 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.09.15  16:19:12
 running  400 mpi-ranks, on   10 nodes
 distrk:  each k-point on  400 cores,    1 groups
 distr:  one band on NCORE=  40 cores,   10 groups


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


 INCAR:
   ISTART = 1
   ICHARG = 0
   SYSTEM = template_dft_relaxation
   PREC = Normal
   ALGO = All
   METAGGA = R2SCAN
   LUSE_VDW = .TRUE.
   BPARAM = 11.95
   CPARAM = 0.0093
   LASPH = .TRUE.
   SYMPREC = 1e-7
   ENCUT = 600
   NELM = 200
   NELMDL = 5
   EDIFF = 1e-7
   TIME = 0.01
   EDIFFG = -0.03
   NSW = 15
   IBRION = 2
   ISIF = 3
   ISMEAR = 0
   SIGMA = 0.05
   ISPIN = 2
   NCORE = 40
   LREAL = AUTO
   LWAVE = .TRUE.

 POTCAR:    PAW_PBE Cu_sv_GW 05Dec2013            
 POTCAR:    PAW_PBE Si_sv_GW 29Sep2009            
 POTCAR:    PAW_PBE Al_sv_GW 2Feb2008             
 POTCAR:    PAW_PBE P_GW 19Mar2012                
 POTCAR:    PAW_PBE O_GW 19Mar2012                
 -----------------------------------------------------------------------------
|                                                                             |
|           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   !!!           |
|                                                                             |
|     You use a magnetic or noncollinear calculation, but did not specify     |
|     the initial magnetic moment with the MAGMOM tag. Note that a            |
|     default of 1 will be used for all atoms. This ferromagnetic setup       |
|     may break the symmetry of the crystal, in particular it may rule        |
|     out finding an antiferromagnetic solution. Thence, we recommend         |
|     setting the initial magnetic moment manually or verifying carefully     |
|     that this magnetic setup is desired.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have switched on vdW-DFT.                                           |
|     This routine was written and supplied by Jiri Klimes. We recommend      |
|     that you carefully read and cite the following publications:            |
|       J. Klimes, D.R. Bowler, A. Michelides                                 |
|          J. Phys.: Cond Matt. 22 022201 (2010)                              |
|       J. Klimes, D.R. Bowler, A. Michelides                                 |
|          Phys. Rev. B. 83, 195131 (2011)                                    |
|     and references therein.                                                 |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE Cu_sv_GW 05Dec2013            
   VRHFIN =Cu: d10 p1                                                                               
   LEXCH  = PE                                                                                      
   EATOM  =  5382.7943 eV,  395.6242 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Cu_sv_GW 05Dec2013                                                              
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.400    partial core radius                                                         
   POMASS =   63.546; ZVAL   =   19.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)                               
   ENMAX  =  391.688; ENMIN  =  293.766 eV                                                          
   RCLOC  =    1.304    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  982.892                                                                                
   RMAX   =    1.950    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.025    radius for radial grids                                                     
   RDEPT  =    1.600    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -8850.2467   2.0000                                                             
     2  0  0.50     -1062.3498   2.0000                                                             
     2  1  1.50      -916.8226   6.0000                                                             
     3  0  0.50      -114.6929   2.0000                                                             
     4  0  0.50        -4.6097   1.0000                                                             
     3  1  1.50       -72.1325   6.0000                                                             
     3  1  1.50       -76.2144   0.0000                                                             
     3  2  2.50        -5.0394  10.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0   -114.6929173     23  1.330                                                                 
     0     -4.6097111     23  1.700                                                                 
     0    204.0873900     23  1.330                                                                 
     1    -72.1324964     23  1.650                                                                 
     1    -76.2143949     23  1.650                                                                 
     1    136.0582600     23  1.650                                                                 
     2     -5.0393943     23  1.900                                                                 
     2     27.2116520     23  1.900                                                                 
     2    136.0582600     23  1.900                                                                 
     3     27.2116520     23  1.900                                                                 
     3    136.0582600     23  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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=           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
  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=           2  read in
    real space projection operators read in
  non local Contribution for L=           3  read in
    real space projection operators read in
  non local Contribution for L=           3  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =          11
   number of lm-projection operators is LMMAX =          41
 
 POTCAR:    PAW_PBE Si_sv_GW 29Sep2009            
   VRHFIN =Si: s2p2                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =  2779.1055 eV,  204.2585 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Si_sv_GW 29Sep2009                                                              
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =   28.085; ZVAL   =   12.000    mass and valenz                                          
   RCORE  =    1.600    outmost cutoff radius                                                       
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)                               
   ENMAX  =  547.578; ENMIN  =  410.683 eV                                                          
   RCLOC  =    1.712    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   = 1153.827                                                                                
   RMAX   =    1.635    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.645    radius for radial grids                                                     
   RDEPT  =    1.500    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1785.8828   2.0000                                                             
     2  1  1.50       -95.5546   6.0000                                                             
     2  1  1.50       -97.9619   0.0000                                                             
     3  1  0.50        -4.0811   2.0000                                                             
     2  0  0.50      -139.4969   2.0000                                                             
     2  0  0.50      -141.5006   0.0000                                                             
     3  0  0.50       -10.8127   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
     4  3  2.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     1    -95.5545942     23  1.400                                                                 
     1    -97.9619472     23  1.400                                                                 
     1     -4.0811372     23  1.400                                                                 
     0   -139.4969013     23  1.100                                                                 
     0   -141.5005904     23  1.100                                                                 
     0    -10.8127223     23  1.400                                                                 
     2     -1.3605826     23  1.600                                                                 
     2     81.6349560     23  1.600                                                                 
     3     -1.3605826     23  1.600                                                                 
  local pseudopotential read in
  kinetic energy density of atom 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=           1  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
  non local Contribution for L=           0  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=           3  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           9
   number of lm-projection operators is LMMAX =          29
 
 POTCAR:    PAW_PBE Al_sv_GW 2Feb2008             
   VRHFIN =Al: s2p1                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =  2216.7599 eV,  162.9273 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Al_sv_GW 2Feb2008                                                               
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =   26.982; ZVAL   =   11.000    mass and valenz                                          
   RCORE  =    1.700    outmost cutoff radius                                                       
   RWIGS  =    2.000; RWIGS  =    1.058    wigner-seitz radius (au A)                               
   ENMAX  =  411.109; ENMIN  =  308.331 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  707.732                                                                                
   RMAX   =    1.734    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.730    radius for radial grids                                                     
   RDEPT  =    1.600    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1511.1048   2.0000                                                             
     2  0  0.50      -108.1629   2.0000                                                             
     2  0  0.50      -106.1254   0.0000                                                             
     3  0  0.50        -7.7528   2.0000                                                             
     2  1  1.50       -69.6402   6.0000                                                             
     2  1  1.50       -68.0291   0.0000                                                             
     3  1  1.50        -2.7121   1.0000                                                             
     3  2  2.50        -2.7212   0.0000                                                             
     4  3  2.50        -2.7212   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0   -108.1629450     23  1.300                                                                 
     0   -106.1254428     23  1.300                                                                 
     0     -7.7528455     23  1.700                                                                 
     1    -69.6401625     23  1.600                                                                 
     1    -68.0291300     23  1.600                                                                 
     1     -2.7120682     23  1.700                                                                 
     2     -5.4423304     23  1.700                                                                 
     2     81.6349560     23  1.700                                                                 
     3     13.6058260     23  1.700                                                                 
  local pseudopotential read in
  kinetic energy density of atom 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=           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
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           8
   number of lm-projection operators is LMMAX =          22
 
 POTCAR:    PAW_PBE P_GW 19Mar2012                
   VRHFIN =P : s2p3                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   176.0430 eV,   12.9388 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE P_GW 19Mar2012                                                                  
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.400    partial core radius                                                         
   POMASS =   30.974; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    2.000    outmost cutoff radius                                                       
   RWIGS  =    1.900; RWIGS  =    1.005    wigner-seitz radius (au A)                               
   ENMAX  =  255.040; ENMIN  =  191.280 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  499.732                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.047    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.059    radius for radial grids                                                     
   RDEPT  =    1.900    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    7 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -2084.0982   2.0000                                                             
     2  0  0.50      -173.9859   2.0000                                                             
     2  1  1.50      -124.4865   6.0000                                                             
     3  0  0.50       -13.9692   2.0000                                                             
     3  1  0.50        -5.5067   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.9691528     23  1.900                                                                 
     0    102.0436950     23  1.900                                                                 
     1     -5.5066939     23  1.900                                                                 
     1    102.0436950     23  1.900                                                                 
     2     -8.1634956     23  2.000                                                                 
     2     81.6349560     23  2.000                                                                 
     3     27.2116520     23  2.000                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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
  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
    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 O_GW 19Mar2012                
   VRHFIN =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O_GW 19Mar2012                                                                  
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.800    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.600    outmost cutoff radius                                                       
   RWIGS  =    1.600; RWIGS  =    0.847    wigner-seitz radius (au A)                               
   ENMAX  =  434.431; ENMIN  =  325.824 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   = 1139.609                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.629    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.652    radius for radial grids                                                     
   RDEPT  =    1.200    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    5 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -514.6923   2.0000                                                             
     2  0  0.50       -23.9615   2.0000                                                             
     2  1  0.50        -9.0305   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
     4  3  2.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615316     23  1.150                                                                 
     0    -25.3221142     23  1.150                                                                 
     0    244.9048680     23  1.300                                                                 
     1     -9.0304908     23  1.500                                                                 
     1     -6.9258396     23  1.500                                                                 
     1    122.4524340     23  1.500                                                                 
     2     13.6058260     23  1.500                                                                 
     2    190.4815640     23  1.600                                                                 
     3     54.4233040     23  1.400                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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=           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
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           8
   number of lm-projection operators is LMMAX =          22
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 12.50, 25.00] = [ 43.76,175.03] Ry 
 Optimized for a Real-space Cutoff    1.31 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    12.501     1.929    0.62E-05    0.29E-05    0.96E-07
   0     10    12.501    14.662    0.26E-04    0.92E-06    0.15E-06
   0     10    12.501     1.372    0.25E-04    0.44E-05    0.48E-06
   1      9    12.501    11.888    0.42E-04    0.13E-03    0.34E-06
   1      9    12.501    14.079    0.31E-04    0.12E-03    0.60E-06
   1      9    12.501     3.753    0.89E-04    0.17E-04    0.70E-06
   2      9    12.501    18.366    0.31E-03    0.36E-03    0.47E-06
   2      9    12.501     8.394    0.16E-03    0.24E-03    0.33E-06
   2      9    12.501     7.524    0.35E-03    0.39E-03    0.51E-06
   3      8    12.501     8.922    0.33E-03    0.18E-03    0.57E-06
   3      8    12.501     2.546    0.27E-03    0.18E-03    0.48E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 23.62
 optimisation between [QCUT,QGAM] = [ 12.52, 25.04] = [ 43.89,175.56] Ry 
 Optimized for a Real-space Cutoff    1.27 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   1      9    12.519    64.264    0.17E-03    0.13E-03    0.94E-06
   1      9    12.519    75.113    0.16E-03    0.13E-03    0.92E-06
   1      9    12.519    30.192    0.12E-03    0.12E-03    0.81E-06
   0     10    12.519    27.387    0.33E-03    0.36E-03    0.19E-05
   0     10    12.519    29.978    0.32E-03    0.35E-03    0.19E-05
   0     10    12.519     9.946    0.13E-03    0.14E-03    0.80E-06
   2      9    12.519     4.598    0.55E-04    0.21E-03    0.36E-06
   2      9    12.519     2.650    0.41E-04    0.17E-03    0.35E-06
   3      8    12.519     3.542    0.74E-04    0.11E-04    0.20E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 22.11
 optimisation between [QCUT,QGAM] = [ 12.38, 24.98] = [ 42.93,174.79] Ry 
 Optimized for a Real-space Cutoff    1.16 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    12.381   251.275    0.65E-04    0.33E-03    0.51E-06
   0      9    12.381   237.878    0.65E-04    0.33E-03    0.51E-06
   0      9    12.381    52.300    0.66E-04    0.34E-03    0.52E-06
   1      8    12.381    94.890    0.27E-03    0.74E-04    0.53E-06
   1      8    12.381    80.208    0.26E-03    0.68E-04    0.52E-06
   1      8    12.381    35.961    0.27E-03    0.12E-03    0.56E-06
   2      8    12.381     3.190    0.31E-03    0.83E-04    0.30E-06
   2      8    12.381     1.966    0.26E-03    0.12E-03    0.23E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 18.90
 optimisation between [QCUT,QGAM] = [ 12.47, 24.94] = [ 43.56,174.24] Ry 
 Optimized for a Real-space Cutoff    1.20 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    12.472     8.355    0.38E-04    0.60E-04    0.46E-07
   0      9    12.472     1.401    0.68E-04    0.14E-03    0.11E-06
   1      8    12.472     4.747    0.19E-03    0.15E-03    0.72E-07
   1      8    12.472     2.025    0.21E-03    0.18E-03    0.84E-07
   2      8    12.472     3.169    0.26E-03    0.41E-04    0.58E-07
   2      8    12.472     3.441    0.12E-03    0.48E-04    0.10E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 23.62
 optimisation between [QCUT,QGAM] = [ 12.52, 25.04] = [ 43.89,175.56] Ry 
 Optimized for a Real-space Cutoff    1.35 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    12.519   116.464    0.13E-03    0.15E-03    0.46E-05
   0     10    12.519   116.329    0.13E-03    0.15E-03    0.44E-05
   0     10    12.519     0.942    0.35E-04    0.90E-04    0.23E-05
   1     10    12.519   133.003    0.28E-03    0.77E-04    0.26E-05
   1     10    12.519   116.443    0.28E-03    0.76E-04    0.26E-05
   1     10    12.519     2.481    0.45E-03    0.95E-04    0.45E-05
   2      9    12.519     2.237    0.21E-04    0.33E-04    0.21E-06
   2      9    12.519     2.497    0.16E-03    0.12E-03    0.32E-06
  PAW_PBE Cu_sv_GW 05Dec2013            :
 energy of atom  1       EATOM=-5382.7943
 kinetic energy error for atom=    0.0624 (will be added to EATOM!!)
  PAW_PBE Si_sv_GW 29Sep2009            :
 energy of atom  2       EATOM=-2779.1055
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE Al_sv_GW 2Feb2008             :
 energy of atom  3       EATOM=-2216.7599
 kinetic energy error for atom=    0.0374 (will be added to EATOM!!)
  PAW_PBE P_GW 19Mar2012                :
 energy of atom  4       EATOM= -176.0430
 kinetic energy error for atom=    0.0006 (will be added to EATOM!!)
  PAW_PBE O_GW 19Mar2012                :
 energy of atom  5       EATOM= -432.3788
 kinetic energy error for atom=    0.0188 (will be added to EATOM!!)
 
 
 POSCAR: output of label_atoms.sh on [CONTCAR_SAP
  positions in direct lattice
  velocities in cartesian coordinates

 METAGGA = R2SCAN                                      LMAXTAU =  6    LMIXTAU =  F

 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 4.1, (05/19/21)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Conjugate-Gradient optimizer
 CHAIN: Read ICHAIN            0
 
