     76      -6.1619      1.00000
     77      -5.9481      1.00000
     78      -5.9261      1.00000
     79      -5.9070      1.00000
     80      -5.8537      1.00000
     81      -0.7810      1.00000
     82      -0.7392      1.00000
     83      -0.6883      1.00000
     84      -0.5685      1.00000
     85      -0.3220      1.00000
     86      -0.2891      1.00000
     87      -0.2447      1.00000
     88       0.2583      1.00000
     89       0.3171      1.00000
     90       0.3248      1.00000
     91       0.3467      1.00000
     92       0.4367      1.00000
     93       0.6286      1.00000
     94       0.6899      1.00000
     95       0.6916      1.00000
     96       0.7168      1.00000
     97       0.8377      1.00000
     98       0.9231      1.00000
     99       0.9269      1.00000
    100       0.9777      1.00000
    101       1.1452      1.00000
    102       1.1563      1.00000
    103       1.1666      1.00000
    104       1.1695      1.00000
    105       1.1912      1.00000
    106       1.2272      1.00000
    107       1.2814      1.00000
    108       1.3018      1.00000
    109       1.3200      1.00000
    110       1.3534      1.00000
    111       1.4255      1.00000
    112       1.5796      1.00000
    113       1.9173      1.00000
    114       1.9673      1.00000
    115       1.9840      1.00000
    116       1.9884      1.00000
    117       2.0003      1.00000
    118       2.0084      1.00000
    119       2.0373      1.00000
    120       2.1404      1.00000
    121       2.2892      1.00000
    122       2.2913      1.00000
    123       2.3411      1.00000
    124       2.4822      1.00000
    125       2.4916      1.00000
    126       2.5578      1.00000
    127       2.5691      1.00000
    128       2.5706      1.00000
    129       2.6414      1.00000
    130       2.6417      1.00000
    131       2.6789      1.00000
    132       2.7074      1.00000
    133       2.7100      1.00000
    134       2.7226      1.00000
    135       2.7397      1.00000
    136       2.7558      1.00000
    137       2.7614      1.00000
    138       2.7778      1.00000
    139       2.7926      1.00000
    140       2.7986      1.00000
    141       2.8191      1.00000
    142       2.8689      1.00000
    143       2.8936      1.00000
    144       2.9164      1.00000
    145       2.9456      1.00000
    146       3.0313      1.00000
    147       3.0322      1.00000
    148       3.0639      1.00000
    149       3.0890      1.00000
    150       3.1163      1.00000
    151       3.2098      1.00000
    152       3.2252      1.00000
    153       3.2983      1.00000
    154       3.4154      1.00000
    155       3.4234      1.00000
    156       3.6800      1.00000
    157       3.7475      1.00000
    158       3.7934      1.00000
    159       3.8828      1.00000
    160       3.9023      1.00000
    161       3.9359      1.00000
    162       4.0280      1.00000
    163       4.0803      1.00000
    164       4.0880      1.00000
    165       4.1433      1.00000
    166       4.1671      1.00000
    167       4.1972      1.00000
    168       4.2229      1.00000
    169       4.2739      1.00000
    170       4.3017      1.00000
    171       4.3712      1.00000
    172       4.3866      1.00000
    173       4.8674      1.00000
    174       4.8924      1.00000
    175       4.9025      1.00000
    176       4.9169      1.00000
    177       5.2067      1.00000
    178       5.2331      1.00000
    179       5.2333      1.00000
    180       5.2505      1.00000
    181       5.2597      1.00000
    182       5.3254      1.00000
    183       5.3391      1.00000
    184       5.4070      1.00000
    185       5.4271      1.00000
    186       5.4631      1.00000
    187       5.4717      1.00000
    188       5.4793      1.00000
    189       5.5514      1.00000
    190       5.5780      1.00000
    191       5.5811      1.00000
    192       5.5930      1.00000
    193       5.6137      1.00000
    194       5.6242      1.00000
    195       5.6276      1.00000
    196       5.6371      1.00000
    197       5.6601      1.00000
    198       5.6610      1.00000
    199       5.6658      1.00000
    200       5.6726      1.00000
    201       5.6805      1.00000
    202       5.6848      1.00000
    203       5.6954      1.00000
    204       5.6971      1.00000
    205       5.7117      1.00000
    206       5.7137      1.00000
    207       5.7351      1.00000
    208       5.7376      1.00000
    209       5.7618      1.00000
    210       5.8653      1.00000
    211       5.9056      1.00000
    212       5.9173      1.00000
    213       5.9264      1.00000
    214       5.9377      1.00000
    215       5.9493      1.00000
    216       5.9830      1.00000
    217       6.0058      1.00000
    218       6.0099      1.00000
    219       6.0325      1.00000
    220       6.0548      1.00000
    221       6.2102      1.00000
    222       6.2218      1.00000
    223       6.2684      1.00000
    224       6.3871      1.00000
    225       7.1364      0.28634
    226       7.1848      0.12102
    227       7.1932      0.10045
    228       7.2055     -0.01747
    229       7.2340      0.00425
    230       7.2569     -0.00310
    231       7.3820     -0.02922
    232       7.3982     -0.01914
    233       7.4352     -0.01400
    234       7.4853     -0.00086
    235       7.4929     -0.00077
    236       7.5054      0.00000
    237       7.5775      0.00000
    238       7.5971      0.00000
    239       7.6080      0.00000
    240       7.6160      0.00000
    241       7.6632      0.00000
    242       7.6898      0.00000
    243       7.7003      0.00000
    244       7.7059      0.00000
    245       7.7107      0.00000
    246       7.7330      0.00000
    247       7.7435      0.00000
    248       7.7590      0.00000
    249       7.8117      0.00000
    250       7.8868      0.00000
    251       7.8882      0.00000
    252       8.0188      0.00000
    253       8.0816      0.00000
    254       8.0884      0.00000
    255       8.2616      0.00000
    256       8.2761      0.00000
    257       9.9537      0.00000
    258      10.0514      0.00000
    259      10.0962      0.00000
    260      10.1358      0.00000
    261      10.2105      0.00000
    262      10.3218      0.00000
    263      10.4308      0.00000
    264      10.5061      0.00000
    265      10.6163      0.00000
    266      10.6165      0.00000
    267      10.7259      0.00000
    268      10.8280      0.00000
    269      10.8966      0.00000
    270      10.9603      0.00000
    271      11.1190      0.00000
    272      11.1342      0.00000
    273      11.1435      0.00000
    274      11.3130      0.00000
    275      11.4805      0.00000
    276      11.7990      0.00000
    277      11.9480      0.00000
    278      12.0730      0.00000
    279      12.1743      0.00000
    280      12.1924      0.00000
    281      12.3395      0.00000
    282      12.3981      0.00000
    283      12.5364      0.00000
    284      12.6278      0.00000
    285      12.8188      0.00000
    286      12.8245      0.00000
    287      12.8404      0.00000
    288      12.8880      0.00000
    289      12.8925      0.00000
    290      12.9602      0.00000
    291      12.9833      0.00000
    292      13.0269      0.00000
    293      13.1529      0.00000
    294      13.1697      0.00000
    295      13.2903      0.00000
    296      13.2938      0.00000
    297      13.3681      0.00000
    298      13.3867      0.00000
    299      13.4005      0.00000
    300      13.4467      0.00000
    301      13.4592      0.00000
    302      13.4680      0.00000
    303      13.5156      0.00000
    304      13.6034      0.00000
    305      13.6659      0.00000
    306      13.6859      0.00000
    307      13.7722      0.00000
    308      13.7979      0.00000
    309      13.8160      0.00000
    310      13.8364      0.00000
    311      13.9207      0.00000
    312      14.0587      0.00000
    313      14.3191      0.00000
    314      14.3430      0.00000
    315      14.3949      0.00000
    316      14.5779      0.00000
    317      14.5829      0.00000
    318      14.6266      0.00000
    319      14.8967      0.00000
    320      14.9096      0.00000
    321      15.0124      0.00000
    322      15.0314      0.00000
    323      15.1030      0.00000