 POSCAR: output of label_atoms.sh on [CONTCAR_SAP
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.502  0.334  0.688-
   2  0.117  0.445  0.544-  94 1.59  59 1.61  41 1.61  77 1.67
   3  1.000  0.237  0.094-  56 1.56  74 1.58  92 1.60  38 1.76
   4  0.548  0.659  0.562-  95 1.59  60 1.60  78 1.60  42 1.66
   5  0.450  0.330  0.439- 103 1.60  79 1.61  48 1.62  71 1.66
   6  0.332  0.886  0.768-  57 1.58  75 1.62  93 1.63  39 1.64
   7  0.883  0.558  0.222-  83 1.60  69 1.61 109 1.64  55 1.64
   8  0.668  0.121  0.220-  47 1.59  85 1.60 106 1.61  73 1.71
   9  0.990  0.762  0.906-  72 1.60 105 1.62  80 1.62  46 1.63
  10  0.195  0.979  0.900-  57 1.68  46 1.72  98 1.77  82 1.77
  11  0.760  0.749  0.894-  80 1.66  62 1.77  97 1.77  44 1.77
  12  0.999  0.778  0.125- 105 1.70  69 1.71  90 1.75  45 1.85
  13  0.234  0.240  0.103-  74 1.69  54 1.73 108 1.74  67 1.77
  14  0.003  0.227  0.879-  92 1.70  53 1.73  89 1.74  58 1.76
  15  0.887  0.347  0.228-  83 1.70  56 1.71  47 1.74  99 1.81
  16  0.455  0.123  0.205-  85 1.71  64 1.72  96 1.77  49 1.79
  17  0.322  0.437  0.781-  66 1.70  87 1.71  40 1.73 102 1.77
  18  0.675  0.102  0.437- 106 1.71  91 1.75  70 1.76  43 1.79
  19  0.341  0.895  0.546-  93 1.68  86 1.76  61 1.77  51 1.79
  20  0.677  0.576  0.229-  55 1.68  88 1.74  63 1.77 100 1.81
  21  0.556  0.895  0.783-  75 1.66 107 1.75  68 1.75  50 1.77
  22  0.121  0.673  0.764-  72 1.67  39 1.72  76 1.80 101 1.81
  23  0.884  0.541  0.449- 109 1.67  65 1.75  52 1.78  84 1.79
  24  0.102  0.438  0.770-  76 1.49  58 1.51  40 1.53  94 1.58
  25  0.461  0.118  0.438-  96 1.50  61 1.51  43 1.52  79 1.60
  26  0.674  0.555  0.456- 100 1.50  84 1.50  60 1.56  48 1.57
  27  0.112  0.665  0.536- 101 1.50  86 1.51  65 1.52  41 1.61
  28  0.446  0.348  0.218-  67 1.51  88 1.51  49 1.51 103 1.60
  29  0.542  0.660  0.791-  62 1.50  50 1.50  87 1.51  95 1.59
  30  0.901  0.332  0.452-  99 1.50  91 1.51  52 1.53  59 1.60
  31  0.222  0.010  0.125-  90 1.51  98 1.52  64 1.54  54 1.54
  32  0.334  0.446  0.547- 102 1.49  71 1.54  77 1.54  42 1.55
  33  0.563  0.884  0.552- 107 1.50  70 1.51  51 1.51  78 1.60
  34  0.235  0.220  0.881-  82 1.50 108 1.52  53 1.53  66 1.55
  35  0.769  0.788  0.115-  45 1.49  63 1.52  97 1.52  81 1.63
  36  0.782  0.991  0.876-  89 1.49  44 1.50  68 1.51 104 1.62
  37  0.794  0.017  0.094-  73 1.49  38 1.51  81 1.56 104 1.56
  38  0.919  0.088  0.093-  37 1.51   3 1.76
  39  0.264  0.748  0.756-   6 1.64  22 1.72
  40  0.210  0.454  0.815-  24 1.53  17 1.73
  41  0.138  0.565  0.503-   2 1.61  27 1.61
  42  0.425  0.566  0.518-  32 1.55   4 1.66
  43  0.573  0.139  0.478-  25 1.52  18 1.79
  44  0.789  0.885  0.854-  36 1.50  11 1.77
  45  0.889  0.819  0.123-  35 1.49  12 1.85
  46  0.053  0.900  0.904-   9 1.63  10 1.72
  47  0.745  0.253  0.235-   8 1.59  15 1.74
  48  0.577  0.429  0.458-  26 1.57   5 1.62
  49  0.474  0.260  0.178-  28 1.51  16 1.79
  50  0.537  0.764  0.824-  29 1.50  21 1.77
  51  0.449  0.859  0.519-  33 1.51  19 1.79
  52  0.877  0.420  0.503-  30 1.53  23 1.78
  53  0.121  0.212  0.870-  34 1.53  14 1.73
  54  0.208  0.114  0.153-  31 1.54  13 1.73
  55  0.769  0.545  0.173-   7 1.64  20 1.68
  56  0.948  0.273  0.179-   3 1.56  15 1.71
  57  0.266  0.928  0.837-   6 1.58  10 1.68
  58  0.008  0.320  0.788-  24 1.51  14 1.76
  59  0.005  0.337  0.507-  30 1.60   2 1.61
  60  0.637  0.622  0.527-  26 1.56   4 1.60
  61  0.366  0.006  0.467-  25 1.51  19 1.77
  62  0.645  0.657  0.823-  29 1.50  11 1.77
  63  0.691  0.706  0.189-  35 1.52  20 1.77
  64  0.321  0.019  0.182-  31 1.54  16 1.72
  65  0.017  0.653  0.474-  27 1.52  23 1.75
  66  0.318  0.314  0.814-  34 1.55  17 1.70
  67  0.346  0.345  0.171-  28 1.51  13 1.77
  68  0.687  0.996  0.826-  36 1.51  21 1.75
  69  0.975  0.689  0.219-   7 1.61  12 1.71
  70  0.657  0.987  0.506-  33 1.51  18 1.76
  71  0.361  0.359  0.498-  32 1.54   5 1.66
  72  0.041  0.714  0.826-   9 1.60  22 1.67
  73  0.731  0.067  0.144-  37 1.49   8 1.71
  74  0.122  0.261  0.115-   3 1.58  13 1.69
  75  0.454  0.925  0.812-   6 1.62  21 1.66
  76  0.076  0.529  0.799-  24 1.49  22 1.80
  77  0.223  0.428  0.504-  32 1.54   2 1.67
  78  0.578  0.779  0.516-  33 1.60   4 1.60
  79  0.436  0.214  0.483-  25 1.60   5 1.61
  80  0.860  0.714  0.880-   9 1.62  11 1.66
  81  0.760  0.901  0.143-  37 1.56  35 1.63
  82  0.232  0.112  0.848-  34 1.50  10 1.77
  83  0.922  0.473  0.176-   7 1.60  15 1.70
  84  0.775  0.560  0.502-  26 1.50  23 1.79
  85  0.554  0.090  0.166-   8 1.60  16 1.71
  86  0.217  0.773  0.513-  27 1.51  19 1.76
  87  0.440  0.553  0.821-  29 1.51  17 1.71
  88  0.541  0.468  0.216-  28 1.51  20 1.74
  89  0.890  0.094  0.855-  36 1.49  14 1.74
  90  0.118  0.905  0.154-  31 1.51  12 1.75
  91  0.807  0.213  0.468-  30 1.51  18 1.75
  92  0.982  0.271  0.989-   3 1.60  14 1.70
  93  0.349  0.940  0.661-   6 1.63  19 1.68
  94  0.125  0.445  0.658-  24 1.58   2 1.59
  95  0.542  0.657  0.676-  29 1.59   4 1.59
  96  0.468  0.137  0.332-  25 1.50  16 1.77
  97  0.719  0.753  0.015-  35 1.52  11 1.77
  98  0.248  0.013  0.018-  31 1.52  10 1.77
  99  0.937  0.362  0.350-  30 1.50  15 1.81
 100  0.685  0.602  0.358-  26 1.50  20 1.81
 101  0.079  0.647  0.640-  27 1.50  22 1.81
 102  0.327  0.434  0.653-  32 1.49  17 1.77
 103  0.414  0.320  0.329-   5 1.60  28 1.60
 104  0.749  0.988  0.988-  37 1.56  36 1.62
 105  0.002  0.725  0.013-   9 1.62  12 1.70
 106  0.654  0.057  0.320-   8 1.61  18 1.71
 107  0.576  0.887  0.659-  33 1.50  21 1.75
 108  0.277  0.254  0.983-  34 1.52  13 1.74
 109  0.847  0.519  0.333-   7 1.64  23 1.67
 
  LATTYP: Found a triclinic cell.
 ALAT       =    13.4806395369
 B/A-ratio  =     1.0272133461
 C/A-ratio  =     1.0304980810
 COS(alpha) =     0.0067658115
 COS(beta)  =     0.0183450667
 COS(gamma) =     0.4959795792
  
  Lattice vectors:
  
 A1 = (  -6.6773291747,  11.7101398675,  -0.1163688099)
 A2 = (   7.0433797136,  11.9223414723,  -0.0404247924)
 A3 = (  -0.0803356193,   0.1095256937, -13.8911091061)


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 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The static configuration has the point symmetry C_1 .


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 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


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 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The overall configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    2251.3943

  direct lattice vectors                    reciprocal lattice vectors
    13.720708888  0.212201605  0.075944018     0.072245933  0.041194987 -0.000093010
    -6.677329175 11.710139868 -0.116368810    -0.001312979  0.084654101  0.000675056
     0.080335619 -0.109525694 13.891109106    -0.000405975  0.000483949  0.071994656

  length of vectors
    13.722559871 13.480639537 13.891773173     0.083165561  0.084666974  0.071997427

  position of ions in fractional coordinates (direct lattice)
     0.502319388  0.333577618  0.688292315
     0.117252717  0.444936462  0.543710836
     0.999941561  0.236742726  0.094381200
     0.548131084  0.659297747  0.561755444
     0.450155597  0.329933036  0.439245914
     0.332498931  0.886029043  0.767929544
     0.882761781  0.558068327  0.221642817
     0.667988725  0.120791962  0.219820484
     0.989678322  0.762375471  0.906167432
     0.194729884  0.979110544  0.899810737
     0.760177451  0.749162912  0.894372850
     0.998751635  0.777729567  0.124579289
     0.233737492  0.240415392  0.103254741
     0.002724284  0.227355513  0.878959908
     0.886707567  0.346838471  0.227711729
     0.454719016  0.122908504  0.205171842
     0.322139632  0.437278924  0.780664153
     0.675394571  0.102387890  0.436866568
     0.341138219  0.894531897  0.546396389
     0.677410563  0.576270688  0.229425255
     0.556045602  0.895416737  0.783144593
     0.121037635  0.672888472  0.764381160
     0.883808219  0.540988038  0.448849063
     0.101780982  0.437962681  0.769853799
     0.461406462  0.118299618  0.438135274
     0.674002667  0.554699644  0.456499677
     0.112463441  0.665101698  0.535859271
     0.445845917  0.348459209  0.217813765
     0.541982147  0.659861771  0.790581864
     0.900623007  0.332070955  0.452196479
     0.221659366  0.010057824  0.124586022
     0.333874284  0.446076040  0.546591011
     0.563158750  0.883920717  0.551688127
     0.234833698  0.219568783  0.880822221
     0.768588289  0.787647144  0.114786110
     0.781969723  0.990878592  0.875924048
     0.793809936  0.016501242  0.093925056
     0.918872323  0.088269745  0.093474123
     0.263750463  0.747919682  0.756258727
     0.209540042  0.454091188  0.814877838
     0.138099631  0.564623125  0.503002711
     0.425423968  0.566069974  0.517712140
     0.572686046  0.139010937  0.478220062
     0.788530890  0.884652410  0.853975370
     0.888513877  0.818902353  0.122879916
     0.052507497  0.900174312  0.903563228
     0.745245719  0.253021920  0.235011516
     0.576882337  0.429103811  0.457864015
     0.474164826  0.260231329  0.177618670
     0.536591521  0.763879065  0.824096720
     0.448821906  0.859489492  0.518541670
     0.877116919  0.419830861  0.503478326
     0.120590978  0.211948880  0.869602817
     0.208016191  0.113596743  0.153065918
     0.768887185  0.544998921  0.173250479
     0.948057294  0.273474794  0.179113095
     0.266366719  0.927627463  0.836543156
     0.007986706  0.319580946  0.788043744
     0.004863345  0.336979401  0.506634181
     0.637464374  0.621589565  0.527497382
     0.365817203  0.005707465  0.467037895
     0.644902617  0.657370618  0.822904899
     0.691313344  0.706033395  0.189302680
     0.320780047  0.018694338  0.181629610
     0.016705962  0.652518591  0.473767648
     0.317696744  0.314189248  0.814160123
     0.345811490  0.345131484  0.171145041
     0.687246554  0.995703240  0.826403839
     0.974944840  0.689358519  0.219318934
     0.657141119  0.986877466  0.506440229
     0.361100135  0.359168380  0.497789466
     0.041076197  0.713705105  0.826040481
     0.730936939  0.067477100  0.143500191
     0.122369076  0.261009651  0.114805685
     0.454423848  0.924634216  0.812012574
     0.075831959  0.529491664  0.798946687
     0.223481635  0.427932240  0.503644743
     0.578084911  0.778850630  0.515513907
     0.436365485  0.213897609  0.483099770
     0.859579636  0.713728163  0.880238314
     0.760188329  0.901377862  0.142547245
     0.232403711  0.111943461  0.847885536
     0.922176237  0.473318916  0.175545627
     0.774539378  0.559829726  0.502459599
     0.554495220  0.090414984  0.166217817
     0.217278120  0.773171608  0.512594502
     0.439988737  0.553449402  0.821426551
     0.540937402  0.467847127  0.216253804
     0.889873408  0.094109406  0.854939808
     0.117571075  0.904869998  0.154431325
     0.806910419  0.213057759  0.467975074
     0.981831719  0.270913611  0.989151176
     0.348798447  0.939960633  0.660898847
     0.125075625  0.445338245  0.657983217
     0.541521905  0.657392192  0.676293947
     0.467804007  0.137240107  0.331707687
     0.718928346  0.753012068  0.014819117
     0.248320007  0.013495133  0.017940249
     0.936946811  0.362401163  0.350053862
     0.684937842  0.601905303  0.357835412
     0.078645357  0.647449861  0.639811231
     0.327204207  0.434445491  0.652981909
     0.414177228  0.320363699  0.328977147
     0.749476774  0.988110676  0.988366864
     0.002045975  0.724810436  0.013175920
     0.653598931  0.056561002  0.319774454
     0.575977989  0.886930961  0.659172901
     0.277478610  0.254118542  0.983491410
     0.846666814  0.518654514  0.332955464

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108
               109         109

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

 
 
 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.072245933  0.041194987 -0.000093010     1.000000000  0.000000000 -0.000000000
    -0.001312979  0.084654101  0.000675056    -0.000000000  1.000000000  0.000000000
    -0.000405975  0.000483949  0.071994656     0.000000000 -0.000000000  1.000000000

  Length of vectors
     0.083165561  0.084666974  0.071997427

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    520
   number of dos      NEDOS =    301   number of ions     NIONS =    109
   non local maximal  LDIM  =     11   non local SUM 2l+1 LMDIM =     41
   total plane-waves  NPLWV = 592704
   max r-space proj   IRMAX =   2738   max aug-charges    IRDMAX=   9906
   dimension x,y,z NGX =    84 NGY =   84 NGZ =   84
   dimension x,y,z NGXF=   168 NGYF=  168 NGZF=  168
   support grid    NGXF=   168 NGYF=  168 NGZF=  168
   ions per type =               1   8  14  14  72
   NGX,Y,Z   is equivalent  to a cutoff of  10.18, 10.36, 10.05 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.35, 20.72, 20.10 a.u.

 SYSTEM =  template_dft_relaxation                 
 POSCAR =  output of label_atoms.sh on [CONTCAR_SAP

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    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  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  600.0 eV  44.10 Ry    6.64 a.u.  27.41 26.92 27.75*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  = 1153.8 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL=  5     # of ELM steps 
   EDIFF  = 0.1E-06   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     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050  -0.00050
   ROPT   =   -0.00050
 Ionic relaxation
   EDIFFG = -.3E-01   stopping-criterion for IOM
   NSW    =     15    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     15    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    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 = 0.13E+47 mass=  -0.430E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  63.55 28.09 26.98 30.97 16.00
  Ionic Valenz
   ZVAL   =  19.00 12.00 11.00  5.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     771.0000    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;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    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 =  0.48E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.01     timestep for ELM

  volume/ion in A,a.u.               =      20.65       139.39
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.145361  2.164419 17.848831  1.311852
  Thomas-Fermi vector in A             =   2.282050
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    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
   LIBXC   =     F    Libxc                    
   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

 vdW DFT:
   LUSE_VDW   =     T    switch on vdW DFT
   IVDW_NL    =     2    kernel type
   LSPIN_VDW  =     F    use spin-polarized vdW DFT
   Zab_VDW    =-.8491    correlation parameter
   PARAM1     =0.1234
   PARAM2     =1.0000
   PARAM3     =0.0000
   -- rVV10 --
   BPARAM     =11.9500
   CPARAM     = 0.0093

 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
   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
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 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
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before 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          134
 real space projection scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      600.00
  volume of cell :     2251.39
      direct lattice vectors                 reciprocal lattice vectors
    13.720708888  0.212201605  0.075944018     0.072245933  0.041194987 -0.000093010
    -6.677329175 11.710139868 -0.116368810    -0.001312979  0.084654101  0.000675056
     0.080335619 -0.109525694 13.891109106    -0.000405975  0.000483949  0.071994656

  length of vectors
    13.722559871 13.480639537 13.891773173     0.083165561  0.084666974  0.071997427


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2252.16
      direct lattice vectors                 reciprocal lattice vectors
    13.718472162  0.221699265  0.079162666     0.072230260  0.041137405 -0.000112935
    -6.668050584 11.707637676 -0.116828277    -0.001371685  0.084639751  0.000667685
     0.083387833 -0.108266423 13.895802583    -0.000423019  0.000477250  0.071970434

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.50231939  0.33357762  0.68829232
   0.11725272  0.44493646  0.54371084
   0.99994156  0.23674273  0.09438120
   0.54813108  0.65929775  0.56175544
   0.45015560  0.32993304  0.43924591
   0.33249893  0.88602904  0.76792954
   0.88276178  0.55806833  0.22164282
   0.66798872  0.12079196  0.21982048
   0.98967832  0.76237547  0.90616743
   0.19472988  0.97911054  0.89981074
   0.76017745  0.74916291  0.89437285
   0.99875164  0.77772957  0.12457929
   0.23373749  0.24041539  0.10325474
   0.00272428  0.22735551  0.87895991
   0.88670757  0.34683847  0.22771173
   0.45471902  0.12290850  0.20517184
   0.32213963  0.43727892  0.78066415
   0.67539457  0.10238789  0.43686657
   0.34113822  0.89453190  0.54639639
   0.67741056  0.57627069  0.22942526
   0.55604560  0.89541674  0.78314459
   0.12103764  0.67288847  0.76438116
   0.88380822  0.54098804  0.44884906
   0.10178098  0.43796268  0.76985380
   0.46140646  0.11829962  0.43813527
   0.67400267  0.55469964  0.45649968
   0.11246344  0.66510170  0.53585927
   0.44584592  0.34845921  0.21781376
   0.54198215  0.65986177  0.79058186
   0.90062301  0.33207095  0.45219648
   0.22165937  0.01005782  0.12458602
   0.33387428  0.44607604  0.54659101
   0.56315875  0.88392072  0.55168813
   0.23483370  0.21956878  0.88082222
   0.76858829  0.78764714  0.11478611
   0.78196972  0.99087859  0.87592405
   0.79380994  0.01650124  0.09392506
   0.91887232  0.08826974  0.09347412
   0.26375046  0.74791968  0.75625873
   0.20954004  0.45409119  0.81487784
   0.13809963  0.56462313  0.50300271
   0.42542397  0.56606997  0.51771214
   0.57268605  0.13901094  0.47822006
   0.78853089  0.88465241  0.85397537
   0.88851388  0.81890235  0.12287992
   0.05250750  0.90017431  0.90356323
   0.74524572  0.25302192  0.23501152
   0.57688234  0.42910381  0.45786402
   0.47416483  0.26023133  0.17761867
   0.53659152  0.76387906  0.82409672
   0.44882191  0.85948949  0.51854167
   0.87711692  0.41983086  0.50347833
   0.12059098  0.21194888  0.86960282
   0.20801619  0.11359674  0.15306592
   0.76888718  0.54499892  0.17325048
   0.94805729  0.27347479  0.17911309
   0.26636672  0.92762746  0.83654316
   0.00798671  0.31958095  0.78804374
   0.00486335  0.33697940  0.50663418
   0.63746437  0.62158956  0.52749738
   0.36581720  0.00570747  0.46703790
   0.64490262  0.65737062  0.82290490
   0.69131334  0.70603340  0.18930268
   0.32078005  0.01869434  0.18162961
   0.01670596  0.65251859  0.47376765
   0.31769674  0.31418925  0.81416012
   0.34581149  0.34513148  0.17114504
   0.68724655  0.99570324  0.82640384
   0.97494484  0.68935852  0.21931893
   0.65714112  0.98687747  0.50644023
   0.36110014  0.35916838  0.49778947
   0.04107620  0.71370511  0.82604048
   0.73093694  0.06747710  0.14350019
   0.12236908  0.26100965  0.11480568
   0.45442385  0.92463422  0.81201257
   0.07583196  0.52949166  0.79894669
   0.22348164  0.42793224  0.50364474
   0.57808491  0.77885063  0.51551391
   0.43636548  0.21389761  0.48309977
   0.85957964  0.71372816  0.88023831
   0.76018833  0.90137786  0.14254725
   0.23240371  0.11194346  0.84788554
   0.92217624  0.47331892  0.17554563
   0.77453938  0.55982973  0.50245960
   0.55449522  0.09041498  0.16621782
   0.21727812  0.77317161  0.51259450
   0.43998874  0.55344940  0.82142655
   0.54093740  0.46784713  0.21625380
   0.88987341  0.09410941  0.85493981
   0.11757107  0.90487000  0.15443133
   0.80691042  0.21305776  0.46797507
   0.98183172  0.27091361  0.98915118
   0.34879845  0.93996063  0.66089885
   0.12507562  0.44533824  0.65798322
   0.54152191  0.65739219  0.67629395
   0.46780401  0.13724011  0.33170769
   0.71892835  0.75301207  0.01481912
   0.24832001  0.01349513  0.01794025
   0.93694681  0.36240116  0.35005386
   0.68493784  0.60190530  0.35783541
   0.07864536  0.64744986  0.63981123
   0.32720421  0.43444549  0.65298191
   0.41417723  0.32036370  0.32897715
   0.74947677  0.98811068  0.98836686
   0.00204598  0.72481044  0.01317592
   0.65359893  0.05656100  0.31977445
   0.57597799  0.88693096  0.65917290
   0.27747861  0.25411854  0.98349141
   0.84666681  0.51865451  0.33295546
 
 position of ions in cartesian coordinates  (Angst):
   4.72006492  3.93744785  9.56047377
  -1.31851748  5.17559911  7.50987446
  12.14668012  2.97414248  1.35944965
   3.16352792  7.77525647  7.76831174
   4.00866950  3.91097703  6.09740563
  -1.29249445 10.36197281 10.58953825
   8.40351731  6.69810605  3.08096328
   8.37637055  1.53216306  3.09022365
   8.56125370  9.03828611 12.57411409
  -3.79372450 11.40829101 12.40021976
   5.49961613  8.83615656 12.39438258
   8.52043227  9.30561408  1.71589025
   1.61000640  2.85358830  1.42409698
  -1.41013670  2.56667426 12.18347779
   9.86859512  4.22474749  3.19014743
   5.43484931  1.51329629  2.87029492
   1.56284393  5.10345313 10.81786988
   8.61831060  1.29444820  6.10793859
  -1.24853065 10.48763926  7.51186365
   5.46503508  6.86683001  3.17135660
   1.71326193 10.51767455 10.81677674
  -2.77096863  7.82158313 10.54899094
   8.55017864  6.47343061  6.23917712
  -1.46606708  5.06588356 10.65088758
   5.57609612  1.43522920  6.10745957
   5.58055545  6.58863641  6.32792355
  -2.85497625  7.75360847  7.37482344
   3.80804339  4.15125909  3.01898432
   3.09377689  7.75549408 10.94643190
  10.17616651  4.03018384  6.31126485
   2.98417292  0.15116962  1.74630131
   1.64630604  5.23459571  7.56620179
   1.86902789 10.40991439  7.60346770
   1.82671316  2.52454059 12.22788083
   5.29541833  9.37398187  1.56121849
   4.18312429 11.67332595 12.11163508
  10.78899635  0.35139238  1.36308809
  12.02568281  1.21839942  1.35797025
  -1.31450808  8.73138259 10.43826824
  -0.09161470  5.27268600 11.28262821
  -1.83494060  6.58602901  6.93204886
   2.09887359  6.66233144  7.15803133
   6.96785484  1.69698503  6.67032260
   4.98069209 10.43319873 11.81960329
   6.73283131  9.76454665  1.67912094
  -5.21773180 10.45334588 12.45073080
   8.55466872  3.09532461  3.29172371
   5.08675000  5.09713313  6.35411546
   4.78249640  3.12850999  2.47304749
   2.32794841  8.96873651 11.39947667
   0.46071782 10.10318926  7.13718648
   9.27176429  5.04725990  7.01162892
   0.30920134  2.41229678 12.06424154
   2.10790340  1.35761047  2.12883383
   6.92445822  6.52619731  2.40161281
  11.19632608  3.38398989  2.52825489
  -2.47212950 10.82754781 11.53279431
  -1.96105593  3.65772133 10.91021892
  -2.14269307  3.89161847  6.99886614
   4.63828180  7.35639719  7.30360166
   5.01868051  0.09330956  6.51479182
   4.52514963  7.74462202 11.40354079
   4.78609950  8.39371410  2.59996504
   4.29109273  0.26709024  2.54522262
  -4.08980337  7.59273927  6.50649400
   2.32648556  3.65744434 11.29715243
   2.45397130  4.09617492  2.36349421
   2.84726128 11.71514657 11.41598935
   8.79147971  8.25534848  3.04040464
   2.46742149 11.64045134  6.97008065
   2.59625456  4.22801725  6.90047519
  -4.13568891  8.27583039 11.39468492
   9.58993432  0.92955531  2.04103487
  -0.05463390  3.06985226  1.57369811
   0.12616384 10.83508923 11.20666745
  -2.43093803  6.12900792 11.04239827
   0.24934264  5.00340751  6.96335820
   2.77250687  9.18665835  7.11432810
   4.59778916  2.54445653  6.71903996
   7.09895855  8.44385208 12.20971070
   4.42297769 10.70096143  1.93297882
   2.50937573  1.26732477 11.78269344
   9.50650805  5.71909123  2.45347767
   6.92942737  6.66501065  6.97339602
   7.01769010  1.15823176  2.34053894
  -2.14033190  9.04391217  7.04703407
   2.40738334  6.48436891 11.37953611
   4.31544823  5.56965773  2.99064333
  11.64997662  1.19722900 11.93269131
  -4.41655001 10.60418881  2.04885257
   9.68632123  2.61490855  6.53717955
  11.74191191  3.27244507 13.78344526
  -1.43757089 11.00870067  9.09772505
  -1.20468433  5.16944831  9.09779193
   3.09477085  7.73899477  9.35909840
   5.52885317  1.67003910  4.62734412
   4.83728760  8.96881132  0.17282516
   3.31845632  0.20875889  0.26649796
  10.46382437  4.40425003  4.89161970
   5.40745982  7.15454802  4.95270468
  -3.19276617  7.52834134  8.81831729
   1.64099583  5.08533243  9.04493624
   3.57005989  3.80336135  4.56403138
   3.76481345 11.62170283 13.67144495
  -4.81066714  8.48662265  0.09883819
   8.61585351  0.76600847  4.48507683
   2.03345140 10.43611269  9.09717367
   2.18937947  2.92692750 13.65328784
   8.18039015  6.21671378  4.62906475
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   75079

 maximum and minimum number of plane-waves per node :      1879     1870

 maximum number of plane-waves:     75079
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   26   IZMAX=   27
   IXMIN=  -27   IYMIN=  -26   IZMIN=  -27


 real space projection operators:
  total allocation   :      44645.89 KBytes
  max/ min on nodes  :       1763.98        979.48


 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    55548. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7161. kBytes
   fftplans  :       1592. kBytes
   grid      :       6477. kBytes
   one-center:        484. kBytes
   wavefun   :       9834. kBytes
 
     INWAV:  cpu time      3.0079: real time      3.0154
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 53   NGZ = 55
  (NGX  =168   NGY  =168   NGZ  =168)
  gives a total of 160325 points

 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for non-local projection operator          404
 Maximum index for augmentation-charges          350 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.135
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0033: real time      0.0034


--------------------------------------- Ionic step        1  -------------------------------------------




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


    POTLOK:  cpu time      0.5091: real time      0.5111
    SETDIJ:  cpu time      1.7847: real time      1.7891
    TRIAL :  cpu time      3.8230: real time      3.8352
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      6.1254: real time      6.1445

 eigenvalue-minimisations  :  3930
 total energy-change (2. order) :-0.1002750E+04  (-0.1472065E-02)
 number of electron     770.9999823 magnetization       1.0000000
 augmentation part      164.1372366 magnetization      -0.0681653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72018650
  Ewald energy   TEWEN  =     -6899.88386829
  -Hartree energ DENC   =    -62847.81564419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72993925
  PAW double counting   =     84652.22109877   -92085.22376322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.77486438
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75007396 eV

  energy without entropy =    -1002.75007396  energy(sigma->0) =    -1002.75007396


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




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


    TRIAL :  cpu time      3.1328: real time      3.1402
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1340: real time      3.1417

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.2303872E-03  (-0.2303868E-03)
 number of electron     770.9999823 magnetization       1.0000000
 augmentation part      164.1372366 magnetization      -0.0681653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72018650
  Ewald energy   TEWEN  =     -6899.88386829
  -Hartree energ DENC   =    -62847.81564419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72993925
  PAW double counting   =     84652.22109877   -92085.22376322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.77509477
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75030435 eV

  energy without entropy =    -1002.75030435  energy(sigma->0) =    -1002.75030435


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




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


    TRIAL :  cpu time      3.8593: real time      3.8684
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.8604: real time      3.8697

 eigenvalue-minimisations  :  4120
 total energy-change (2. order) :-0.4280986E-04  (-0.4281010E-04)
 number of electron     770.9999823 magnetization       1.0000000
 augmentation part      164.1372366 magnetization      -0.0681653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72018650
  Ewald energy   TEWEN  =     -6899.88386829
  -Hartree energ DENC   =    -62847.81564419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72993925
  PAW double counting   =     84652.22109877   -92085.22376322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.77513758
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75034716 eV

  energy without entropy =    -1002.75034716  energy(sigma->0) =    -1002.75034716


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




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


    TRIAL :  cpu time      3.3556: real time      3.3635
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.3566: real time      3.3648

 eigenvalue-minimisations  :  3460
 total energy-change (2. order) :-0.1322078E-04  (-0.1322194E-04)
 number of electron     770.9999823 magnetization       1.0000000
 augmentation part      164.1372366 magnetization      -0.0681653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72018650
  Ewald energy   TEWEN  =     -6899.88386829
  -Hartree energ DENC   =    -62847.81564419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72993925
  PAW double counting   =     84652.22109877   -92085.22376322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.77515080
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75036038 eV

  energy without entropy =    -1002.75036038  energy(sigma->0) =    -1002.75036038


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




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


    TRIAL :  cpu time      2.8116: real time      2.8197
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1887: real time      0.1906
    --------------------------------------------
      LOOP:  cpu time      3.0018: real time      3.0117

 eigenvalue-minimisations  :  2620
 total energy-change (2. order) :-0.2871238E-05  (-0.2870269E-05)
 number of electron     770.9999823 magnetization       1.0000000
 augmentation part      164.1486566 magnetization      -0.0682097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72018650
  Ewald energy   TEWEN  =     -6899.88386829
  -Hartree energ DENC   =    -62847.81564419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72993925
  PAW double counting   =     84652.22109877   -92085.22376322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.77515367
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75036325 eV

  energy without entropy =    -1002.75036325  energy(sigma->0) =    -1002.75036325


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




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


    POTLOK:  cpu time      0.4950: real time      0.4963
    SETDIJ:  cpu time      1.7847: real time      1.7902
    TRIAL :  cpu time      2.0971: real time      2.1036
    CORREC:  cpu time      3.2832: real time      3.2916
    CHARGE:  cpu time      0.1716: real time      0.1720
    --------------------------------------------
      LOOP:  cpu time      7.8327: real time      7.8551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1398667E-03  (-0.4487130E-05)
 number of electron     770.9999823 magnetization       1.0000000
 augmentation part      164.1488213 magnetization      -0.0681997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72018650
  Ewald energy   TEWEN  =     -6899.88386829
  -Hartree energ DENC   =    -62847.71080795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73264980
  PAW double counting   =     84651.07490686   -92084.54388951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.41652212
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75050311 eV

  energy without entropy =    -1002.75050311  energy(sigma->0) =    -1002.75050311


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




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


    POTLOK:  cpu time      0.4211: real time      0.4221
    SETDIJ:  cpu time      1.8586: real time      1.8630
    TRIAL :  cpu time      2.1098: real time      2.1150
    CORREC:  cpu time      3.3154: real time      3.3235
    CHARGE:  cpu time      0.1716: real time      0.1720
    --------------------------------------------
      LOOP:  cpu time      7.8779: real time      7.8971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3064459E-05  (-0.6643729E-06)
 number of electron     770.9999823 magnetization       1.0000000
 augmentation part      164.1488152 magnetization      -0.0681969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72018650
  Ewald energy   TEWEN  =     -6899.88386829
  -Hartree energ DENC   =    -62847.77929959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73526803
  PAW double counting   =     84651.16347700   -92084.65746671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.32564472
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75050618 eV

  energy without entropy =    -1002.75050618  energy(sigma->0) =    -1002.75050618


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




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


    POTLOK:  cpu time      0.4191: real time      0.4201
    SETDIJ:  cpu time      1.8681: real time      1.8725
    TRIAL :  cpu time      2.0480: real time      2.0531
    CORREC:  cpu time      3.2878: real time      3.2959
    CHARGE:  cpu time      0.1723: real time      0.1727
    --------------------------------------------
      LOOP:  cpu time      7.7965: real time      7.8155

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1416629E-06  (-0.2639622E-06)
 number of electron     770.9999823 magnetization       1.0000000
 augmentation part      164.1487945 magnetization      -0.0681956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72018650
  Ewald energy   TEWEN  =     -6899.88386829
  -Hartree energ DENC   =    -62847.79715928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73592974
  PAW double counting   =     84651.18836318   -92084.68640404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.30439545
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75050604 eV

  energy without entropy =    -1002.75050604  energy(sigma->0) =    -1002.75050604


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




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


    POTLOK:  cpu time      0.4216: real time      0.4226
    SETDIJ:  cpu time      1.8481: real time      1.8524
    TRIAL :  cpu time      2.0948: real time      2.1000
    CORREC:  cpu time      3.4046: real time      3.4129
    CHARGE:  cpu time      0.1710: real time      0.1714
    --------------------------------------------
      LOOP:  cpu time      7.9411: real time      7.9607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2626330E-06  (-0.1440938E-06)
 number of electron     770.9999823 magnetization       1.0000000
 augmentation part      164.1487732 magnetization      -0.0681947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72018650
  Ewald energy   TEWEN  =     -6899.88386829
  -Hartree energ DENC   =    -62847.80569575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73623776
  PAW double counting   =     84651.20097265   -92084.70005085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.29512941
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75050577 eV

  energy without entropy =    -1002.75050577  energy(sigma->0) =    -1002.75050577


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




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


    POTLOK:  cpu time      0.4197: real time      0.4207
    SETDIJ:  cpu time      1.8384: real time      1.8427
    TRIAL :  cpu time      2.1210: real time      2.1263
    CORREC:  cpu time      3.2947: real time      3.3028
    CHARGE:  cpu time      0.1712: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time      7.8460: real time      7.8654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2342131E-06  (-0.9196666E-07)
 number of electron     770.9999823 magnetization       1.0000000
 augmentation part      164.1487539 magnetization      -0.0681941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72018650
  Ewald energy   TEWEN  =     -6899.88386829
  -Hartree energ DENC   =    -62847.81072804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73641493
  PAW double counting   =     84651.20879711   -92084.70802937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.29011998
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75050554 eV

  energy without entropy =    -1002.75050554  energy(sigma->0) =    -1002.75050554


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




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


    POTLOK:  cpu time      0.4339: real time      0.4350
    SETDIJ:  cpu time      1.8464: real time      1.8508
    TRIAL :  cpu time      2.0829: real time      2.0881
    CORREC:  cpu time      3.2713: real time      3.2792
    CHARGE:  cpu time      0.1714: real time      0.1718
    --------------------------------------------
      LOOP:  cpu time      7.8071: real time      7.8261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1960871E-06  (-0.6429132E-07)
 number of electron     770.9999823 magnetization       1.0000000
 augmentation part      164.1487369 magnetization      -0.0681937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72018650
  Ewald energy   TEWEN  =     -6899.88386829
  -Hartree energ DENC   =    -62847.81403544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73652867
  PAW double counting   =     84651.21418684   -92084.71325035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.28709488
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75050534 eV

  energy without entropy =    -1002.75050534  energy(sigma->0) =    -1002.75050534


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




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


    POTLOK:  cpu time      0.4208: real time      0.4217
    SETDIJ:  cpu time      1.8712: real time      1.8756
    TRIAL :  cpu time      2.0340: real time      2.0390
    CORREC:  cpu time      3.2538: real time      3.2618
    CHARGE:  cpu time      0.1739: real time      0.1743
    --------------------------------------------
      LOOP:  cpu time      7.7545: real time      7.7737