 k-point     4 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -51.6503      1.00000
      2     -51.6499      1.00000
      3     -51.6499      1.00000
      4     -51.6485      1.00000
      5     -51.6485      1.00000
      6     -51.6480      1.00000
      7     -51.6147      1.00000
      8     -51.6110      1.00000
      9     -51.6110      1.00000
     10     -51.6089      1.00000
     11     -51.6083      1.00000
     12     -51.6083      1.00000
     13     -51.6081      1.00000
     14     -51.6080      1.00000
     15     -51.6080      1.00000
     16     -51.6061      1.00000
     17     -51.6061      1.00000
     18     -51.6061      1.00000
     19     -51.6040      1.00000
     20     -51.6038      1.00000
     21     -51.6038      1.00000
     22     -51.6023      1.00000
     23     -51.6023      1.00000
     24     -51.6009      1.00000
     25     -51.5966      1.00000
     26     -51.5966      1.00000
     27     -51.5951      1.00000
     28     -51.5793      1.00000
     29     -51.5793      1.00000
     30     -51.5793      1.00000
     31     -51.5784      1.00000
     32     -51.5699      1.00000
     33     -51.5699      1.00000
     34     -51.5693      1.00000
     35     -51.5688      1.00000
     36     -51.5688      1.00000
     37     -51.5680      1.00000
     38     -51.5680      1.00000
     39     -51.5676      1.00000
     40     -51.5653      1.00000
     41     -51.5620      1.00000
     42     -51.5620      1.00000
     43     -51.5619      1.00000
     44     -51.5613      1.00000
     45     -51.5613      1.00000
     46     -51.5323      1.00000
     47     -51.5323      1.00000
     48     -51.5323      1.00000
     49      -8.2655      1.00000
     50      -8.2523      1.00000
     51      -8.2508      1.00000
     52      -8.2508      1.00000
     53      -7.7990      1.00000
     54      -7.7879      1.00000
     55      -7.7879      1.00000
     56      -7.5339      1.00000
     57      -6.8528      1.00000
     58      -6.8528      1.00000
     59      -6.7866      1.00000
     60      -6.7604      1.00000
     61      -6.6275      1.00000
     62      -6.6275      1.00000
     63      -6.5957      1.00000
     64      -6.5758      1.00000
     65      -6.5758      1.00000
     66      -6.5534      1.00000
     67      -6.5534      1.00000
     68      -6.4971      1.00000
     69      -6.4641      1.00000
     70      -6.4641      1.00000
     71      -6.4179      1.00000
     72      -6.4179      1.00000
     73      -6.3569      1.00000
     74      -6.3569      1.00000
     75      -6.3400      1.00000
     76      -6.2223      1.00000
     77      -5.9441      1.00000
     78      -5.9441      1.00000
     79      -5.9238      1.00000
     80      -5.8991      1.00000
     81      -0.7159      1.00000
     82      -0.6447      1.00000
     83      -0.6447      1.00000
     84      -0.4843      1.00000
     85      -0.3989      1.00000
     86      -0.3989      1.00000
     87      -0.3838      1.00000
     88       0.3793      1.00000
     89       0.4383      1.00000
     90       0.4383      1.00000
     91       0.4683      1.00000
     92       0.4824      1.00000
     93       0.5010      1.00000
     94       0.5010      1.00000
     95       0.5519      1.00000
     96       0.5519      1.00000
     97       0.9490      1.00000
     98       0.9490      1.00000
     99       0.9816      1.00000
    100       0.9816      1.00000
    101       0.9940      1.00000
    102       1.0216      1.00000
    103       1.0450      1.00000
    104       1.0450      1.00000
    105       1.1889      1.00000
    106       1.1889      1.00000
    107       1.2741      1.00000
    108       1.4094      1.00000
    109       1.6919      1.00000
    110       1.6919      1.00000
    111       1.7479      1.00000
    112       1.8592      1.00000
    113       1.8930      1.00000
    114       1.9141      1.00000
    115       1.9141      1.00000
    116       1.9442      1.00000
    117       1.9442      1.00000
    118       1.9993      1.00000
    119       1.9993      1.00000
    120       2.0002      1.00000
    121       2.3347      1.00000
    122       2.3568      1.00000
    123       2.3568      1.00000
    124       2.4234      1.00000
    125       2.4234      1.00000
    126       2.4592      1.00000
    127       2.5208      1.00000
    128       2.5276      1.00000
    129       2.5276      1.00000
    130       2.5308      1.00000
    131       2.5867      1.00000
    132       2.5867      1.00000
    133       2.6125      1.00000
    134       2.6125      1.00000
    135       2.6220      1.00000
    136       2.6308      1.00000
    137       2.6308      1.00000
    138       2.6463      1.00000
    139       2.7027      1.00000
    140       2.7027      1.00000
    141       2.7873      1.00000
    142       2.8702      1.00000
    143       2.9067      1.00000
    144       2.9067      1.00000
    145       2.9403      1.00000
    146       2.9403      1.00000
    147       3.0285      1.00000
    148       3.0333      1.00000
    149       3.0333      1.00000
    150       3.0608      1.00000
    151       3.0608      1.00000
    152       3.0674      1.00000
    153       3.4178      1.00000
    154       3.4178      1.00000
    155       3.5210      1.00000
    156       3.5494      1.00000
    157       3.7483      1.00000
    158       3.7483      1.00000
    159       3.7857      1.00000
    160       3.8203      1.00000
    161       3.8203      1.00000
    162       4.0695      1.00000
    163       4.0695      1.00000
    164       4.1342      1.00000
    165       4.4718      1.00000
    166       4.5835      1.00000
    167       4.5980      1.00000
    168       4.5980      1.00000
    169       4.8507      1.00000
    170       4.8533      1.00000
    171       4.8533      1.00000
    172       4.9291      1.00000
    173       4.9291      1.00000
    174       4.9540      1.00000
    175       4.9800      1.00000
    176       4.9800      1.00000
    177       5.1675      1.00000
    178       5.1675      1.00000
    179       5.1805      1.00000
    180       5.2175      1.00000
    181       5.2196      1.00000
    182       5.2196      1.00000
    183       5.2250      1.00000
    184       5.2250      1.00000
    185       5.3410      1.00000
    186       5.3410      1.00000
    187       5.3485      1.00000
    188       5.3714      1.00000
    189       5.5332      1.00000
    190       5.5362      1.00000
    191       5.5546      1.00000
    192       5.5546      1.00000
    193       5.5720      1.00000
    194       5.5720      1.00000
    195       5.5950      1.00000
    196       5.6288      1.00000
    197       5.6288      1.00000
    198       5.6391      1.00000
    199       5.6523      1.00000
    200       5.6542      1.00000
    201       5.6542      1.00000
    202       5.6595      1.00000
    203       5.6595      1.00000
    204       5.6636      1.00000
    205       5.7684      1.00000
    206       5.7684      1.00000
    207       5.7754      1.00000
    208       5.7754      1.00000
    209       5.7996      1.00000
    210       5.8876      1.00000
    211       5.8987      1.00000
    212       5.9270      1.00000
    213       5.9270      1.00000
    214       5.9416      1.00000
    215       5.9416      1.00000
    216       5.9461      1.00000
    217       5.9789      1.00000
    218       5.9789      1.00000
    219       6.0296      1.00000
    220       6.0296      1.00000
    221       6.0513      1.00000
    222       6.0618      1.00000
    223       6.0618      1.00000
    224       6.0961      1.00000
    225       7.0817      0.32695
    226       7.1114      0.20378
    227       7.1114      0.19798
    228       7.3248     -0.08357
    229       7.3378     -0.03086
    230       7.3378     -0.02874
    231       7.3747     -0.02704
    232       7.4616     -0.02931
    233       7.4616     -0.01830
    234       7.4747     -0.00090
    235       7.4747     -0.00081
    236       7.5140      0.00000
    237       7.5374      0.00000
    238       7.5374      0.00000