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1636508E-06  (-0.4763937E-07)
 number of electron     770.9999823 magnetization       1.0000000
 augmentation part      164.1487222 magnetization      -0.0681934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72018650
  Ewald energy   TEWEN  =     -6899.88386829
  -Hartree energ DENC   =    -62847.81635905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73660677
  PAW double counting   =     84651.21814314   -92084.71691492
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.28514094
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75050518 eV

  energy without entropy =    -1002.75050518  energy(sigma->0) =    -1002.75050518


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




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


    POTLOK:  cpu time      0.4551: real time      0.4561
    SETDIJ:  cpu time      1.8494: real time      1.8538
    TRIAL :  cpu time      2.0617: real time      2.0669
    CORREC:  cpu time      3.3610: real time      3.3702
    CHARGE:  cpu time      0.1729: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time      7.9010: real time      7.9214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1377339E-06  (-0.3674858E-07)
 number of electron     770.9999823 magnetization       1.0000000
 augmentation part      164.1487094 magnetization      -0.0681932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72018650
  Ewald energy   TEWEN  =     -6899.88386829
  -Hartree energ DENC   =    -62847.81806650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73666292
  PAW double counting   =     84651.22117330   -92084.71961368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.28382089
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75050504 eV

  energy without entropy =    -1002.75050504  energy(sigma->0) =    -1002.75050504


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




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


    POTLOK:  cpu time      0.4426: real time      0.4436
    SETDIJ:  cpu time      1.8508: real time      1.8552
    TRIAL :  cpu time      2.0534: real time      2.0585
    CORREC:  cpu time      3.2457: real time      3.2537
    CHARGE:  cpu time      0.1689: real time      0.1693
    --------------------------------------------
      LOOP:  cpu time      7.7628: real time      7.7817

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1169101E-06  (-0.2916143E-07)
 number of electron     770.9999823 magnetization       1.0000000
 augmentation part      164.1486983 magnetization      -0.0681930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72018650
  Ewald energy   TEWEN  =     -6899.88386829
  -Hartree energ DENC   =    -62847.81936296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73670464
  PAW double counting   =     84651.22356662   -92084.72167340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.28289964
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75050493 eV

  energy without entropy =    -1002.75050493  energy(sigma->0) =    -1002.75050493


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




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


    POTLOK:  cpu time      0.4856: real time      0.4868
    SETDIJ:  cpu time      1.9066: real time      1.9111
    TRIAL :  cpu time      2.0223: real time      2.0274
    CORREC:  cpu time      3.2453: real time      3.2533
    CHARGE:  cpu time      0.1692: real time      0.1696
    --------------------------------------------
      LOOP:  cpu time      7.8303: real time      7.8497

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1002627E-06  (-0.2364700E-07)
 number of electron     770.9999823 magnetization       1.0000000
 augmentation part      164.1486887 magnetization      -0.0681928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72018650
  Ewald energy   TEWEN  =     -6899.88386829
  -Hartree energ DENC   =    -62847.82037147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73673643
  PAW double counting   =     84651.22550002   -92084.72328837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.28224125
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75050483 eV

  energy without entropy =    -1002.75050483  energy(sigma->0) =    -1002.75050483


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




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


    POTLOK:  cpu time      0.4237: real time      0.4247
    SETDIJ:  cpu time      1.8557: real time      1.8601
    TRIAL :  cpu time      2.0315: real time      2.0366
    CORREC:  cpu time      3.2880: real time      3.2961
    EDDIAG:  cpu time      0.5431: real time      0.5446
    CHARGE:  cpu time      0.1720: real time      0.1724
    --------------------------------------------
      LOOP:  cpu time      8.3150: real time      8.3358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8670031E-07  (-0.1949250E-07)
 number of electron     770.9999823 magnetization       1.0000000
 augmentation part      164.1486803 magnetization      -0.0681927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72018650
  Ewald energy   TEWEN  =     -6899.88386829
  -Hartree energ DENC   =    -62847.82117144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73676113
  PAW double counting   =     84651.22709035   -92084.72458290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.28176170
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75050474 eV

  energy without entropy =    -1002.75050474  energy(sigma->0) =    -1002.75050474


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


  average scaling for gradient   0.4930


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.3093       2 -54.7702       3 -51.7598       4 -55.1563       5 -55.1543
       6 -50.6765       7 -50.6250       8 -52.0206       9 -50.2572      10-103.6628
      11-105.1282      12-103.9418      13-104.8319      14-105.3334      15-103.9101
      16-105.2302      17-106.2271      18-105.7345      19-105.4316      20-105.4624
      21-105.2382      22-104.2792      23-105.4156      24 -85.3006      25 -85.4589
      26 -86.3156      27 -85.2229      28 -85.3454      29 -85.6356      30 -85.2546
      31 -83.8161      32 -87.1975      33 -85.5443      34 -84.4159      35 -85.2485
      36 -85.4587      37 -86.2166      38-125.9865      39-122.8906      40-125.5953
      41-126.5034      42-127.7385      43-125.5209      44-125.3778      45-124.9410
      46-122.3220      47-123.3228      48-127.3106      49-125.3118      50-125.5733
      51-125.5375      52-125.3435      53-124.8852      54-124.2517      55-123.0321
      56-123.2370      57-122.5219      58-125.3523      59-126.5239      60-127.3055
      61-125.4330      62-125.4624      63-125.2727      64-124.2778      65-125.2525
      66-125.1029      67-125.1421      68-125.3491      69-122.5497      70-125.5361
      71-127.7167      72-122.4874      73-126.1779      74-123.5815      75-123.0363
      76-124.9673      77-127.5567      78-126.8237      79-126.7413      80-122.7833
      81-126.9071      82-124.2847      83-122.5440      84-125.9065      85-123.5821
      86-125.3821      87-125.7984      88-125.4764      89-125.4957      90-124.0108
      91-125.5452      92-123.6676      93-123.1072      94-126.7341      95-127.0593
      96-125.4020      97-125.3328      98-123.9638      99-124.9217     100-125.9749
     101-124.9886     102-126.8300     103-126.6803     104-127.0472     105-122.2474
     106-123.8227     107-125.5861     108-124.7061     109-123.2733
 
 
 
 E-fermi :   0.3959     XC(G=0):  -6.8032     alpha+bet : -6.2464

 Fermi energy:         0.3958604959

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1144      1.00000
      2    -141.1067      1.00000
      3    -140.7179      1.00000
      4    -137.9555      1.00000
      5    -137.6840      1.00000
      6    -136.6088      1.00000
      7    -136.5529      1.00000
      8    -136.1880      1.00000
      9    -113.5463      1.00000
     10    -107.0512      1.00000
     11    -106.5590      1.00000
     12    -106.2877      1.00000
     13    -106.2562      1.00000
     14    -106.2378      1.00000
     15    -106.1582      1.00000
     16    -106.0576      1.00000
     17    -106.0511      1.00000
     18    -105.9499      1.00000
     19    -105.6553      1.00000
     20    -105.1013      1.00000
     21    -104.7676      1.00000
     22    -104.7329      1.00000
     23    -104.4836      1.00000
     24     -95.3641      1.00000
     25     -95.3494      1.00000
     26     -95.3334      1.00000
     27     -95.3276      1.00000
     28     -95.3054      1.00000
     29     -95.3013      1.00000
     30     -94.9663      1.00000
     31     -94.9342      1.00000
     32     -94.9140      1.00000
     33     -92.2496      1.00000
     34     -92.1385      1.00000
     35     -92.1236      1.00000
     36     -91.9816      1.00000
     37     -91.8634      1.00000
     38     -91.8503      1.00000
     39     -90.8312      1.00000
     40     -90.8245      1.00000
     41     -90.8128      1.00000
     42     -90.7990      1.00000
     43     -90.7658      1.00000
     44     -90.7367      1.00000
     45     -90.4137      1.00000
     46     -90.4056      1.00000
     47     -90.3914      1.00000
     48     -69.5238      1.00000
     49     -69.4628      1.00000
     50     -69.4465      1.00000
     51     -66.8230      1.00000
     52     -66.7701      1.00000
     53     -66.7444      1.00000
     54     -66.3105      1.00000
     55     -66.2978      1.00000
     56     -66.2531      1.00000
     57     -66.0631      1.00000
     58     -66.0164      1.00000
     59     -66.0162      1.00000
     60     -65.9939      1.00000
     61     -65.9932      1.00000
     62     -65.9780      1.00000
     63     -65.9652      1.00000
     64     -65.9410      1.00000
     65     -65.9251      1.00000
     66     -65.9080      1.00000
     67     -65.8985      1.00000
     68     -65.8523      1.00000
     69     -65.8312      1.00000
     70     -65.8230      1.00000
     71     -65.8074      1.00000
     72     -65.7788      1.00000
     73     -65.7293      1.00000
     74     -65.7280      1.00000
     75     -65.7170      1.00000
     76     -65.6910      1.00000
     77     -65.6249      1.00000
     78     -65.4051      1.00000
     79     -65.3879      1.00000
     80     -65.3571      1.00000
     81     -64.8820      1.00000
     82     -64.8446      1.00000
     83     -64.7610      1.00000
     84     -64.5449      1.00000
     85     -64.5083      1.00000
     86     -64.4989      1.00000
     87     -64.4597      1.00000
     88     -64.4404      1.00000
     89     -64.4140      1.00000
     90     -64.2503      1.00000
     91     -64.2210      1.00000
     92     -64.1657      1.00000
     93     -26.5820      1.00000
     94     -25.8576      1.00000
     95     -25.7807      1.00000
     96     -25.2611      1.00000
     97     -25.0825      1.00000
     98     -25.0075      1.00000
     99     -24.9417      1.00000
    100     -24.7805      1.00000
    101     -24.7089      1.00000
    102     -24.6838      1.00000
    103     -24.5116      1.00000
    104     -24.4842      1.00000
    105     -24.3640      1.00000
    106     -24.1257      1.00000
    107     -23.9203      1.00000
    108     -23.8359      1.00000
    109     -23.7327      1.00000
    110     -23.3685      1.00000
    111     -23.1792      1.00000
    112     -23.1561      1.00000
    113     -23.0975      1.00000
    114     -23.0765      1.00000
    115     -23.0153      1.00000
    116     -22.9675      1.00000
    117     -22.9435      1.00000
    118     -22.9190      1.00000
    119     -22.7786      1.00000
    120     -22.7370      1.00000
    121     -22.6963      1.00000
    122     -22.6105      1.00000
    123     -22.4539      1.00000
    124     -22.3407      1.00000
    125     -22.2662      1.00000
    126     -22.2035      1.00000
    127     -22.1785      1.00000
    128     -22.1301      1.00000
    129     -22.0868      1.00000
    130     -22.0578      1.00000
    131     -22.0369      1.00000
    132     -22.0294      1.00000
    133     -22.0118      1.00000
    134     -21.9452      1.00000
    135     -21.9080      1.00000
    136     -21.8893      1.00000
    137     -21.8634      1.00000
    138     -21.7468      1.00000
    139     -21.7062      1.00000
    140     -21.6887      1.00000
    141     -21.5235      1.00000
    142     -21.3355      1.00000
    143     -21.1576      1.00000
    144     -20.8207      1.00000
    145     -20.7555      1.00000
    146     -20.7158      1.00000
    147     -20.6090      1.00000
    148     -20.5972      1.00000
    149     -20.3603      1.00000
    150     -20.2880      1.00000
    151     -19.9077      1.00000
    152     -19.8627      1.00000
    153     -19.8320      1.00000
    154     -19.7181      1.00000
    155     -19.4744      1.00000
    156     -19.2673      1.00000
    157     -19.2145      1.00000
    158     -19.0898      1.00000
    159     -18.9560      1.00000
    160     -18.8442      1.00000
    161     -18.7922      1.00000
    162     -18.7532      1.00000
    163     -18.5485      1.00000
    164     -18.3623      1.00000
    165     -15.0383      1.00000
    166     -14.3113      1.00000
    167     -14.0417      1.00000
    168     -13.7726      1.00000
    169     -13.3017      1.00000
    170     -12.7836      1.00000
    171     -12.7454      1.00000
    172     -12.5546      1.00000
    173     -12.3059      1.00000
    174     -12.2064      1.00000
    175     -12.0557      1.00000
    176     -11.8831      1.00000
    177     -11.5803      1.00000
    178     -11.5793      1.00000
    179     -11.4172      1.00000
    180     -11.2591      1.00000
    181     -10.9384      1.00000
    182     -10.7579      1.00000
    183     -10.6348      1.00000
    184     -10.5649      1.00000
    185     -10.4090      1.00000
    186     -10.3876      1.00000
    187     -10.2532      1.00000
    188     -10.1560      1.00000
    189     -10.0505      1.00000
    190     -10.0191      1.00000
    191      -9.9184      1.00000
    192      -9.7855      1.00000
    193      -9.7105      1.00000
    194      -9.6121      1.00000
    195      -9.4933      1.00000
    196      -9.4200      1.00000
    197      -9.2959      1.00000
    198      -9.2518      1.00000
    199      -9.2046      1.00000
    200      -9.0671      1.00000
    201      -8.9895      1.00000
    202      -8.9459      1.00000
    203      -8.9275      1.00000
    204      -8.8637      1.00000
    205      -8.8349      1.00000
    206      -8.8004      1.00000
    207      -8.7752      1.00000
    208      -8.7467      1.00000
    209      -8.6314      1.00000
    210      -8.5744      1.00000
    211      -8.5187      1.00000
    212      -8.4764      1.00000
    213      -8.4610      1.00000
    214      -8.3403      1.00000
    215      -8.2721      1.00000
    216      -8.2021      1.00000
    217      -8.0532      1.00000
    218      -8.0227      1.00000
    219      -7.9269      1.00000
    220      -7.8484      1.00000
    221      -7.7958      1.00000
    222      -7.6894      1.00000
    223      -7.6458      1.00000
    224      -7.6059      1.00000
    225      -7.5912      1.00000
    226      -7.5430      1.00000
    227      -7.4852      1.00000
    228      -7.4700      1.00000
    229      -7.4249      1.00000
    230      -7.3693      1.00000
    231      -7.3397      1.00000
    232      -7.2865      1.00000
    233      -7.2671      1.00000
    234      -7.2332      1.00000
    235      -7.0819      1.00000
    236      -7.0170      1.00000
    237      -6.9354      1.00000
    238      -6.8177      1.00000
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    240      -6.7732      1.00000
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    250      -6.3164      1.00000
    251      -6.2263      1.00000
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    255      -6.0853      1.00000
    256      -6.0790      1.00000
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    263      -5.8719      1.00000
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    276      -5.5397      1.00000
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    290      -5.2238      1.00000
    291      -5.2025      1.00000
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    293      -5.1283      1.00000
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    300      -4.8677      1.00000
    301      -4.7995      1.00000
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    303      -4.7618      1.00000
    304      -4.6910      1.00000
    305      -4.6512      1.00000
    306      -4.6049      1.00000
    307      -4.5665      1.00000
    308      -4.4887      1.00000
    309      -4.4611      1.00000
    310      -4.4502      1.00000
    311      -4.4269      1.00000
    312      -4.3798      1.00000
    313      -4.3459      1.00000
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    315      -4.2859      1.00000
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    317      -4.2397      1.00000
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    496       8.9709      0.00000
    497       9.0279      0.00000
    498       9.0464      0.00000
    499       9.1064      0.00000
    500       9.1450      0.00000
    501       9.1614      0.00000
    502       9.1793      0.00000
    503       9.2009      0.00000
    504       9.2615      0.00000
    505       9.2855      0.00000
    506       9.3314      0.00000
    507       9.3648      0.00000
    508       9.3996      0.00000
    509       9.4411      0.00000
    510       9.4713      0.00000
    511       9.5457      0.00000
    512       9.5671      0.00000
    513       9.5843      0.00000
    514       9.6234      0.00000
    515       9.6414      0.00000
    516       9.6760      0.00000
    517       9.7100      0.00000
    518       9.7659      0.00000
    519       9.7972      0.00000
    520       9.8568      0.00000
 Fermi energy:         0.3958604959

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1142      1.00000
      2    -141.1067      1.00000
      3    -140.7181      1.00000
      4    -137.9555      1.00000
      5    -137.6840      1.00000
      6    -136.6089      1.00000
      7    -136.5530      1.00000
      8    -136.1880      1.00000
      9    -113.6215      1.00000
     10    -107.0512      1.00000
     11    -106.5590      1.00000
     12    -106.2877      1.00000
     13    -106.2562      1.00000
     14    -106.2378      1.00000
     15    -106.1582      1.00000
     16    -106.0576      1.00000
     17    -106.0511      1.00000
     18    -105.9499      1.00000
     19    -105.6553      1.00000
     20    -105.1013      1.00000
     21    -104.7676      1.00000
     22    -104.7329      1.00000
     23    -104.4836      1.00000
     24     -95.3643      1.00000
     25     -95.3494      1.00000
     26     -95.3337      1.00000
     27     -95.3276      1.00000
     28     -95.3056      1.00000
     29     -95.3013      1.00000
     30     -94.9662      1.00000
     31     -94.9341      1.00000
     32     -94.9140      1.00000
     33     -92.2496      1.00000
     34     -92.1385      1.00000
     35     -92.1236      1.00000
     36     -91.9816      1.00000
     37     -91.8634      1.00000
     38     -91.8503      1.00000
     39     -90.8312      1.00000
     40     -90.8245      1.00000
     41     -90.8128      1.00000
     42     -90.7990      1.00000
     43     -90.7658      1.00000
     44     -90.7367      1.00000
     45     -90.4137      1.00000
     46     -90.4056      1.00000
     47     -90.3914      1.00000
     48     -69.5410      1.00000
     49     -69.5306      1.00000
     50     -69.5199      1.00000
     51     -66.8230      1.00000
     52     -66.7700      1.00000
     53     -66.7444      1.00000
     54     -66.3105      1.00000
     55     -66.2978      1.00000
     56     -66.2531      1.00000
     57     -66.0631      1.00000
     58     -66.0164      1.00000
     59     -66.0162      1.00000
     60     -65.9939      1.00000
     61     -65.9932      1.00000
     62     -65.9780      1.00000
     63     -65.9652      1.00000
     64     -65.9410      1.00000
     65     -65.9251      1.00000
     66     -65.9080      1.00000
     67     -65.8985      1.00000
     68     -65.8522      1.00000
     69     -65.8311      1.00000
     70     -65.8229      1.00000
     71     -65.8073      1.00000
     72     -65.7788      1.00000
     73     -65.7293      1.00000
     74     -65.7279      1.00000
     75     -65.7170      1.00000
     76     -65.6910      1.00000
     77     -65.6248      1.00000
     78     -65.4051      1.00000
     79     -65.3878      1.00000
     80     -65.3571      1.00000
     81     -64.8820      1.00000
     82     -64.8446      1.00000
     83     -64.7610      1.00000
     84     -64.5449      1.00000
     85     -64.5083      1.00000
     86     -64.4989      1.00000
     87     -64.4597      1.00000
     88     -64.4404      1.00000
     89     -64.4140      1.00000
     90     -64.2503      1.00000
     91     -64.2210      1.00000
     92     -64.1657      1.00000
     93     -26.5773      1.00000
     94     -25.8576      1.00000
     95     -25.7760      1.00000
     96     -25.2585      1.00000
     97     -25.0805      1.00000
     98     -25.0037      1.00000
     99     -24.9408      1.00000
    100     -24.7804      1.00000
    101     -24.7086      1.00000
    102     -24.6813      1.00000
    103     -24.5115      1.00000
    104     -24.4800      1.00000
    105     -24.3605      1.00000
    106     -24.1256      1.00000
    107     -23.9119      1.00000
    108     -23.8282      1.00000
    109     -23.7236      1.00000
    110     -23.3649      1.00000
    111     -23.1781      1.00000
    112     -23.1544      1.00000
    113     -23.0972      1.00000
    114     -23.0761      1.00000
    115     -23.0124      1.00000
    116     -22.9629      1.00000
    117     -22.9432      1.00000
    118     -22.9189      1.00000
    119     -22.7762      1.00000
    120     -22.7362      1.00000
    121     -22.6954      1.00000
    122     -22.6105      1.00000
    123     -22.4516      1.00000
    124     -22.3396      1.00000
    125     -22.2661      1.00000
    126     -22.2029      1.00000
    127     -22.1781      1.00000
    128     -22.1296      1.00000
    129     -22.0867      1.00000
    130     -22.0574      1.00000
    131     -22.0366      1.00000
    132     -22.0291      1.00000
    133     -22.0114      1.00000
    134     -21.9451      1.00000
    135     -21.9080      1.00000
    136     -21.8893      1.00000
    137     -21.8631      1.00000
    138     -21.7468      1.00000
    139     -21.7062      1.00000
    140     -21.6887      1.00000
    141     -21.5094      1.00000
    142     -21.3338      1.00000
    143     -21.1568      1.00000
    144     -20.8206      1.00000
    145     -20.7554      1.00000
    146     -20.7158      1.00000
    147     -20.6089      1.00000
    148     -20.5971      1.00000
    149     -20.3602      1.00000
    150     -20.2878      1.00000
    151     -19.9076      1.00000
    152     -19.8627      1.00000
    153     -19.8320      1.00000
    154     -19.7181      1.00000
    155     -19.4744      1.00000
    156     -19.2672      1.00000
    157     -19.2142      1.00000
    158     -19.0896      1.00000
    159     -18.9560      1.00000
    160     -18.8443      1.00000
    161     -18.7922      1.00000
    162     -18.7532      1.00000
    163     -18.5485      1.00000
    164     -18.3623      1.00000
    165     -15.0347      1.00000
    166     -14.3113      1.00000
    167     -14.0392      1.00000
    168     -13.7689      1.00000
    169     -13.2997      1.00000
    170     -12.7817      1.00000
    171     -12.7452      1.00000
    172     -12.5529      1.00000
    173     -12.3031      1.00000
    174     -12.2049      1.00000
    175     -12.0555      1.00000
    176     -11.8798      1.00000
    177     -11.5757      1.00000
    178     -11.5744      1.00000
    179     -11.4161      1.00000
    180     -11.2575      1.00000
    181     -10.9332      1.00000
    182     -10.7570      1.00000
    183     -10.6333      1.00000
    184     -10.5630      1.00000
    185     -10.4077      1.00000
    186     -10.3866      1.00000
    187     -10.2525      1.00000
    188     -10.1547      1.00000
    189     -10.0489      1.00000
    190     -10.0184      1.00000
    191      -9.9173      1.00000
    192      -9.7837      1.00000
    193      -9.7093      1.00000
    194      -9.6112      1.00000
    195      -9.4924      1.00000
    196      -9.4195      1.00000
    197      -9.2947      1.00000
    198      -9.2502      1.00000
    199      -9.2039      1.00000
    200      -9.0661      1.00000
    201      -8.9884      1.00000
    202      -8.9448      1.00000
    203      -8.9267      1.00000
    204      -8.8629      1.00000
    205      -8.8333      1.00000
    206      -8.7979      1.00000
    207      -8.7740      1.00000
    208      -8.7463      1.00000
    209      -8.6304      1.00000
    210      -8.5718      1.00000
    211      -8.5178      1.00000
    212      -8.4759      1.00000
    213      -8.4599      1.00000
    214      -8.3394      1.00000
    215      -8.2705      1.00000
    216      -8.1997      1.00000
    217      -8.0492      1.00000
    218      -8.0164      1.00000
    219      -7.9258      1.00000
    220      -7.8477      1.00000
    221      -7.7946      1.00000
    222      -7.6875      1.00000
    223      -7.6338      1.00000
    224      -7.6041      1.00000
    225      -7.5855      1.00000
    226      -7.5402      1.00000
    227      -7.4822      1.00000
    228      -7.4639      1.00000
    229      -7.4204      1.00000
    230      -7.3688      1.00000
    231      -7.3359      1.00000
    232      -7.2800      1.00000
    233      -7.2669      1.00000
    234      -7.2325      1.00000
    235      -7.0772      1.00000
    236      -7.0138      1.00000
    237      -6.9335      1.00000
    238      -6.8161      1.00000
    239      -6.7917      1.00000
    240      -6.7692      1.00000
    241      -6.6810      1.00000
    242      -6.6019      1.00000
    243      -6.5711      1.00000
    244      -6.5446      1.00000
    245      -6.4868      1.00000
    246      -6.4605      1.00000
    247      -6.4039      1.00000
    248      -6.3542      1.00000
    249      -6.3279      1.00000
    250      -6.3137      1.00000
    251      -6.2246      1.00000
    252      -6.1786      1.00000
    253      -6.1663      1.00000
    254      -6.1324      1.00000
    255      -6.0823      1.00000
    256      -6.0781      1.00000
    257      -6.0287      1.00000
    258      -6.0062      1.00000
    259      -5.9712      1.00000
    260      -5.9528      1.00000
    261      -5.9266      1.00000
    262      -5.9133      1.00000
    263      -5.8703      1.00000
    264      -5.8517      1.00000
    265      -5.8113      1.00000
    266      -5.7953      1.00000
    267      -5.7700      1.00000
    268      -5.7478      1.00000
    269      -5.7196      1.00000
    270      -5.7126      1.00000
    271      -5.6777      1.00000
    272      -5.6397      1.00000
    273      -5.6173      1.00000
    274      -5.6009      1.00000
    275      -5.5497      1.00000
    276      -5.5317      1.00000
    277      -5.5071      1.00000
    278      -5.4963      1.00000
    279      -5.4911      1.00000
    280      -5.4412      1.00000
    281      -5.4120      1.00000
    282      -5.3942      1.00000
    283      -5.3873      1.00000
    284      -5.3545      1.00000
    285      -5.3261      1.00000
    286      -5.3245      1.00000
    287      -5.3033      1.00000
    288      -5.2892      1.00000
    289      -5.2856      1.00000
    290      -5.2225      1.00000
    291      -5.2011      1.00000
    292      -5.1794      1.00000
    293      -5.1273      1.00000
    294      -5.0881      1.00000
    295      -5.0760      1.00000
    296      -5.0257      1.00000
    297      -5.0132      1.00000
    298      -4.9493      1.00000
    299      -4.9219      1.00000
    300      -4.8657      1.00000
    301      -4.7975      1.00000
    302      -4.7869      1.00000
    303      -4.7576      1.00000
    304      -4.6898      1.00000
    305      -4.6487      1.00000
    306      -4.6043      1.00000
    307      -4.5652      1.00000
    308      -4.4867      1.00000
    309      -4.4596      1.00000
    310      -4.4478      1.00000
    311      -4.4255      1.00000
    312      -4.3789      1.00000
    313      -4.3443      1.00000
    314      -4.3087      1.00000
    315      -4.2849      1.00000
    316      -4.2650      1.00000
    317      -4.2392      1.00000
    318      -4.2077      1.00000
    319      -4.1841      1.00000
    320      -4.1329      1.00000
    321      -4.0865      1.00000
    322      -4.0641      1.00000
    323      -4.0366      1.00000
    324      -4.0114      1.00000
    325      -3.9827      1.00000
    326      -3.9499      1.00000
    327      -3.9118      1.00000
    328      -3.8866      1.00000
    329      -3.8769      1.00000
    330      -3.8320      1.00000
    331      -3.8248      1.00000
    332      -3.7810      1.00000
    333      -3.7677      1.00000
    334      -3.7533      1.00000
    335      -3.7081      1.00000
    336      -3.6781      1.00000
    337      -3.6496      1.00000
    338      -3.6318      1.00000
    339      -3.6041      1.00000
    340      -3.5978      1.00000
    341      -3.5465      1.00000
    342      -3.5051      1.00000
    343      -3.4519      1.00000
    344      -3.4321      1.00000
    345      -3.3747      1.00000
    346      -3.3261      1.00000
    347      -3.2639      1.00000
    348      -3.2203      1.00000
    349      -3.1846      1.00000
    350      -3.1384      1.00000
    351      -3.1235      1.00000
    352      -3.0604      1.00000
    353      -3.0251      1.00000
    354      -2.9710      1.00000
    355      -2.8860      1.00000
    356      -2.8622      1.00000
    357      -2.8323      1.00000
    358      -2.7481      1.00000
    359      -2.7433      1.00000
    360      -2.7270      1.00000
    361      -2.6753      1.00000
    362      -2.6293      1.00000
    363      -2.5403      1.00000
    364      -2.4738      1.00000
    365      -2.4529      1.00000
    366      -2.4148      1.00000
    367      -2.3645      1.00000
    368      -2.2996      1.00000
    369      -2.2732      1.00000
    370      -2.1302      1.00000
    371      -2.0872      1.00000
    372      -1.8477      1.00000
    373      -1.7732      1.00000
    374      -1.7322      1.00000
    375      -1.5995      1.00000
    376      -1.5470      1.00000
    377      -1.4707      1.00000
    378      -1.4209      1.00000
    379      -1.2608      1.00000
    380      -0.9921      1.00000
    381      -0.1415      1.00000
    382      -0.1262      1.00000
    383      -0.1097      1.00000
    384      -0.0658      1.00000
    385      -0.0486      1.00000
    386       1.3380      0.00000
    387       3.3038      0.00000
    388       4.1754      0.00000
    389       4.1999      0.00000
    390       4.3761      0.00000
    391       4.5188      0.00000
    392       4.7497      0.00000
    393       4.9365      0.00000
    394       4.9917      0.00000
    395       5.0499      0.00000
    396       5.1106      0.00000
    397       5.1850      0.00000
    398       5.2896      0.00000
    399       5.3516      0.00000
    400       5.3971      0.00000
    401       5.5635      0.00000
    402       5.6092      0.00000
    403       5.6356      0.00000
    404       5.6586      0.00000
    405       5.7418      0.00000
    406       5.8229      0.00000
    407       5.8473      0.00000
    408       5.9529      0.00000
    409       6.0110      0.00000
    410       6.0377      0.00000
    411       6.0669      0.00000
    412       6.1409      0.00000
    413       6.1864      0.00000
    414       6.1920      0.00000
    415       6.2232      0.00000
    416       6.2957      0.00000
    417       6.3152      0.00000
    418       6.3724      0.00000
    419       6.4206      0.00000
    420       6.4454      0.00000
    421       6.5041      0.00000
    422       6.5358      0.00000
    423       6.5656      0.00000
    424       6.6224      0.00000
    425       6.6746      0.00000
    426       6.7161      0.00000
    427       6.7587      0.00000
    428       6.8307      0.00000
    429       6.8756      0.00000
    430       6.9105      0.00000
    431       7.0021      0.00000
    432       7.0038      0.00000
    433       7.0362      0.00000
    434       7.0619      0.00000
    435       7.0865      0.00000
    436       7.1458      0.00000
    437       7.1858      0.00000
    438       7.2345      0.00000
    439       7.2853      0.00000
    440       7.3070      0.00000
    441       7.3521      0.00000
    442       7.3548      0.00000
    443       7.3911      0.00000
    444       7.4057      0.00000
    445       7.4474      0.00000
    446       7.4882      0.00000
    447       7.5411      0.00000
    448       7.5451      0.00000
    449       7.5717      0.00000
    450       7.6088      0.00000
    451       7.6279      0.00000
    452       7.6501      0.00000
    453       7.6694      0.00000
    454       7.7251      0.00000
    455       7.7386      0.00000
    456       7.7695      0.00000
    457       7.8448      0.00000
    458       7.8476      0.00000
    459       7.8579      0.00000
    460       7.8776      0.00000
    461       7.9162      0.00000
    462       7.9252      0.00000
    463       7.9322      0.00000
    464       8.0099      0.00000
    465       8.0606      0.00000
    466       8.0901      0.00000
    467       8.1149      0.00000
    468       8.1252      0.00000
    469       8.1714      0.00000
    470       8.2142      0.00000
    471       8.2384      0.00000
    472       8.2577      0.00000
    473       8.2878      0.00000
    474       8.3359      0.00000
    475       8.3722      0.00000
    476       8.3764      0.00000
    477       8.4108      0.00000
    478       8.4369      0.00000
    479       8.4640      0.00000
    480       8.4871      0.00000
    481       8.5271      0.00000
    482       8.5438      0.00000
    483       8.5760      0.00000
    484       8.6335      0.00000
    485       8.6664      0.00000
    486       8.6814      0.00000
    487       8.6973      0.00000
    488       8.7505      0.00000
    489       8.7902      0.00000
    490       8.8202      0.00000
    491       8.8385      0.00000
    492       8.8527      0.00000
    493       8.9152      0.00000
    494       8.9647      0.00000
    495       8.9763      0.00000
    496       8.9775      0.00000
    497       9.0323      0.00000
    498       9.0583      0.00000
    499       9.1137      0.00000
    500       9.1499      0.00000
    501       9.1732      0.00000
    502       9.1957      0.00000
    503       9.2100      0.00000
    504       9.2677      0.00000
    505       9.3008      0.00000
    506       9.3425      0.00000
    507       9.3769      0.00000
    508       9.4075      0.00000
    509       9.4489      0.00000
    510       9.4868      0.00000
    511       9.5663      0.00000
    512       9.5818      0.00000
    513       9.6003      0.00000
    514       9.6318      0.00000
    515       9.6461      0.00000
    516       9.6809      0.00000
    517       9.7351      0.00000
    518       9.7773      0.00000
    519       9.8215      0.00000
    520       9.8704      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
-80.079  15.954 -16.272   0.021  -0.000   0.016   0.019  -0.001
 15.954   3.731  -6.565  -0.006   0.003  -0.002  -0.006   0.003
-16.272  -6.565  15.471   0.009  -0.004   0.004   0.001   0.002
  0.021  -0.006   0.009 -72.952   0.018   0.032 -63.612   0.015
 -0.000   0.003  -0.004   0.018 -72.957  -0.029   0.015 -63.616
  0.016  -0.002   0.004   0.032  -0.029 -72.942   0.027  -0.024
  0.019  -0.006   0.001 -63.612   0.015   0.027 -55.521   0.012
 -0.001   0.003   0.002   0.015 -63.616  -0.024   0.012 -55.525
  0.014  -0.002   0.004   0.027  -0.024 -63.604   0.022  -0.020
  0.029   0.005  -0.038   8.814   0.014   0.021   5.212   0.013
 -0.018  -0.007   0.038   0.014   8.817  -0.019   0.013   5.215
  0.007  -0.003   0.006   0.021  -0.019   8.829   0.017  -0.015
  0.035  -0.009   0.020   0.011  -0.000   0.021   0.010   0.000
  0.019  -0.006   0.010  -0.006   0.022  -0.000  -0.005   0.018
 -0.006   0.001  -0.003  -0.013  -0.006  -0.006  -0.011  -0.005
 -0.031   0.008  -0.020  -0.000   0.011  -0.006   0.000   0.010
  0.005  -0.003   0.009  -0.023  -0.000   0.011  -0.020   0.000
 -0.031   0.009  -0.010  -0.006   0.001  -0.019  -0.006   0.001
 -0.020   0.004  -0.002   0.006  -0.021   0.001   0.007  -0.020
  0.005  -0.001   0.003   0.010   0.008   0.004   0.010   0.009
  0.027  -0.008   0.011   0.001  -0.009   0.010   0.001  -0.007
 -0.006   0.003  -0.003   0.020   0.002  -0.010   0.019   0.001
  0.027  -0.005   0.007   0.001  -0.001   0.018  -0.001  -0.001
  0.021   0.000   0.001  -0.009   0.021  -0.001  -0.009   0.019
 -0.003   0.001  -0.001  -0.009  -0.012  -0.002  -0.008  -0.012
 -0.023   0.006  -0.007  -0.001   0.005  -0.016  -0.001   0.004
  0.008  -0.001   0.000  -0.018  -0.003   0.008  -0.016  -0.003
 -0.000  -0.000   0.000  -0.001   0.000   0.001  -0.001   0.000
  0.001   0.000  -0.001  -0.001   0.001   0.000  -0.001   0.001
 -0.001  -0.000   0.002  -0.001  -0.001  -0.000  -0.001  -0.001
 -0.000  -0.000   0.001  -0.000  -0.000   0.001  -0.000  -0.000
 -0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000
  0.001   0.000  -0.004   0.001  -0.001  -0.000   0.001  -0.001
 -0.001  -0.000   0.004  -0.001   0.000  -0.001  -0.000   0.000
  0.001   0.000   0.000   0.001  -0.002  -0.010   0.001  -0.002
 -0.001  -0.001   0.000   0.009  -0.010  -0.006   0.008  -0.008
  0.001   0.002  -0.000   0.002  -0.003   0.002   0.002  -0.002
  0.000   0.001  -0.000   0.005   0.002  -0.006   0.004   0.002
 -0.000   0.000  -0.000   0.002   0.009   0.003   0.002   0.008
 -0.002  -0.003   0.001   0.002   0.001   0.007   0.001   0.001
  0.002   0.003  -0.001   0.011  -0.001   0.000   0.009  -0.001
 pseudopotential strength for first ion, spin component:           2
-80.026  15.956 -16.309   0.016   0.004   0.014   0.014   0.004
 15.956   3.761  -6.468  -0.004   0.001  -0.001  -0.004   0.001
-16.309  -6.468  15.989  -0.005   0.008   0.001  -0.004   0.006
  0.016  -0.004  -0.005 -72.993   0.002   0.006 -63.653   0.003
  0.004   0.001   0.008   0.002 -73.002  -0.004   0.003 -63.660
  0.014  -0.001   0.001   0.006  -0.004 -72.999   0.007  -0.005
  0.014  -0.004  -0.004 -63.653   0.003   0.007 -55.555   0.003
  0.004   0.001   0.006   0.003 -63.660  -0.005   0.003 -55.561
  0.012  -0.000   0.002   0.007  -0.005 -63.656   0.008  -0.006
  0.015   0.003   0.001   8.728  -0.006  -0.022   5.152  -0.006
 -0.005  -0.005   0.004  -0.006   8.723   0.024  -0.006   5.147
  0.003  -0.004   0.008  -0.022   0.024   8.706  -0.023   0.025
  0.007   0.011  -0.017   0.012   0.001   0.020   0.011   0.001
  0.002   0.003  -0.006  -0.006   0.018   0.001  -0.005   0.017
 -0.004  -0.002   0.002  -0.013  -0.004  -0.006  -0.012  -0.004
 -0.005  -0.012   0.018   0.001   0.009  -0.001   0.001   0.009
 -0.003   0.005  -0.008  -0.020   0.002   0.008  -0.018   0.002
  0.010  -0.005  -0.016  -0.007  -0.001  -0.016  -0.006  -0.001
  0.002  -0.002  -0.003   0.005  -0.015  -0.001   0.005  -0.013
  0.000   0.001   0.003   0.009   0.004   0.004   0.009   0.004
 -0.013   0.006   0.019  -0.001  -0.005   0.003  -0.001  -0.004
  0.009  -0.003  -0.008   0.015  -0.001  -0.006   0.014  -0.001
 -0.030  -0.015   0.010   0.000   0.000   0.004  -0.002   0.000
 -0.008  -0.003   0.002   0.002   0.003   0.000   0.001   0.003
  0.004   0.003  -0.002  -0.002   0.001  -0.001  -0.001   0.000
  0.033   0.015  -0.010   0.000  -0.000   0.001   0.000  -0.001
 -0.016  -0.005   0.004  -0.002  -0.000   0.001  -0.001  -0.001
 -0.000  -0.000   0.001   0.004  -0.001   0.010   0.003  -0.000
  0.000   0.000  -0.000  -0.007   0.007   0.001  -0.005   0.005
 -0.001  -0.000   0.002  -0.001   0.003  -0.003  -0.001   0.003
 -0.000  -0.000   0.000  -0.001  -0.002   0.006  -0.001  -0.002
  0.000   0.000  -0.000  -0.003  -0.009  -0.002  -0.002  -0.007
  0.001   0.000  -0.002  -0.003   0.003  -0.008  -0.002   0.002
 -0.001  -0.000   0.003  -0.008  -0.001   0.002  -0.007  -0.000
  0.000   0.001  -0.000  -0.006   0.002  -0.020  -0.007   0.002
 -0.001  -0.000  -0.000   0.013  -0.013  -0.002   0.014  -0.014
  0.002   0.001   0.001   0.003  -0.008   0.006   0.003  -0.007
  0.000   0.000   0.001   0.002   0.006  -0.012   0.002   0.006
  0.000  -0.000   0.000   0.006   0.018   0.004   0.006   0.019
 -0.003  -0.001  -0.001   0.007  -0.005   0.017   0.007  -0.005
  0.003   0.002   0.001   0.017   0.002  -0.002   0.018   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.009   1.011  -0.001  -0.131   0.112   0.005   0.140  -0.120  -0.006  -0.004   0.003   0.000  -0.051  -0.008   0.013   0.054
  0.005  -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
  0.001  -0.131   0.000   1.978  -0.014   0.002  -0.001   0.015  -0.002   0.001  -0.000  -0.000   0.037   0.018   0.001   0.005
 -0.001   0.112  -0.000  -0.014   1.992  -0.013   0.015  -0.016   0.013  -0.000   0.001  -0.000   0.003  -0.031   0.034   0.017
 -0.000   0.005   0.000   0.002  -0.013   1.980  -0.002   0.013  -0.002  -0.000  -0.000   0.001  -0.021   0.004  -0.009   0.051
 -0.001   0.140  -0.000  -0.001   0.015  -0.002   0.031  -0.016   0.001  -0.001   0.000  -0.000  -0.040  -0.019  -0.000  -0.005
  0.001  -0.120   0.000   0.015  -0.016   0.013  -0.016   0.048  -0.014   0.000  -0.001   0.000  -0.004   0.034  -0.036  -0.019
  0.000  -0.006  -0.000  -0.002   0.013  -0.002   0.001  -0.014   0.032  -0.000   0.000  -0.001   0.023  -0.004   0.010  -0.055
  0.000  -0.004   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.001   0.000  -0.000   0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001
 -0.000  -0.051  -0.000   0.037   0.003  -0.021  -0.040  -0.004   0.023   0.001   0.000  -0.000   1.996  -0.002  -0.001   0.004
  0.000  -0.008  -0.000   0.018  -0.031   0.004  -0.019   0.034  -0.004   0.000  -0.000   0.000  -0.002   2.001   0.003   0.004
  0.000   0.013  -0.000   0.001   0.034  -0.009  -0.000  -0.036   0.010  -0.000   0.001  -0.000  -0.001   0.003   2.000  -0.004
  0.000   0.054   0.000   0.005   0.017   0.051  -0.005  -0.019  -0.055   0.000   0.000   0.001   0.004   0.004  -0.004   1.999
  0.000  -0.014  -0.000   0.014   0.015  -0.002  -0.015  -0.016   0.002  -0.000   0.000  -0.000  -0.003  -0.003  -0.001   0.001
  0.000  -0.002  -0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.004   0.000   0.001   0.000
  0.000  -0.002   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.005  -0.001  -0.001
  0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.001  -0.004   0.001
  0.000   0.001  -0.000  -0.001   0.002  -0.001   0.001  -0.002   0.001  -0.000   0.000  -0.000   0.000  -0.001   0.001  -0.004
  0.000  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.001  -0.002   0.000  -0.000   0.000   0.000   0.001   0.000   0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001  -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  -0.001   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  -0.001
 -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  -0.002  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.001
 -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.002  -0.001
 -0.000  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.001
  0.000   0.001  -0.000   0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -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  -0.001
 -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  -0.001  -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  -0.001   0.000  -0.000  -0.000
 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   0.972  -0.001  -0.129   0.109  -0.013   0.140  -0.119   0.014  -0.004   0.003  -0.000   0.072   0.029  -0.011  -0.072
 -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000   0.001
  0.000  -0.129   0.000   0.013  -0.016  -0.003  -0.018   0.017   0.001   0.000  -0.001  -0.000   0.001   0.017   0.010   0.005
 -0.000   0.109  -0.000  -0.016   0.011   0.001   0.017  -0.016   0.001  -0.001  -0.000   0.000   0.005  -0.028   0.020  -0.009
 -0.000  -0.013   0.000  -0.003   0.001  -0.004   0.001   0.001  -0.001  -0.000   0.000  -0.001  -0.022   0.001   0.002   0.028
 -0.000   0.140  -0.000  -0.018   0.017   0.001   0.023  -0.017   0.001  -0.001   0.000  -0.000  -0.001  -0.018  -0.011  -0.005
  0.000  -0.119   0.000   0.017  -0.016   0.001  -0.017   0.022  -0.004   0.000  -0.001   0.000  -0.005   0.031  -0.022   0.010
  0.000   0.014  -0.000   0.001   0.001  -0.001   0.001  -0.004   0.007  -0.000   0.000  -0.000   0.024  -0.001  -0.002  -0.031
 -0.000  -0.004   0.000   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001   0.000   0.000
  0.000   0.003  -0.000  -0.001  -0.000   0.000   0.000  -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  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.001
  0.000   0.072  -0.001   0.001   0.005  -0.022  -0.001  -0.005   0.024   0.000   0.000  -0.001  -0.004   0.001  -0.001  -0.004
  0.000   0.029  -0.000   0.017  -0.028   0.001  -0.018   0.031  -0.001   0.001  -0.001   0.000   0.001  -0.008   0.001  -0.001
 -0.000  -0.011   0.000   0.010   0.020   0.002  -0.011  -0.022  -0.002   0.000   0.001   0.000  -0.001   0.001  -0.008   0.000
 -0.000  -0.072   0.001   0.005  -0.009   0.028  -0.005   0.010  -0.031   0.000  -0.000   0.001  -0.004  -0.001   0.000  -0.003
  0.000   0.033  -0.000   0.024   0.008  -0.012  -0.027  -0.008   0.013   0.001   0.000  -0.000   0.001  -0.000  -0.001  -0.002
  0.000  -0.003   0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.012  -0.001  -0.001   0.001
  0.000  -0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.012  -0.000   0.001
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.012  -0.000
 -0.000   0.003  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.001  -0.000   0.012
  0.000  -0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.001   0.000   0.002   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000   0.000   0.001
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  0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.002  -0.000
 -0.000   0.000  -0.000  -0.000  -0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002
 -0.000  -0.001   0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002  -0.000   0.001
  0.000   0.001  -0.000  -0.002   0.000   0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   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 ----------------------------------------