    239       7.5694      0.00000
    240       7.5694      0.00000
    241       7.5783      0.00000
    242       7.7649      0.00000
    243       7.7649      0.00000
    244       7.7675      0.00000
    245       7.8570      0.00000
    246       7.9270      0.00000
    247       7.9270      0.00000
    248       7.9913      0.00000
    249       8.1348      0.00000
    250       8.1348      0.00000
    251       8.1377      0.00000
    252       8.1498      0.00000
    253       8.1498      0.00000
    254       8.3481      0.00000
    255       8.3625      0.00000
    256       8.3625      0.00000
    257       9.4015      0.00000
    258       9.5653      0.00000
    259       9.5653      0.00000
    260       9.6277      0.00000
    261      10.0714      0.00000
    262      10.2603      0.00000
    263      10.2603      0.00000
    264      10.2871      0.00000
    265      10.3012      0.00000
    266      10.3012      0.00000
    267      10.4721      0.00000
    268      10.4721      0.00000
    269      10.5875      0.00000
    270      10.9419      0.00000
    271      10.9419      0.00000
    272      11.0726      0.00000
    273      11.4902      0.00000
    274      11.6129      0.00000
    275      11.6129      0.00000
    276      11.6794      0.00000
    277      11.6794      0.00000
    278      11.8057      0.00000
    279      11.8455      0.00000
    280      11.9239      0.00000
    281      11.9239      0.00000
    282      11.9733      0.00000
    283      12.0207      0.00000
    284      12.0207      0.00000
    285      12.2598      0.00000
    286      12.3873      0.00000
    287      12.3873      0.00000
    288      12.4322      0.00000
    289      12.7781      0.00000
    290      12.8500      0.00000
    291      12.8500      0.00000
    292      13.4609      0.00000
    293      13.4609      0.00000
    294      13.4621      0.00000
    295      13.5252      0.00000
    296      13.5612      0.00000
    297      13.5612      0.00000
    298      13.5617      0.00000
    299      13.6094      0.00000
    300      13.6094      0.00000
    301      13.6611      0.00000
    302      13.8874      0.00000
    303      13.8874      0.00000
    304      13.9778      0.00000
    305      13.9778      0.00000
    306      14.0796      0.00000
    307      14.1373      0.00000
    308      14.1373      0.00000
    309      14.5822      0.00000
    310      14.5822      0.00000
    311      14.6568      0.00000
    312      14.7190      0.00000
    313      14.7190      0.00000
    314      14.7238      0.00000
    315      14.7922      0.00000
    316      14.8173      0.00000
    317      14.8173      0.00000
    318      14.8416      0.00000
    319      15.0220      0.00000
    320      15.0220      0.00000
    321      15.0323      0.00000
    322      15.0868      0.00000
    323      15.1213      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.503  14.495   0.000   0.000  -0.000   0.000   0.000  -0.000
 14.495  24.709   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   1.983  -0.000   0.000   5.731  -0.000   0.000
  0.000   0.000  -0.000   1.983   0.000  -0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
  0.000   0.000   5.731  -0.000   0.000  16.469  -0.000   0.000
  0.000   0.000  -0.000   5.731   0.000  -0.000  16.469   0.000
 -0.000  -0.000   0.000   0.000   5.731   0.000   0.000  16.469
 pseudopotential strength for first ion, spin component:           2
  8.503  14.495   0.000   0.000  -0.000   0.000   0.000  -0.000
 14.495  24.709   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   1.983  -0.000   0.000   5.731  -0.000   0.000
  0.000   0.000  -0.000   1.983   0.000  -0.000   5.731   0.000
 -0.000  -0.000   0.000   0.000   1.983   0.000   0.000   5.731
  0.000   0.000   5.731  -0.000   0.000  16.469  -0.000   0.000
  0.000   0.000  -0.000   5.731   0.000  -0.000  16.469   0.000
 -0.000  -0.000   0.000   0.000   5.731   0.000   0.000  16.469
 total augmentation occupancy for first ion, spin component:           1
  3.688  -1.029  -0.002  -0.002   0.006   0.000   0.000  -0.001
 -1.029   0.342   0.001   0.001  -0.003  -0.000  -0.000   0.000
 -0.002   0.001   1.215  -0.002   0.000  -0.086   0.000  -0.000
 -0.002   0.001  -0.002   1.215   0.000   0.000  -0.086  -0.000
  0.006  -0.003   0.000   0.000   1.231  -0.000  -0.000  -0.088
  0.000  -0.000  -0.086   0.000  -0.000   0.007  -0.000   0.000
  0.000  -0.000   0.000  -0.086  -0.000  -0.000   0.007   0.000
 -0.001   0.000  -0.000  -0.000  -0.088   0.000   0.000   0.007
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.387   0.362   0.000   0.749
    2        0.387   0.364   0.000   0.750
    3        0.385   0.361   0.000   0.746
    4        0.387   0.362   0.000   0.748
    5        0.387   0.363   0.000   0.750
    6        0.387   0.364   0.000   0.750
    7        0.394   0.350   0.000   0.744
    8        0.419   6.523   7.374  14.317
    9        0.420   6.524   7.396  14.340
   10        0.412   6.512   7.425  14.350
   11        0.413   6.512   7.429  14.354
   12        0.416   6.509   7.400  14.325
   13        0.420   6.523   7.397  14.340
   14        0.418   6.522   7.462  14.402
   15        0.419   6.523   7.461  14.402
   16        0.412   6.512   7.423  14.348
   17        0.418   6.522   7.473  14.414
   18        0.420   6.523   7.375  14.317
   19        0.415   6.509   7.399  14.324
   20        0.420   6.522   7.399  14.341
   21        0.419   6.523   7.410  14.352
   22        0.413   6.511   7.419  14.343
   23        0.414   6.508   7.451  14.374
   24        1.329   2.393   0.000   3.722
   25        1.327   2.387   0.000   3.714
   26        1.337   2.331   0.000   3.668
   27        1.327   2.381   0.000   3.708
   28        1.330   2.396   0.000   3.726
   29        1.327   2.386   0.000   3.713
   30        1.330   2.394   0.000   3.724
   31        1.360   2.295   0.000   3.655
   32        1.329   2.388   0.000   3.717
   33        1.326   2.389   0.000   3.715
   34        1.329   2.387   0.000   3.716
   35        1.329   2.379   0.000   3.708
   36        1.329   2.382   0.000   3.711
   37        1.360   2.295   0.000   3.654
   38        1.330   2.387   0.000   3.717
   39        1.327   2.384   0.000   3.711
   40        1.329   2.382   0.000   3.711
   41        1.328   2.380   0.000   3.708
   42        1.329   2.388   0.000   3.716
   43        1.360   2.296   0.000   3.655
   44        1.329   2.384   0.000   3.713
   45        1.327   2.383   0.000   3.709
   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   3.719
   49        1.329   2.384   0.000   3.713
   50        1.329   2.383   0.000   3.712
   51        1.328   2.387   0.000   3.715
   52        1.359   2.293   0.000   3.652
   53        1.330   2.375   0.000   3.704
   54        1.326   2.389   0.000   3.715
   55        1.327   2.389   0.000   3.716
--------------------------------------------------
tot         52.022 182.735 118.695 353.452
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2       -0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.001   0.002
    9        0.000   0.000  -0.001  -0.001
   10        0.000   0.000   0.003   0.003
   11        0.000   0.000   0.002   0.002
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.002   0.002
   14       -0.000   0.000   0.001   0.001
   15       -0.000   0.000   0.002   0.002
   16        0.000   0.000  -0.000  -0.000
   17        0.000   0.000   0.001   0.001
   18        0.000   0.000  -0.001  -0.001
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000   0.000   0.002   0.002
   22        0.000   0.000   0.002   0.002
   23       -0.000   0.000   0.001   0.001
   24        0.000   0.000   0.000   0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000   0.000  -0.000
   38       -0.000   0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000  -0.000   0.000   0.000
   42        0.000  -0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000   0.000   0.000   0.000
   46        0.000  -0.000   0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.001  -0.001   0.015   0.015
 