    FORLOC:  cpu time      0.0078: real time      0.0078
    FORNL :  cpu time      0.3301: real time      0.3311
    STRESS:  cpu time      3.3478: real time      3.3596
    FORCOR:  cpu time      0.4220: real time      0.4233
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1016.72019  1016.72019  1016.72019
  Ewald    -144.90696 -1774.84939 -4980.47371  -960.84626  -595.45600 -2323.35555
  Hartree 22762.99806 21417.86246 18666.96130  -969.48607  -525.22973 -2280.29202
  E(xc)   -4579.37257 -4579.37202 -4578.11316    -0.48859     0.36170    -0.31680
  Local  -38020.13430-35044.18649-29098.12898  1935.94095  1116.55603  4604.44619
  n-local   443.29796   430.32017   416.57862     7.44529    -3.94427     3.02878
  augment  3752.22436  3752.64095  3755.18576    -1.18606     0.83156    -0.83070
  Kinetic 14769.29465 14781.30551 14801.32966   -11.30194     6.96059    -2.41170
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.12140     0.44137     0.05967     0.07732     0.07988     0.26820
  in kB       0.08639     0.31410     0.04246     0.05503     0.05684     0.19086
  external pressure =        0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2251.39
      direct lattice vectors                 reciprocal lattice vectors
    13.720708888  0.212201605  0.075944018     0.072245933  0.041194987 -0.000093010
    -6.677329175 11.710139868 -0.116368810    -0.001312979  0.084654101  0.000675056
     0.080335619 -0.109525694 13.891109106    -0.000405975  0.000483949  0.071994656

  length of vectors
    13.722559871 13.480639537 13.891773173     0.083165561  0.084666974  0.071997427