    CHARGE:  cpu time    0.6648: real time    0.6686
    FORLOC:  cpu time    0.0527: real time    0.0530
    FORNL :  cpu time    3.7192: real time    3.7421
    STRESS:  cpu time   10.7518: real time   10.8161
    FORCOR:  cpu time    0.3139: real time    0.3153
    FORHAR:  cpu time    0.0790: real time    0.0794
    MIXING:  cpu time    0.0083: real time    0.0083
    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   -9873.79082 -9873.79082 -9873.79082    43.84872   -43.84872    43.84872
  Hartree  7603.58570  7603.58570  7603.58570    25.70533   -25.70533    25.70533
  E(xc)   -2320.39904 -2320.39904 -2320.39904    -0.06162     0.06162    -0.06162
  Local   -5110.80126 -5110.80126 -5110.80126   -68.80750    68.80750   -68.80750
  n-local  1922.14993  1926.23654  1931.32094     1.37083    -1.43971     1.34273
  augment  1768.74513  1768.74513  1768.74513     0.42674    -0.42674     0.42674
  Kinetic  4719.33369  4741.47188  4747.66769    -1.43325     1.56874    -1.47078
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02629    -0.02629    -0.02629     1.00516    -1.00516     1.00516
  in kB      -0.04756    -0.04756    -0.04756     1.81871    -1.81871     1.81871
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB


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

  length of vectors
     9.602725095  9.602725095  9.602725095     0.104137106  0.104137106  0.104137106


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.728E+00 -.186E+01 -.186E+01   -.692E+00 0.184E+01 0.184E+01   -.637E-01 0.318E-01 0.318E-01   -.101E-03 -.216E-03 -.216E-03
   0.205E+01 0.318E+01 0.318E+01   -.236E+01 -.343E+01 -.343E+01   0.318E+00 0.252E+00 0.252E+00   -.496E-04 -.285E-04 -.285E-04
   0.186E+01 -.186E+01 -.728E+00   -.184E+01 0.184E+01 0.692E+00   -.318E-01 0.318E-01 0.637E-01   0.216E-03 -.216E-03 0.101E-03
   0.186E+01 -.728E+00 -.186E+01   -.184E+01 0.692E+00 0.184E+01   -.318E-01 0.637E-01 0.318E-01   0.216E-03 0.101E-03 -.216E-03
   -.318E+01 -.205E+01 0.318E+01   0.343E+01 0.236E+01 -.343E+01   -.252E+00 -.318E+00 0.252E+00   0.285E-04 0.496E-04 -.285E-04
   -.318E+01 0.318E+01 -.205E+01   0.343E+01 -.343E+01 0.236E+01   -.252E+00 0.252E+00 -.318E+00   0.285E-04 -.285E-04 0.496E-04
   -.707E+01 0.707E+01 0.707E+01   0.670E+01 -.670E+01 -.670E+01   0.104E+01 -.104E+01 -.104E+01   0.385E-04 -.385E-04 -.385E-04
   0.328E+02 0.192E+02 0.350E+02   -.329E+02 -.169E+02 -.350E+02   0.162E+00 -.230E+01 0.482E-01   -.138E-02 -.130E-02 0.496E-03
   -.449E+02 -.210E+02 0.449E+02   0.451E+02 0.185E+02 -.451E+02   -.219E+00 0.251E+01 0.219E+00   -.904E-03 -.489E-03 0.904E-03
   0.541E+01 -.541E+01 -.323E+01   -.527E+01 0.527E+01 0.428E+01   -.186E+00 0.186E+00 -.106E+01   -.263E-03 0.263E-03 -.378E-03
   0.402E+01 -.402E+01 -.402E+01   -.419E+01 0.419E+01 0.419E+01   0.147E+00 -.147E+00 -.147E+00   0.211E-02 -.211E-02 -.211E-02
   0.420E+02 -.420E+02 -.236E+02   -.422E+02 0.422E+02 0.206E+02   0.143E+00 -.143E+00 0.302E+01   -.743E-03 0.743E-03 -.170E-04
   -.449E+02 0.449E+02 -.210E+02   0.451E+02 -.451E+02 0.185E+02   -.219E+00 0.219E+00 0.251E+01   -.904E-03 0.904E-03 -.489E-03
   -.192E+02 -.328E+02 0.350E+02   0.169E+02 0.329E+02 -.350E+02   0.230E+01 -.162E+00 0.482E-01   0.130E-02 0.138E-02 0.496E-03
   0.210E+02 0.449E+02 0.449E+02   -.185E+02 -.451E+02 -.451E+02   -.251E+01 0.219E+00 0.219E+00   0.489E-03 0.904E-03 0.904E-03
   0.541E+01 -.323E+01 -.541E+01   -.527E+01 0.428E+01 0.527E+01   -.186E+00 -.106E+01 0.186E+00   -.263E-03 -.378E-03 0.263E-03
   -.192E+02 0.350E+02 -.328E+02   0.169E+02 -.350E+02 0.329E+02   0.230E+01 0.482E-01 -.162E+00   0.130E-02 0.496E-03 0.138E-02
   0.328E+02 0.350E+02 0.192E+02   -.329E+02 -.350E+02 -.169E+02   0.162E+00 0.482E-01 -.230E+01   -.138E-02 0.496E-03 -.130E-02
   0.420E+02 -.236E+02 -.420E+02   -.422E+02 0.206E+02 0.422E+02   0.143E+00 0.302E+01 -.143E+00   -.743E-03 -.170E-04 0.743E-03
   -.350E+02 -.328E+02 0.192E+02   0.350E+02 0.329E+02 -.169E+02   -.482E-01 -.162E+00 -.230E+01   -.496E-03 0.138E-02 -.130E-02
   -.350E+02 0.192E+02 -.328E+02   0.350E+02 -.169E+02 0.329E+02   -.482E-01 -.230E+01 -.162E+00   -.496E-03 -.130E-02 0.138E-02
   0.323E+01 -.541E+01 -.541E+01   -.428E+01 0.527E+01 0.527E+01   0.106E+01 0.186E+00 0.186E+00   0.378E-03 0.263E-03 0.263E-03
   0.236E+02 -.420E+02 -.420E+02   -.206E+02 0.422E+02 0.422E+02   -.302E+01 -.143E+00 -.143E+00   0.170E-04 0.743E-03 0.743E-03
   -.180E+03 -.184E+03 0.180E+03   0.180E+03 0.183E+03 -.180E+03   -.158E+00 0.709E+00 0.158E+00   -.552E-03 -.404E-03 0.552E-03
   0.193E+03 -.193E+03 0.196E+03   -.193E+03 0.193E+03 -.196E+03   0.977E-01 -.977E-01 -.282E+00   0.877E-03 -.877E-03 -.702E-04
   0.200E+03 -.200E+03 -.200E+03   -.200E+03 0.200E+03 0.200E+03   0.164E+00 -.164E+00 -.164E+00   -.658E-03 0.658E-03 0.658E-03
   -.196E+03 -.193E+03 -.193E+03   0.196E+03 0.193E+03 0.193E+03   0.282E+00 -.977E-01 -.977E-01   0.702E-04 -.877E-03 -.877E-03
   -.180E+03 0.180E+03 -.184E+03   0.180E+03 -.180E+03 0.183E+03   -.158E+00 0.158E+00 0.709E+00   -.552E-03 0.552E-03 -.404E-03
   0.193E+03 0.196E+03 -.193E+03   -.193E+03 -.196E+03 0.193E+03   0.977E-01 -.282E+00 -.977E-01   0.877E-03 -.702E-04 -.877E-03
   0.184E+03 0.180E+03 0.180E+03   -.183E+03 -.180E+03 -.180E+03   -.709E+00 0.158E+00 0.158E+00   0.404E-03 0.552E-03 0.552E-03
   -.224E+03 0.224E+03 0.224E+03   0.228E+03 -.228E+03 -.228E+03   -.339E+01 0.339E+01 0.339E+01   -.960E-03 0.960E-03 0.960E-03
   -.178E+03 -.172E+03 0.188E+03   0.178E+03 0.172E+03 -.187E+03   -.801E-01 -.507E-01 -.309E+00   -.860E-03 0.442E-03 0.176E-03
   -.186E+03 -.192E+03 -.198E+03   0.186E+03 0.192E+03 0.198E+03   -.137E+00 -.139E+00 0.329E+00   0.290E-03 -.432E-03 0.891E-03
   -.178E+03 0.188E+03 -.172E+03   0.178E+03 -.187E+03 0.172E+03   -.801E-01 -.309E+00 -.507E-01   -.860E-03 0.176E-03 0.442E-03
   -.187E+03 0.197E+03 0.187E+03   0.187E+03 -.197E+03 -.187E+03   -.208E+00 -.289E+00 0.208E+00   -.157E-03 -.502E-03 0.157E-03
   0.190E+03 0.193E+03 0.193E+03   -.190E+03 -.193E+03 -.193E+03   -.180E+00 -.763E-01 -.763E-01   -.914E-04 -.857E-03 -.857E-03
   0.219E+03 0.225E+03 -.219E+03   -.222E+03 -.228E+03 0.222E+03   0.333E+01 0.341E+01 -.333E+01   0.129E-03 0.217E-03 -.129E-03
   0.192E+03 -.174E+03 -.174E+03   -.191E+03 0.174E+03 0.174E+03   -.498E+00 -.130E+00 -.130E+00   0.916E-03 0.341E-04 0.341E-04
   0.198E+03 -.192E+03 0.186E+03   -.198E+03 0.192E+03 -.186E+03   -.329E+00 -.139E+00 0.137E+00   -.891E-03 -.432E-03 -.290E-03
   -.193E+03 -.190E+03 0.193E+03   0.193E+03 0.190E+03 -.193E+03   0.763E-01 0.180E+00 -.763E-01   0.857E-03 0.914E-04 -.857E-03
   -.187E+03 0.187E+03 0.197E+03   0.187E+03 -.187E+03 -.197E+03   -.208E+00 0.208E+00 -.289E+00   -.157E-03 0.157E-03 -.502E-03
   0.172E+03 0.178E+03 0.188E+03   -.172E+03 -.178E+03 -.187E+03   0.507E-01 0.801E-01 -.309E+00   -.442E-03 0.860E-03 0.176E-03
   0.219E+03 -.219E+03 0.225E+03   -.222E+03 0.222E+03 -.228E+03   0.333E+01 -.333E+01 0.341E+01   0.129E-03 -.129E-03 0.217E-03
   0.174E+03 -.192E+03 -.174E+03   -.174E+03 0.191E+03 0.174E+03   0.130E+00 0.498E+00 -.130E+00   -.341E-04 -.916E-03 0.341E-04
   0.198E+03 0.186E+03 -.192E+03   -.198E+03 -.186E+03 0.192E+03   -.329E+00 0.137E+00 -.139E+00   -.891E-03 -.290E-03 -.432E-03
   -.188E+03 0.178E+03 -.172E+03   0.187E+03 -.178E+03 0.172E+03   0.309E+00 0.801E-01 -.507E-01   -.176E-03 0.860E-03 0.442E-03
   -.186E+03 -.198E+03 -.192E+03   0.186E+03 0.198E+03 0.192E+03   -.137E+00 0.329E+00 -.139E+00   0.290E-03 0.891E-03 -.432E-03
   -.188E+03 -.172E+03 0.178E+03   0.187E+03 0.172E+03 -.178E+03   0.309E+00 -.507E-01 0.801E-01   -.176E-03 0.442E-03 0.860E-03
   0.174E+03 -.174E+03 -.192E+03   -.174E+03 0.174E+03 0.191E+03   0.130E+00 -.130E+00 0.498E+00   -.341E-04 0.341E-04 -.916E-03
   -.193E+03 0.193E+03 -.190E+03   0.193E+03 -.193E+03 0.190E+03   0.763E-01 -.763E-01 0.180E+00   0.857E-03 -.857E-03 0.914E-04
   0.172E+03 0.188E+03 0.178E+03   -.172E+03 -.187E+03 -.178E+03   0.507E-01 -.309E+00 0.801E-01   -.442E-03 0.176E-03 0.860E-03
   -.225E+03 -.219E+03 -.219E+03   0.228E+03 0.222E+03 0.222E+03   -.341E+01 -.333E+01 -.333E+01   -.217E-03 -.129E-03 -.129E-03
   -.197E+03 0.187E+03 0.187E+03   0.197E+03 -.187E+03 -.187E+03   0.289E+00 0.208E+00 0.208E+00   0.502E-03 0.157E-03 0.157E-03
   0.192E+03 0.186E+03 -.198E+03   -.192E+03 -.186E+03 0.198E+03   0.139E+00 0.137E+00 0.329E+00   0.432E-03 -.290E-03 0.891E-03
   0.192E+03 -.198E+03 0.186E+03   -.192E+03 0.198E+03 -.186E+03   0.139E+00 0.329E+00 0.137E+00   0.432E-03 0.891E-03 -.290E-03
 -----------------------------------------------------------------------------------------------
   0.310E+00 -.310E+00 -.310E+00   -.853E-13 -.227E-12 -.455E-12   -.288E+00 0.288E+00 0.288E+00   -.270E-02 0.270E-02 0.270E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00314     -0.00066     -0.00066        -0.028721      0.016698      0.016698
      2.38605      7.20493      7.20493         0.000040      0.006005      0.006005
      4.80202     -0.00066      4.80451        -0.016698      0.016698      0.028721
      4.80202      4.80451     -0.00066        -0.016698      0.028721      0.016698
      7.19915      2.41531      7.20493        -0.006005     -0.000040      0.006005
      7.19915      7.20493      2.41531        -0.006005      0.006005     -0.000040
      2.15562      2.64574      2.64574         0.672954     -0.672954     -0.672954
      1.20949      1.20200      6.04539         0.008653      0.028837     -0.006718
      8.37648      8.38731      6.02761        -0.005909      0.004153      0.005909
      3.59666      1.20470      8.43937        -0.040671      0.040671     -0.007626
      5.99555      8.40853      8.40853        -0.017753      0.017753      0.017753
      1.21836      3.58301      8.38007        -0.011785      0.011785      0.043699
      8.37648      6.02761      8.38731        -0.005909      0.005909      0.004153
      3.59937      3.59187      6.04539        -0.028837     -0.008653     -0.006718
      6.01677      6.02761      6.02761        -0.004153      0.005909      0.005909
      3.59666      8.43937      1.20470        -0.040671     -0.007626      0.040671
      3.59937      6.04539      3.59187        -0.028837     -0.006718     -0.008653
      1.20949      6.04539      1.20200         0.008653     -0.006718      0.028837
      1.21836      8.38007      3.58301        -0.011785      0.043699      0.011785
      8.35870      3.59187      1.20200         0.006718     -0.008653      0.028837
      8.35870      1.20200      3.59187         0.006718      0.028837     -0.008653
      5.96472      1.20470      1.20470         0.007626      0.040671      0.040671
      6.02401      3.58301      3.58301        -0.043699      0.011785      0.011785
      1.00799      1.07863      3.79338         0.063725      0.052920     -0.063725
      6.12675      8.27733      6.14556        -0.009194      0.009194      0.017470
      3.65964      1.14172      1.14172        -0.016844      0.016844      0.016844
      8.25853      8.27733      8.27733        -0.017470      0.009194      0.009194
      1.00799      3.79338      1.07863         0.063725     -0.063725      0.052920
      6.12675      6.14556      8.27733        -0.009194      0.017470      0.009194
      3.72274      3.79338      3.79338        -0.052920     -0.063725     -0.063725
      8.24208      6.16201      6.16201        -0.000651      0.000651      0.000651
      1.05508      5.87022      8.50374        -0.008062      0.008334      0.020183
      3.47360      8.29020      3.45713        -0.017097     -0.001039      0.037692
      1.05508      8.50374      5.87022        -0.008062      0.020183      0.008334
      3.47818      6.15436      1.32319        -0.014166      0.030546      0.014166
      3.72480      8.54395      8.54395        -0.026132      0.019229      0.019229
      1.37047      6.15136      3.43089        -0.017806      0.083001      0.017806
      3.71742      5.88540      5.88540        -0.016880     -0.010610     -0.010610
      1.34424      8.29020      1.32777        -0.037692     -0.001039      0.017097
      5.86014      1.07656      8.54395        -0.019229      0.026132      0.019229
      3.47818      1.32319      6.15436        -0.014166      0.014166      0.030546
      8.53387      3.74628      8.50374        -0.008334      0.008062      0.020183
      1.37047      3.43089      6.15136        -0.017806      0.017806      0.083001
      8.51869      1.08394      5.88540         0.010610      0.016880     -0.010610
      1.34424      1.32777      8.29020        -0.037692      0.017097     -0.001039
      5.90035      3.74628      5.87022        -0.020183      0.008062      0.008334
      3.47360      3.45713      8.29020        -0.017097      0.037692     -0.001039
      5.90035      5.87022      3.74628        -0.020183      0.008334      0.008062
      8.51869      5.88540      1.08394         0.010610     -0.010610      0.016880
      5.86014      8.54395      1.07656        -0.019229      0.019229      0.026132
      8.53387      8.50374      3.74628        -0.008334      0.020183      0.008062
      8.25272      3.43089      3.43089        -0.083001      0.017806      0.017806
      8.24973      1.32319      1.32319        -0.030546      0.014166      0.014166
      6.11389      1.32777      3.45713         0.001039      0.017097      0.037692
      6.11389      3.45713      1.32777         0.001039      0.037692      0.017097
 -----------------------------------------------------------------------------------
    total drift:                                0.019607     -0.019609     -0.019610