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.707E+03 0.269E+03 -.615E+03   0.707E+03 -.264E+03 0.611E+03   -.164E+00 -.515E+01 0.380E+01
   -.568E+02 0.265E+03 0.249E+03   0.503E+02 -.264E+03 -.247E+03   0.657E+01 -.141E+01 -.216E+01
   -.527E+02 -.260E+03 -.169E+03   0.520E+02 0.271E+03 0.171E+03   0.650E+00 -.111E+02 -.210E+01
   -.176E+03 -.276E+03 0.217E+03   0.176E+03 0.279E+03 -.216E+03   -.162E+00 -.322E+01 -.744E+00
   0.264E+03 0.182E+03 -.758E+01   -.261E+03 -.185E+03 0.265E+01   -.326E+01 0.244E+01 0.492E+01
   -.318E+02 -.263E+03 -.222E+03   0.298E+02 0.263E+03 0.224E+03   0.200E+01 0.373E+00 -.217E+01
   -.262E+03 -.153E+03 0.241E+03   0.264E+03 0.155E+03 -.242E+03   -.222E+01 -.123E+01 0.134E+01
   -.214E+02 0.372E+03 0.293E+03   0.117E+02 -.364E+03 -.285E+03   0.976E+01 -.803E+01 -.821E+01
   0.123E+02 0.315E+03 0.195E+03   -.110E+02 -.314E+03 -.193E+03   -.133E+01 -.181E+01 -.173E+01
   -.137E+03 -.142E+03 0.106E+03   0.136E+03 0.135E+03 -.109E+03   0.747E+00 0.649E+01 0.293E+01
   0.397E+02 0.243E+03 0.129E+03   -.269E+02 -.245E+03 -.130E+03   -.128E+02 0.127E+01 0.936E+00
   -.232E+03 -.808E+02 -.259E+03   0.239E+03 0.728E+02 0.256E+03   -.659E+01 0.800E+01 0.263E+01
   0.312E+01 -.266E+03 -.175E+03   -.895E+01 0.263E+03 0.175E+03   0.586E+01 0.335E+01 -.279E+00
   0.239E+03 -.239E+02 0.275E+03   -.240E+03 0.262E+02 -.267E+03   0.989E+00 -.226E+01 -.843E+01
   -.260E+03 -.135E+03 0.191E+03   0.259E+03 0.135E+03 -.198E+03   0.112E+01 0.202E+00 0.738E+01
   0.333E+02 0.262E+03 0.309E+03   -.292E+02 -.268E+03 -.310E+03   -.412E+01 0.561E+01 0.634E+00
   -.521E+02 0.141E+02 -.271E+03   0.527E+02 -.166E+02 0.275E+03   -.608E+00 0.252E+01 -.454E+01
   -.303E+03 0.138E+03 -.230E+03   0.302E+03 -.142E+03 0.222E+03   0.725E+00 0.395E+01 0.813E+01
   0.259E+03 -.324E+02 0.317E+03   -.259E+03 0.363E+02 -.304E+03   0.208E+00 -.387E+01 -.125E+02
   0.359E+03 -.142E+03 0.156E+03   -.348E+03 0.140E+03 -.164E+03   -.105E+02 0.213E+01 0.728E+01
   -.290E+02 -.288E+03 -.237E+03   0.182E+02 0.290E+03 0.239E+03   0.108E+02 -.203E+01 -.210E+01
   0.187E+03 0.162E+03 -.166E+03   -.189E+03 -.155E+03 0.170E+03   0.158E+01 -.719E+01 -.457E+01
   0.189E+02 -.306E+03 -.306E+03   -.188E+02 0.303E+03 0.294E+03   -.121E+00 0.255E+01 0.122E+02
   0.134E+03 0.526E+02 -.936E+02   -.137E+03 -.515E+02 0.988E+02   0.261E+01 -.112E+01 -.543E+01
   0.884E+02 0.104E+03 -.632E+02   -.852E+02 -.108E+03 0.599E+02   -.332E+01 0.417E+01 0.342E+01
   -.403E+02 -.153E+03 -.644E+02   0.455E+02 0.156E+03 0.606E+02   -.539E+01 -.287E+01 0.387E+01
   0.774E+02 -.132E+03 0.114E+03   -.814E+02 0.135E+03 -.111E+03   0.411E+01 -.300E+01 -.388E+01
   0.988E+02 -.889E+02 0.113E+03   -.988E+02 0.892E+02 -.118E+03   0.578E-01 -.353E+00 0.595E+01
   -.500E+02 0.273E+02 -.131E+03   0.508E+02 -.262E+02 0.137E+03   -.830E+00 -.116E+01 -.657E+01
   -.943E+02 0.136E+03 -.990E+02   0.903E+02 -.135E+03 0.940E+02   0.415E+01 -.156E+01 0.528E+01
   -.683E+02 0.900E+02 -.119E+03   0.676E+02 -.906E+02 0.117E+03   0.631E+00 0.577E+00 0.166E+01
   0.755E+02 0.102E+03 0.133E+03   -.758E+02 -.102E+03 -.128E+03   0.393E+00 -.353E+00 -.549E+01
   -.112E+03 -.628E+02 0.102E+03   0.108E+03 0.671E+02 -.100E+03   0.352E+01 -.446E+01 -.225E+01
   -.773E+02 -.852E+01 0.558E+02   0.785E+02 0.559E+01 -.551E+02   -.126E+01 0.308E+01 -.706E+00
   0.137E+03 -.113E+01 -.101E+03   -.132E+03 -.408E+01 0.994E+02   -.582E+01 0.541E+01 0.150E+01
   0.512E+02 -.745E+02 0.876E+02   -.498E+02 0.742E+02 -.941E+02   -.143E+01 0.367E+00 0.673E+01
   0.742E+02 0.971E+02 -.614E+02   -.726E+02 -.927E+02 0.632E+02   -.173E+01 -.465E+01 -.200E+01
   -.147E+03 0.224E+03 -.143E+03   0.186E+03 -.221E+03 0.145E+03   -.392E+02 -.215E+01 -.114E+01
   -.221E+03 0.221E+03 -.106E+03   0.240E+03 -.238E+03 0.103E+03   -.188E+02 0.176E+02 0.325E+01
   0.113E+03 -.130E+03 -.331E+03   -.956E+02 0.140E+03 0.358E+03   -.172E+02 -.104E+02 -.266E+02
   -.642E+02 -.244E+03 0.361E+03   0.785E+02 0.249E+03 -.387E+03   -.144E+02 -.478E+01 0.259E+02
   0.241E+03 -.199E+02 0.370E+03   -.251E+03 0.401E+02 -.396E+03   0.992E+01 -.203E+02 0.257E+02
   0.710E+01 -.867E+02 -.291E+03   0.151E+02 0.998E+02 0.315E+03   -.223E+02 -.131E+02 -.243E+02
   -.854E+02 -.114E+03 0.277E+03   0.106E+03 0.945E+02 -.294E+03   -.207E+02 0.196E+02 0.173E+02
   0.717E+02 -.178E+03 -.185E+03   -.420E+02 0.196E+03 0.188E+03   -.298E+02 -.181E+02 -.377E+01
   0.259E+03 -.227E+03 0.151E+03   -.279E+03 0.245E+03 -.152E+03   0.204E+02 -.178E+02 0.996E+00
   0.159E+03 -.169E+03 0.914E+02   -.173E+03 0.190E+03 -.866E+02   0.134E+02 -.207E+02 -.484E+01
   -.208E+03 -.968E+02 -.967E+02   0.221E+03 0.799E+02 0.105E+03   -.129E+02 0.169E+02 -.805E+01
   -.662E+02 -.128E+03 0.330E+03   0.894E+02 0.117E+03 -.352E+03   -.232E+02 0.115E+02 0.225E+02
   0.809E+02 0.772E+02 -.342E+03   -.989E+02 -.585E+02 0.365E+03   0.181E+02 -.189E+02 -.227E+02
   -.546E+02 0.132E+03 0.298E+03   0.311E+02 -.147E+03 -.318E+03   0.237E+02 0.147E+02 0.195E+02
   0.799E+02 0.138E+03 -.379E+03   -.986E+02 -.127E+03 0.410E+03   0.187E+02 -.116E+02 -.304E+02
   -.561E+02 0.105E+03 0.163E+03   0.352E+02 -.112E+03 -.170E+03   0.210E+02 0.692E+01 0.672E+01
   0.104E+03 0.124E+03 -.330E+03   -.123E+03 -.111E+03 0.351E+03   0.192E+02 -.129E+02 -.215E+02
   0.122E+03 0.161E+03 0.451E+03   -.127E+03 -.171E+03 -.476E+03   0.472E+01 0.973E+01 0.253E+02
   -.131E+03 -.826E+02 -.199E+03   0.127E+03 0.811E+02 0.219E+03   0.381E+01 0.155E+01 -.199E+02
   -.250E+02 -.138E+03 -.120E+03   0.186E+02 0.140E+03 0.129E+03   0.646E+01 -.227E+01 -.868E+01
   0.347E+03 0.110E+03 0.174E+03   -.370E+03 -.139E+03 -.182E+03   0.234E+02 0.296E+02 0.792E+01
   -.775E+02 0.499E+03 0.253E+02   0.943E+02 -.528E+03 -.172E+02   -.169E+02 0.295E+02 -.816E+01
   -.350E+03 -.217E+03 -.181E+02   0.360E+03 0.231E+03 0.372E+02   -.965E+01 -.133E+02 -.192E+02
   0.325E+03 0.905E+02 0.153E+03   -.349E+03 -.116E+03 -.155E+03   0.236E+02 0.259E+02 0.182E+01
   -.165E+03 0.265E+03 0.214E+02   0.200E+03 -.280E+03 -.194E+02   -.351E+02 0.155E+02 -.198E+01
   0.382E+03 -.142E+03 -.932E+02   -.406E+03 0.131E+03 0.118E+03   0.249E+02 0.103E+02 -.252E+02
   -.547E+02 0.384E+03 -.777E+02   0.762E+02 -.400E+03 0.966E+02   -.215E+02 0.161E+02 -.190E+02
   0.671E+02 -.419E+03 0.798E+02   -.905E+02 0.434E+03 -.103E+03   0.235E+02 -.141E+02 0.237E+02
   -.260E+03 0.138E+03 -.323E+02   0.285E+03 -.129E+03 0.139E+02   -.259E+02 -.906E+01 0.184E+02
   0.182E+03 -.357E+03 -.258E+02   -.215E+03 0.372E+03 0.164E+02   0.334E+02 -.148E+02 0.938E+01
   0.798E+02 -.363E+03 0.310E+02   -.108E+03 0.381E+03 -.455E+02   0.281E+02 -.186E+02 0.146E+02
   -.317E+03 -.323E+03 -.259E+03   0.330E+03 0.341E+03 0.277E+03   -.129E+02 -.182E+02 -.180E+02
   -.377E+03 0.235E+02 -.553E+02   0.403E+03 -.217E+01 0.481E+02   -.268E+02 -.214E+02 0.729E+01
   0.339E+03 0.240E+03 0.725E+01   -.340E+03 -.267E+03 -.109E+02   0.107E+01 0.265E+02 0.358E+01
   0.913E+02 0.196E+03 0.139E+03   -.923E+02 -.201E+03 -.149E+03   0.989E+00 0.499E+01 0.975E+01
   0.309E+02 0.198E+03 0.138E+03   -.517E+02 -.189E+03 -.134E+03   0.208E+02 -.939E+01 -.431E+01
   -.973E+02 -.277E+03 -.264E+03   0.107E+03 0.287E+03 0.274E+03   -.954E+01 -.110E+02 -.101E+02
   -.720E+02 -.312E+03 -.404E+03   0.734E+02 0.327E+03 0.423E+03   -.135E+01 -.154E+02 -.197E+02
   0.221E+03 0.170E+03 -.304E+03   -.251E+03 -.154E+03 0.324E+03   0.302E+02 -.161E+02 -.201E+02
   -.110E+03 0.193E+03 0.392E+03   0.985E+02 -.204E+03 -.423E+03   0.116E+02 0.114E+02 0.309E+02
   -.133E+03 -.284E+03 0.388E+03   0.148E+03 0.287E+03 -.417E+03   -.151E+02 -.262E+01 0.297E+02
   0.999E+02 0.324E+03 -.268E+03   -.112E+03 -.328E+03 0.300E+03   0.120E+02 0.416E+01 -.315E+02
   0.576E+02 0.377E+03 0.262E+03   -.590E+02 -.396E+03 -.273E+03   0.144E+01 0.194E+02 0.111E+02
   0.158E+03 0.890E+02 -.292E+03   -.172E+03 -.977E+02 0.325E+03   0.143E+02 0.871E+01 -.331E+02
   -.901E+02 -.714E+02 0.312E+03   0.109E+03 0.495E+02 -.336E+03   -.186E+02 0.219E+02 0.242E+02
   -.348E+03 -.921E+02 0.453E+03   0.367E+03 0.933E+02 -.477E+03   -.186E+02 -.115E+01 0.249E+02
   -.365E+01 -.206E+03 -.370E+03   0.281E+02 0.211E+03 0.401E+03   -.244E+02 -.477E+01 -.308E+02
   0.871E+02 0.310E+03 0.464E+03   -.936E+02 -.324E+03 -.489E+03   0.651E+01 0.142E+02 0.246E+02
   0.152E+03 -.460E+02 0.327E+03   -.142E+03 0.678E+02 -.345E+03   -.106E+02 -.218E+02 0.175E+02
   -.778E+02 -.567E+02 -.409E+03   0.688E+02 0.366E+02 0.432E+03   0.902E+01 0.202E+02 -.236E+02
   0.275E+03 -.910E+02 0.227E+03   -.276E+03 0.119E+03 -.231E+03   0.923E-01 -.280E+02 0.450E+01
   0.709E+02 0.527E+02 0.308E+03   -.532E+02 -.337E+02 -.323E+03   -.178E+02 -.190E+02 0.151E+02
   -.115E+03 -.302E+02 -.339E+03   0.103E+03 0.102E+02 0.359E+03   0.122E+02 0.200E+02 -.200E+02
   -.251E+03 0.113E+03 -.267E+03   0.251E+03 -.139E+03 0.281E+03   0.345E+00 0.269E+02 -.138E+02
   0.326E+03 -.349E+03 0.121E+03   -.345E+03 0.366E+03 -.130E+03   0.199E+02 -.172E+02 0.897E+01
   0.176E+03 -.382E+03 0.749E+02   -.182E+03 0.404E+03 -.780E+02   0.625E+01 -.216E+02 0.313E+01
   0.505E+02 0.148E+03 -.175E+03   -.406E+02 -.145E+03 0.171E+03   -.100E+02 -.273E+01 0.389E+01
   -.134E+03 -.537E+02 -.202E+03   0.133E+03 0.522E+02 0.198E+03   0.974E+00 0.154E+01 0.411E+01
   0.850E+02 0.148E+03 -.376E+02   -.851E+02 -.139E+03 0.112E+02   0.133E+00 -.901E+01 0.265E+02
   0.293E+03 0.201E+03 -.113E+03   -.314E+03 -.214E+03 0.916E+02   0.217E+02 0.132E+02 0.215E+02
   -.314E+03 -.284E+02 -.763E+02   0.332E+03 0.348E+02 0.513E+02   -.181E+02 -.643E+01 0.252E+02
   -.354E+03 -.321E+02 -.183E+02   0.370E+03 0.457E+02 -.104E+02   -.169E+02 -.135E+02 0.289E+02
   0.116E+03 -.354E+03 -.600E+02   -.123E+03 0.377E+03 0.350E+02   0.634E+01 -.234E+02 0.251E+02
   0.318E+03 0.373E+01 0.429E+02   -.335E+03 -.140E+02 -.152E+02   0.172E+02 0.102E+02 -.278E+02
   0.131E+02 0.168E+03 0.604E+02   -.118E+02 -.174E+03 -.318E+02   -.137E+01 0.635E+01 -.287E+02
   0.346E+03 0.705E+02 0.205E+03   -.365E+03 -.827E+02 -.202E+03   0.189E+02 0.122E+02 -.293E+01
   0.280E+03 0.389E+02 -.901E+00   -.308E+03 -.506E+02 -.237E+01   0.278E+02 0.118E+02 0.326E+01
   -.305E+03 0.356E+03 -.969E+02   0.320E+03 -.375E+03 0.105E+03   -.150E+02 0.189E+02 -.771E+01
   -.160E+03 0.491E+03 -.388E+02   0.166E+03 -.515E+03 0.445E+02   -.511E+01 0.246E+02 -.572E+01
   -.184E+03 -.192E+03 0.754E+02   0.194E+03 0.193E+03 -.496E+02   -.984E+01 -.856E+00 -.260E+02
   -.237E+03 -.234E+03 0.488E+02   0.256E+03 0.249E+03 -.286E+02   -.184E+02 -.151E+02 -.202E+02
   0.449E+02 0.279E+01 -.881E+02   -.548E+02 -.153E+02 0.912E+02   0.993E+01 0.125E+02 -.315E+01
 -----------------------------------------------------------------------------------------------
   -.317E+01 0.129E+01 0.111E+02   -.157E-11 0.625E-12 0.162E-11   0.311E+01 -.103E+01 -.110E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.72006      3.93745      9.56047        -0.089202     -0.006819      0.096875
     -1.31852      5.17560      7.50987         0.005951     -0.033838      0.021089
     12.14668      2.97414      1.35945        -0.032674      0.057982      0.028420
      3.16353      7.77526      7.76831        -0.070692      0.088902      0.069702
      4.00867      3.91098      6.09741        -0.090088      0.064045     -0.008074
     -1.29249     10.36197     10.58954         0.010316      0.030110      0.013919
      8.40352      6.69811      3.08096        -0.053154      0.048361     -0.023601
      8.37637      1.53216      3.09022         0.050160     -0.038177     -0.014657
      8.56125      9.03829     12.57411        -0.024908      0.006785     -0.016657
     -3.79372     11.40829     12.40022        -0.020942      0.031814      0.011043
      5.49962      8.83616     12.39438         0.011411      0.011256     -0.041991
      8.52043      9.30561      1.71589        -0.029594      0.053754      0.017703
      1.61001      2.85359      1.42410         0.030254      0.102213      0.048732
     -1.41014      2.56667     12.18348        -0.024734      0.005591      0.040092
      9.86860      4.22475      3.19015         0.012900     -0.033671     -0.028639
      5.43485      1.51330      2.87029        -0.000180      0.031308      0.049520
      1.56284      5.10345     10.81787        -0.048613      0.003472      0.001888
      8.61831      1.29445      6.10794        -0.028391     -0.004775      0.014093
     -1.24853     10.48764      7.51186        -0.005635      0.018177      0.004663
      5.46504      6.86683      3.17136         0.051657      0.020717     -0.022389
      1.71326     10.51767     10.81678         0.000732      0.070610      0.039064
     -2.77097      7.82158     10.54899         0.031073     -0.026514      0.049445
      8.55018      6.47343      6.23918        -0.021548      0.053643      0.024405
     -1.46607      5.06588     10.65089        -0.038844      0.043967      0.044278
      5.57610      1.43523      6.10746         0.015961     -0.060463     -0.068011
      5.58056      6.58864      6.32792        -0.008605     -0.022363     -0.044429
     -2.85498      7.75361      7.37482        -0.000577     -0.006068     -0.034884
      3.80804      4.15126      3.01898        -0.008170     -0.027284      0.013144
      3.09378      7.75549     10.94643         0.025400     -0.021194     -0.009684
     10.17617      4.03018      6.31126         0.024336     -0.019904      0.009384
      2.98417      0.15117      1.74630        -0.058265     -0.035094     -0.027804
      1.64631      5.23460      7.56620        -0.001309     -0.047468      0.006225
      1.86903     10.40991      7.60347        -0.011413     -0.024785     -0.058245
      1.82671      2.52454     12.22788         0.007939      0.025464     -0.021315
      5.29542      9.37398      1.56122        -0.025004     -0.026655      0.044347
      4.18312     11.67333     12.11164        -0.046662      0.003211     -0.058591
     10.78900      0.35139      1.36309        -0.028906      0.000002     -0.034158
     12.02568      1.21840      1.35797         0.032175     -0.033628     -0.017535
     -1.31451      8.73138     10.43827         0.015533      0.032462     -0.017145
     -0.09161      5.27269     11.28263         0.027328      0.001850      0.010826
     -1.83494      6.58603      6.93205        -0.017442      0.020439      0.002539
      2.09887      6.66233      7.15803         0.019610     -0.001568     -0.043651
      6.96785      1.69699      6.67032         0.033209      0.010188      0.021607
      4.98069     10.43320     11.81960         0.011143     -0.031053      0.013165
      6.73283      9.76455      1.67912         0.023937      0.004058      0.003182
     -5.21773     10.45335     12.45073        -0.017245     -0.015531     -0.007425
      8.55467      3.09532      3.29172        -0.004083      0.040153     -0.022906
      5.08675      5.09713      6.35412        -0.066887      0.061478     -0.029947
      4.78250      3.12851      2.47305         0.027452      0.004228      0.006314
      2.32795      8.96874     11.39948         0.011528     -0.050775     -0.005579
      0.46072     10.10319      7.13719         0.035828      0.015385      0.002361
      9.27176      5.04726      7.01163        -0.018690     -0.019443     -0.007750
      0.30920      2.41230     12.06424         0.026822      0.006348     -0.008302
      2.10790      1.35761      2.12883        -0.011229     -0.005779     -0.001985
      6.92446      6.52620      2.40161        -0.024431      0.027383      0.034223
     11.19633      3.38399      2.52825        -0.003485      0.037404      0.003628
     -2.47213     10.82755     11.53279         0.011058      0.000196     -0.027250
     -1.96106      3.65772     10.91022        -0.009567     -0.039199      0.007128
     -2.14269      3.89162      6.99887        -0.004550     -0.003498     -0.033660
      4.63828      7.35640      7.30360         0.038937      0.013254     -0.009189
      5.01868      0.09331      6.51479        -0.017368     -0.007125      0.005353
      4.52515      7.74462     11.40354         0.026645      0.030464      0.025599
      4.78610      8.39371      2.59997         0.028115     -0.061428     -0.019969
      4.29109      0.26709      2.54522         0.066619     -0.023495     -0.008417
     -4.08980      7.59274      6.50649         0.053433      0.061984      0.010579
      2.32649      3.65744     11.29715         0.010913     -0.039848      0.002673
      2.45397      4.09617      2.36349         0.009131     -0.008201      0.007096
      2.84726     11.71515     11.41599        -0.002846     -0.030122     -0.006721
      8.79148      8.25535      3.04040        -0.010674     -0.045447     -0.029677
      2.46742     11.64045      6.97008         0.000484     -0.029530      0.027841
      2.59625      4.22802      6.90048         0.069424     -0.051452     -0.040792
     -4.13569      8.27583     11.39468         0.009572     -0.011689     -0.024277
      9.58993      0.92956      2.04103        -0.019045      0.006098      0.001067
     -0.05463      3.06985      1.57370        -0.060762     -0.026162     -0.045803
      0.12616     10.83509     11.20667        -0.016787     -0.000601      0.021854
     -2.43094      6.12901     11.04240        -0.015832      0.010538      0.030284
      0.24934      5.00341      6.96336         0.055643     -0.005977     -0.059099
      2.77251      9.18666      7.11433        -0.010196     -0.008384     -0.006739
      4.59779      2.54446      6.71904        -0.010105      0.021794      0.039824
      7.09896      8.44385     12.20971         0.044624     -0.015264     -0.006495
      4.42298     10.70096      1.93298         0.031440     -0.024031      0.001747
      2.50938      1.26732     11.78269        -0.008585     -0.058810     -0.019325
      9.50651      5.71909      2.45348        -0.020376      0.003732      0.015859
      6.92943      6.66501      6.97340         0.105522      0.009387     -0.000148
      7.01769      1.15823      2.34054        -0.010868      0.034921      0.024771
     -2.14033      9.04391      7.04703        -0.028121      0.005321     -0.011850
      2.40738      6.48437     11.37954        -0.003675      0.064574      0.005223
      4.31545      5.56966      2.99064        -0.006573     -0.030307      0.006048
     11.64998      1.19723     11.93269         0.035576      0.028702      0.012224
     -4.41655     10.60419      2.04885         0.014391     -0.010779     -0.013441
      9.68632      2.61491      6.53718        -0.011538     -0.001636     -0.031995
     11.74191      3.27245     13.78345         0.062345     -0.033552      0.017990
     -1.43757     11.00870      9.09773         0.008022     -0.024377     -0.010081
     -1.20468      5.16945      9.09779         0.018208      0.006956     -0.077637
      3.09477      7.73899      9.35910        -0.037426      0.005881     -0.011421
      5.52885      1.67004      4.62734         0.009733     -0.000756     -0.019646
      4.83729      8.96881      0.17283        -0.019295      0.000687      0.047399
      3.31846      0.20876      0.26650         0.017367     -0.006909      0.035152
     10.46382      4.40425      4.89162         0.006386      0.010648      0.065597
      5.40746      7.15455      4.95270        -0.000760     -0.046132      0.053045
     -3.19277      7.52834      8.81832        -0.012447     -0.015997      0.012911
      1.64100      5.08533      9.04494         0.015701     -0.001148      0.012610
      3.57006      3.80336      4.56403        -0.010140     -0.017848     -0.014427
      3.76481     11.62170     13.67144         0.010647      0.004211     -0.008973
     -4.81067      8.48662      0.09884        -0.017139     -0.023563     -0.030416
      8.61585      0.76601      4.48508        -0.011203     -0.013172     -0.000407
      2.03345     10.43611      9.09717        -0.012316      0.003809     -0.039225
      2.18938      2.92693     13.65329         0.032328      0.002273      0.050651
      8.18039      6.21671      4.62906        -0.015126     -0.048906     -0.003966
 -----------------------------------------------------------------------------------
    total drift:                               -0.059414      0.259127      0.141734