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -299.98562397 eV

  energy  without entropy=     -299.98562397  energy(sigma->0) =     -299.98562397
 
 d Force = 0.6751269E-02[ 0.628E-02, 0.722E-02]  d Energy = 0.6005952E-02 0.745E-03
 d Force = 0.1421527E+00[ 0.134E+00, 0.151E+00]  d Ewald  = 0.1421460E+00 0.674E-05


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


    POTLOK:  cpu time    0.2889: real time    0.2902


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


  energy of chain is (eV)         0.000000 for this image         0.000000
  tangential force (eV/A)        -1.167120
  left and right image   0.452780  0.446160 A
 TANGENT                                        CHAIN-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00268     -0.00186     -0.00186         0.003128     -0.002170     -0.002170
     -0.00045      0.01746      0.01746        -0.000524      0.020378      0.020378
      0.00186     -0.00186     -0.00268         0.002170     -0.002170     -0.003128
      0.00186     -0.00268     -0.00186         0.002170     -0.003128     -0.002170
     -0.01746      0.00045      0.01746        -0.020378      0.000524      0.020378
     -0.01746      0.01746      0.00045        -0.020378      0.020378      0.000524
     -0.56081      0.56081      0.56081        -0.654530      0.654530      0.654530
     -0.01475     -0.02203      0.01529        -0.017210     -0.025706      0.017850
     -0.00348     -0.00388      0.00348        -0.004065     -0.004530      0.004065
      0.01062     -0.01062      0.02746         0.012393     -0.012393      0.032047
      0.00158     -0.00158     -0.00158         0.001847     -0.001847     -0.001847
     -0.00213      0.00213     -0.02827        -0.002488      0.002488     -0.032990
     -0.00348      0.00348     -0.00388        -0.004065      0.004065     -0.004530
      0.02203      0.01475      0.01529         0.025706      0.017210      0.017850
      0.00388      0.00348      0.00348         0.004530      0.004065      0.004065
      0.01062      0.02746     -0.01062         0.012393      0.032047     -0.012393
      0.02203      0.01529      0.01475         0.025706      0.017850      0.017210
     -0.01475      0.01529     -0.02203        -0.017210      0.017850     -0.025706
     -0.00213     -0.02827      0.00213        -0.002488     -0.032990      0.002488
     -0.01529      0.01475     -0.02203        -0.017850      0.017210     -0.025706
     -0.01529     -0.02203      0.01475        -0.017850     -0.025706      0.017210
     -0.02746     -0.01062     -0.01062        -0.032047     -0.012393     -0.012393
      0.02827      0.00213      0.00213         0.032990      0.002488      0.002488
     -0.05859     -0.04050      0.05859        -0.068383     -0.047271      0.068383
     -0.00004      0.00004     -0.00157        -0.000044      0.000044     -0.001832
     -0.00517      0.00517      0.00517        -0.006037      0.006037      0.006037
      0.00157      0.00004      0.00004         0.001832      0.000044      0.000044
     -0.05859      0.05859     -0.04050        -0.068383      0.068383     -0.047271
     -0.00004     -0.00157      0.00004        -0.000044     -0.001832      0.000044
      0.04050      0.05859      0.05859         0.047271      0.068383      0.068383
      0.00189     -0.00189     -0.00189         0.002211     -0.002211     -0.002211
     -0.00568      0.00736     -0.01270        -0.006627      0.008585     -0.014822
      0.00035      0.00963     -0.00838         0.000412      0.011243     -0.009785
     -0.00568     -0.01270      0.00736        -0.006627     -0.014822      0.008585
      0.00354     -0.00259     -0.00354         0.004135     -0.003028     -0.004135
      0.01037      0.00735      0.00735         0.012106      0.008581      0.008581
      0.01241     -0.05710     -0.01241         0.014479     -0.066639     -0.014479
      0.00988      0.02477      0.02477         0.011526      0.028914      0.028914
      0.00838      0.00963     -0.00035         0.009785      0.011243     -0.000412
     -0.00735     -0.01037      0.00735        -0.008581     -0.012106      0.008581
      0.00354     -0.00354     -0.00259         0.004135     -0.004135     -0.003028
     -0.00736      0.00568     -0.01270        -0.008585      0.006627     -0.014822
      0.01241     -0.01241     -0.05710         0.014479     -0.014479     -0.066639
     -0.02477     -0.00988      0.02477        -0.028914     -0.011526      0.028914
      0.00838     -0.00035      0.00963         0.009785     -0.000412      0.011243
      0.01270      0.00568      0.00736         0.014822      0.006627      0.008585
      0.00035     -0.00838      0.00963         0.000412     -0.009785      0.011243
      0.01270      0.00736      0.00568         0.014822      0.008585      0.006627
     -0.02477      0.02477     -0.00988        -0.028914      0.028914     -0.011526
     -0.00735      0.00735     -0.01037        -0.008581      0.008581     -0.012106
     -0.00736     -0.01270      0.00568        -0.008585     -0.014822      0.006627
      0.05710     -0.01241     -0.01241         0.066639     -0.014479     -0.014479
      0.00259     -0.00354     -0.00354         0.003028     -0.004135     -0.004135
     -0.00963     -0.00035     -0.00838        -0.011243     -0.000412     -0.009785
     -0.00963     -0.00838     -0.00035        -0.011243     -0.009785     -0.000412
 -----------------------------------------------------------------------------------
 CHAIN + TOTAL  (eV/Angst)
 ----------------------------------------------
     -0.02559      0.01453      0.01453
     -0.00048      0.02638      0.02638
     -0.01453      0.01453      0.02559
     -0.01453      0.02559      0.01453
     -0.02638      0.00048      0.02638
     -0.02638      0.02638      0.00048
      0.01842     -0.01842     -0.01842
     -0.00856      0.00313      0.01113
     -0.00997     -0.00038      0.00997
     -0.02828      0.02828      0.02442
     -0.01591      0.01591      0.01591
     -0.01427      0.01427      0.01071
     -0.00997      0.00997     -0.00038
     -0.00313      0.00856      0.01113
      0.00038      0.00997      0.00997
     -0.02828      0.02442      0.02828
     -0.00313      0.01113      0.00856
     -0.00856      0.01113      0.00313
     -0.01427      0.01071      0.01427
     -0.01113      0.00856      0.00313
     -0.01113      0.00313      0.00856
     -0.02442      0.02828      0.02828
     -0.01071      0.01427      0.01427
     -0.00466      0.00565      0.00466
     -0.00924      0.00924      0.01564
     -0.02288      0.02288      0.02288
     -0.01564      0.00924      0.00924
     -0.00466      0.00466      0.00565
     -0.00924      0.01564      0.00924
     -0.00565      0.00466      0.00466
      0.00156     -0.00156     -0.00156
     -0.01469      0.01692      0.00536
     -0.01668      0.01020      0.02791
     -0.01469      0.00536      0.01692
     -0.01003      0.02752      0.01003
     -0.01403      0.02781      0.02781
     -0.00333      0.01636      0.00333
     -0.00535      0.01830      0.01830
     -0.02791      0.01020      0.01668
     -0.02781      0.01403      0.02781
     -0.01003      0.01003      0.02752
     -0.01692      0.01469      0.00536
     -0.00333      0.00333      0.01636
     -0.01830      0.00535      0.01830
     -0.02791      0.01668      0.01020
     -0.00536      0.01469      0.01692
     -0.01668      0.02791      0.01020
     -0.00536      0.01692      0.01469
     -0.01830      0.01830      0.00535
     -0.02781      0.02781      0.01403
     -0.01692      0.00536      0.01469
     -0.01636      0.00333      0.00333
     -0.02752      0.01003      0.01003
     -0.01020      0.01668      0.02791
     -0.01020      0.02791      0.01668
 ----------------------------------------------
 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  246.5780: real time  248.1006
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.387   0.362   0.000   0.749
    2        0.387   0.364   0.000   0.750
    3        0.385   0.361   0.000   0.746
    4        0.387   0.362   0.000   0.748
    5        0.387   0.363   0.000   0.750
    6        0.387   0.364   0.000   0.750
    7        0.394   0.350   0.000   0.744
    8        0.419   6.523   7.374  14.317
    9        0.420   6.524   7.396  14.340
   10        0.412   6.512   7.425  14.350
   11        0.413   6.512   7.429  14.354
   12        0.416   6.509   7.400  14.325
   13        0.420   6.523   7.397  14.340
   14        0.418   6.522   7.462  14.402
   15        0.419   6.523   7.461  14.402
   16        0.412   6.512   7.423  14.348
   17        0.418   6.522   7.473  14.414
   18        0.420   6.523   7.375  14.317
   19        0.415   6.509   7.399  14.324
   20        0.420   6.522   7.399  14.341
   21        0.419   6.523   7.410  14.352
   22        0.413   6.511   7.419  14.343
   23        0.414   6.508   7.451  14.374
   24        1.329   2.393   0.000   3.722
   25        1.327   2.387   0.000   3.714
   26        1.337   2.331   0.000   3.668
   27        1.327   2.381   0.000   3.708
   28        1.330   2.396   0.000   3.726
   29        1.327   2.386   0.000   3.713
   30        1.330   2.394   0.000   3.724
   31        1.360   2.295   0.000   3.655
   32        1.329   2.388   0.000   3.717
   33        1.326   2.389   0.000   3.715
   34        1.329   2.387   0.000   3.716
   35        1.329   2.379   0.000   3.708
   36        1.329   2.382   0.000   3.711
   37        1.360   2.295   0.000   3.654
   38        1.330   2.387   0.000   3.717
   39        1.327   2.384   0.000   3.711
   40        1.329   2.382   0.000   3.711
   41        1.328   2.380   0.000   3.708
   42        1.329   2.388   0.000   3.716
   43        1.360   2.296   0.000   3.655
   44        1.329   2.384   0.000   3.713
   45        1.327   2.383   0.000   3.709
   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   3.719
   49        1.329   2.384   0.000   3.713
   50        1.329   2.383   0.000   3.712
   51        1.328   2.387   0.000   3.715
   52        1.359   2.293   0.000   3.652
   53        1.330   2.375   0.000   3.704
   54        1.326   2.389   0.000   3.715
   55        1.327   2.389   0.000   3.716
--------------------------------------------------
tot         52.022 182.735 118.695 353.452
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2       -0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.001   0.002
    9        0.000   0.000  -0.001  -0.001
   10        0.000   0.000   0.003   0.003
   11        0.000   0.000   0.002   0.002
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.002   0.002
   14       -0.000   0.000   0.001   0.001
   15       -0.000   0.000   0.002   0.002
   16        0.000   0.000  -0.000  -0.000
   17        0.000   0.000   0.001   0.001
   18        0.000   0.000  -0.001  -0.001
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000   0.000   0.002   0.002
   22        0.000   0.000   0.002   0.002
   23       -0.000   0.000   0.001   0.001
   24        0.000   0.000   0.000   0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000   0.000  -0.000
   38       -0.000   0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000  -0.000   0.000   0.000
   42        0.000  -0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000   0.000   0.000   0.000
   46        0.000  -0.000   0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.001  -0.001   0.015   0.015
 
 BZINTS: Fermi energy:  6.989274;453.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.532252

 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):     2723.212
                            User time (sec):     2721.352
                          System time (sec):        1.860
                         Elapsed time (sec):     2739.749
  
                   Maximum memory used (kb):      398824.
                   Average memory used (kb):           0.
  
                          Minor page faults:       600222
                          Major page faults:           53
                 Voluntary context switches:        27581