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.75050474 eV

  energy  without entropy=    -1002.75050474  energy(sigma->0) =    -1002.75050474
 


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


    POTLOK:  cpu time      2.2889: real time      2.2943


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


 stress matrix after NEB project (eV)
      0.12140      0.07863      0.26820
      0.07732      0.44137      0.07797
      0.26952      0.07988      0.05967
  FORCES: max atom, RMS     0.133264    0.054917
  FORCE total and by dimension    0.573355    0.105522
  Stress total and by dimension    0.618309    0.441372


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


    WAVPRE:  cpu time     11.1234: real time     11.2001
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      44629.04 KBytes
  max/ min on nodes  :       1762.36        979.73

    ORTHCH:  cpu time      0.1772: real time      0.1776
    POTLOK:  cpu time      2.2829: real time      2.2883
    EDDIAG:  cpu time      0.5632: real time      0.5647
     LOOP+:  cpu time    128.5829: real time    128.9653


--------------------------------------- Ionic step        2  -------------------------------------------




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


    TRIAL :  cpu time      2.7658: real time      2.7724
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7751: real time      2.7817

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) : 0.6779883E-01  (-0.7973604E+00)
 number of electron     770.9999823 magnetization       1.0000000
 augmentation part      164.1486803 magnetization      -0.0681927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62837.48000500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.34727321
  PAW double counting   =     84651.22841719   -92084.72563924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21630.96859223
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.68270600 eV

  energy without entropy =    -1002.68270600  energy(sigma->0) =    -1002.68270600


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




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


    TRIAL :  cpu time      3.5314: real time      3.5398
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.5324: real time      3.5410

 eigenvalue-minimisations  :  3770
 total energy-change (2. order) :-0.6531791E-01  (-0.6531790E-01)
 number of electron     770.9999823 magnetization       1.0000000
 augmentation part      164.1486803 magnetization      -0.0681927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62837.48000500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.34727321
  PAW double counting   =     84651.22841719   -92084.72563924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21631.03391014
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74802391 eV

  energy without entropy =    -1002.74802391  energy(sigma->0) =    -1002.74802391


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




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


    TRIAL :  cpu time      3.6212: real time      3.6297
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.6224: real time      3.6311

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.2641371E-02  (-0.2641370E-02)
 number of electron     770.9999823 magnetization       1.0000000
 augmentation part      164.1486803 magnetization      -0.0681927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62837.48000500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.34727321
  PAW double counting   =     84651.22841719   -92084.72563924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21631.03655151
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75066528 eV

  energy without entropy =    -1002.75066528  energy(sigma->0) =    -1002.75066528


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




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


    TRIAL :  cpu time      3.7917: real time      3.8007
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.7931: real time      3.8021

 eigenvalue-minimisations  :  3930
 total energy-change (2. order) :-0.1884565E-03  (-0.1884560E-03)
 number of electron     770.9999823 magnetization       1.0000000
 augmentation part      164.1486803 magnetization      -0.0681927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62837.48000500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.34727321
  PAW double counting   =     84651.22841719   -92084.72563924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21631.03673997
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75085374 eV

  energy without entropy =    -1002.75085374  energy(sigma->0) =    -1002.75085374


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




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


    TRIAL :  cpu time      3.5555: real time      3.5639
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1678: real time      0.1682
    --------------------------------------------
      LOOP:  cpu time      3.7247: real time      3.7335

 eigenvalue-minimisations  :  3740
 total energy-change (2. order) :-0.2655610E-04  (-0.2655691E-04)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1396128 magnetization      -0.0680048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62837.48000500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.34727321
  PAW double counting   =     84651.22841719   -92084.72563924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21631.03676653
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75088029 eV

  energy without entropy =    -1002.75088029  energy(sigma->0) =    -1002.75088029


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




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


    POTLOK:  cpu time      0.4443: real time      0.4453
    SETDIJ:  cpu time      1.7917: real time      1.7959
    TRIAL :  cpu time      2.0397: real time      2.0449
    CORREC:  cpu time      3.2929: real time      3.3010
    CHARGE:  cpu time      0.1695: real time      0.1699
    --------------------------------------------
      LOOP:  cpu time      7.7391: real time      7.7583

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9194519E-02  (-0.6030937E-03)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1333028 magnetization      -0.0681784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62850.83925291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.01581202
  PAW double counting   =     84627.08190125   -92059.91124550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.00474072
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74168578 eV

  energy without entropy =    -1002.74168578  energy(sigma->0) =    -1002.74168578


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




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


    POTLOK:  cpu time      0.4255: real time      0.4265
    SETDIJ:  cpu time      1.8697: real time      1.8741
    TRIAL :  cpu time      2.0135: real time      2.0185
    CORREC:  cpu time     13.3448: real time     13.3774
    CHARGE:  cpu time      0.1783: real time      0.1787
    --------------------------------------------
      LOOP:  cpu time     17.8324: real time     17.8763

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5330247E-03  (-0.1501285E-02)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1348677 magnetization      -0.0681622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62849.25886911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.94732264
  PAW double counting   =     84626.05710776   -92058.29612972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.10749045
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74221880 eV

  energy without entropy =    -1002.74221880  energy(sigma->0) =    -1002.74221880


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




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


    POTLOK:  cpu time      0.4442: real time      0.4453
    SETDIJ:  cpu time      1.8608: real time      1.8652
    TRIAL :  cpu time      2.0417: real time      2.0468
    CORREC:  cpu time      3.2685: real time      3.2765
    CHARGE:  cpu time      0.1757: real time      0.1761
    --------------------------------------------
      LOOP:  cpu time      7.7917: real time      7.8111

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9311015E-03  (-0.2044359E-03)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1362054 magnetization      -0.0680973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62848.42841608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89407218
  PAW double counting   =     84627.91225057   -92060.41075462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.62614204
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74314990 eV

  energy without entropy =    -1002.74314990  energy(sigma->0) =    -1002.74314990


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




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


    POTLOK:  cpu time      0.4384: real time      0.4395
    SETDIJ:  cpu time      1.8432: real time      1.8476
    TRIAL :  cpu time      2.0864: real time      2.0916
    CORREC:  cpu time     13.0348: real time     13.0668
    CHARGE:  cpu time      0.1691: real time      0.1695
    --------------------------------------------
      LOOP:  cpu time     17.5740: real time     17.6171

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2553610E-03  (-0.8379765E-03)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1293976 magnetization      -0.0681145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62848.55201261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89267010
  PAW double counting   =     84629.01517170   -92061.75705959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.25801493
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74340526 eV

  energy without entropy =    -1002.74340526  energy(sigma->0) =    -1002.74340526


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




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


    POTLOK:  cpu time      0.4236: real time      0.4247
    SETDIJ:  cpu time      1.8705: real time      1.8749
    TRIAL :  cpu time      2.1524: real time      2.1594
    CORREC:  cpu time     13.0805: real time     13.1180
    CHARGE:  cpu time      0.1690: real time      0.1694
    --------------------------------------------
      LOOP:  cpu time     17.6971: real time     17.7475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1183380E-02  (-0.2685277E-04)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1278866 magnetization      -0.0681637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62846.55002399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.78210219
  PAW double counting   =     84631.51382943   -92064.17764914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.22868722
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74458864 eV

  energy without entropy =    -1002.74458864  energy(sigma->0) =    -1002.74458864


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




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


    POTLOK:  cpu time      0.4258: real time      0.4271
    SETDIJ:  cpu time      1.8877: real time      1.8929
    TRIAL :  cpu time      2.0195: real time      2.0256
    CORREC:  cpu time      3.2657: real time      3.2749
    CHARGE:  cpu time      0.1742: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time      7.7737: real time      7.7965

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1118381E-03  (-0.5014796E-03)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1307487 magnetization      -0.0680966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62845.41639876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72964090
  PAW double counting   =     84631.62727161   -92064.15896443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.44208988
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74470048 eV

  energy without entropy =    -1002.74470048  energy(sigma->0) =    -1002.74470048


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




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


    POTLOK:  cpu time      0.4425: real time      0.4438
    SETDIJ:  cpu time      1.8417: real time      1.8466
    TRIAL :  cpu time      2.0540: real time      2.0605
    CORREC:  cpu time      3.2720: real time      3.2813
    CHARGE:  cpu time      0.1754: real time      0.1759
    --------------------------------------------
      LOOP:  cpu time      7.7864: real time      7.8093

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4905511E-03  (-0.1557955E-03)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1291186 magnetization      -0.0681420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62845.91838424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.74863405
  PAW double counting   =     84632.35251466   -92065.16661913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.67717645
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74519103 eV

  energy without entropy =    -1002.74519103  energy(sigma->0) =    -1002.74519103


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




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


    POTLOK:  cpu time      0.4681: real time      0.4694
    SETDIJ:  cpu time      1.8441: real time      1.8492
    TRIAL :  cpu time      2.0839: real time      2.0900
    CORREC:  cpu time      3.3100: real time      3.3196
    CHARGE:  cpu time      0.1690: real time      0.1694
    --------------------------------------------
      LOOP:  cpu time      7.8763: real time      7.8989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1431864E-03  (-0.3497579E-03)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1306579 magnetization      -0.0681435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62845.43282963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72691845
  PAW double counting   =     84632.27306690   -92064.94745894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.28087107
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74533422 eV

  energy without entropy =    -1002.74533422  energy(sigma->0) =    -1002.74533422


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




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


    POTLOK:  cpu time      0.4240: real time      0.4251
    SETDIJ:  cpu time      1.8933: real time      1.8985
    TRIAL :  cpu time      2.0704: real time      2.0765
    CORREC:  cpu time      3.3091: real time      3.3187
    CHARGE:  cpu time      0.1688: real time      0.1692
    --------------------------------------------
      LOOP:  cpu time      7.8668: real time      7.8894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3497148E-03  (-0.5797561E-03)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1328269 magnetization      -0.0681953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62844.88763985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69584304
  PAW double counting   =     84633.60082050   -92066.44627944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.62426827
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74568393 eV

  energy without entropy =    -1002.74568393  energy(sigma->0) =    -1002.74568393


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




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


    POTLOK:  cpu time      0.4236: real time      0.4247
    SETDIJ:  cpu time      1.8440: real time      1.8490
    TRIAL :  cpu time      2.0069: real time      2.0128
    CORREC:  cpu time      3.2646: real time      3.2739
    CHARGE:  cpu time      0.1690: real time      0.1697
    --------------------------------------------
      LOOP:  cpu time      7.7091: real time      7.7315

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5480490E-03  (-0.1306799E-03)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1331259 magnetization      -0.0682210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.79467703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63921419
  PAW double counting   =     84635.24580880   -92068.25191667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.50050135
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74623198 eV

  energy without entropy =    -1002.74623198  energy(sigma->0) =    -1002.74623198


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




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


    POTLOK:  cpu time      0.4486: real time      0.4497
    SETDIJ:  cpu time      1.8384: real time      1.8435
    TRIAL :  cpu time      2.0294: real time      2.0354
    CORREC:  cpu time      3.3674: real time      3.3770
    CHARGE:  cpu time      0.1701: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time      7.8548: real time      7.8773

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1375743E-03  (-0.4300891E-04)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1345742 magnetization      -0.0682148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.31492019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.61729415
  PAW double counting   =     84635.35590442   -92068.32532098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.99516704
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74636956 eV

  energy without entropy =    -1002.74636956  energy(sigma->0) =    -1002.74636956


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




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


    POTLOK:  cpu time      0.4409: real time      0.4423
    SETDIJ:  cpu time      1.8670: real time      1.8722
    TRIAL :  cpu time      2.0325: real time      2.0386
    CORREC:  cpu time      3.2701: real time      3.2787
    CHARGE:  cpu time      0.1757: real time      0.1762
    --------------------------------------------
      LOOP:  cpu time      7.7873: real time      7.8091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4281849E-04  (-0.1883381E-04)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1362722 magnetization      -0.0681990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.29661717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.61639815
  PAW double counting   =     84635.41802724   -92068.44740739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.95265329
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74641238 eV

  energy without entropy =    -1002.74641238  energy(sigma->0) =    -1002.74641238


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




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


    POTLOK:  cpu time      0.4948: real time      0.4960
    SETDIJ:  cpu time      1.8539: real time      1.8582
    TRIAL :  cpu time      2.0171: real time      2.0221
    CORREC:  cpu time      3.2675: real time      3.2755
    CHARGE:  cpu time      0.1691: real time      0.1695
    --------------------------------------------
      LOOP:  cpu time      7.8033: real time      7.8226

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1927653E-04  (-0.5317904E-04)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1402070 magnetization      -0.0681683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.42472227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62226044
  PAW double counting   =     84635.47501482   -92068.58575818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.74906654
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74643165 eV

  energy without entropy =    -1002.74643165  energy(sigma->0) =    -1002.74643165


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




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


    POTLOK:  cpu time      0.4231: real time      0.4241
    SETDIJ:  cpu time      1.8596: real time      1.8641
    TRIAL :  cpu time      2.0133: real time      2.0183
    CORREC:  cpu time      3.2752: real time      3.2832
    CHARGE:  cpu time      0.1703: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time      7.7424: real time      7.7616

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5760725E-04  (-0.4527346E-04)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1421142 magnetization      -0.0681724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.71858272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63730679
  PAW double counting   =     84635.38075195   -92068.62530015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.33650521
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74648926 eV

  energy without entropy =    -1002.74648926  energy(sigma->0) =    -1002.74648926


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




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


    POTLOK:  cpu time      0.5079: real time      0.5091
    SETDIJ:  cpu time      1.8626: real time      1.8670
    TRIAL :  cpu time      2.1008: real time      2.1061
    CORREC:  cpu time      3.3735: real time      3.3817
    CHARGE:  cpu time      0.1691: real time      0.1695
    --------------------------------------------
      LOOP:  cpu time      8.0148: real time      8.0346

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4714810E-04  (-0.1176192E-04)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1422274 magnetization      -0.0681807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.85462415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64585642
  PAW double counting   =     84635.14140485   -92068.38923421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.20577940
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74653641 eV

  energy without entropy =    -1002.74653641  energy(sigma->0) =    -1002.74653641


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




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


    POTLOK:  cpu time      0.4417: real time      0.4428
    SETDIJ:  cpu time      1.8480: real time      1.8524
    TRIAL :  cpu time      2.0526: real time      2.0577
    CORREC:  cpu time      3.2754: real time      3.2833
    CHARGE:  cpu time      0.1993: real time      0.1997
    --------------------------------------------
      LOOP:  cpu time      7.8179: real time      7.8371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9683470E-05  (-0.1787572E-05)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1420653 magnetization      -0.0681850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.91784423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64895848
  PAW double counting   =     84635.14300772   -92068.38258758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.15392056
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74654609 eV

  energy without entropy =    -1002.74654609  energy(sigma->0) =    -1002.74654609


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




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


    POTLOK:  cpu time      0.4462: real time      0.4473
    SETDIJ:  cpu time      1.8583: real time      1.8627
    TRIAL :  cpu time      2.0301: real time      2.0352
    CORREC:  cpu time      3.2598: real time      3.2677
    CHARGE:  cpu time      0.1691: real time      0.1695
    --------------------------------------------
      LOOP:  cpu time      7.7646: real time      7.7836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1279404E-06  (-0.9450435E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1419251 magnetization      -0.0681887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.92737525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64920494
  PAW double counting   =     84635.17091466   -92068.40618951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.14894114
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74654622 eV

  energy without entropy =    -1002.74654622  energy(sigma->0) =    -1002.74654622


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




--------------------------------------- Iteration      2(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4265: real time      0.4275
    SETDIJ:  cpu time      1.8591: real time      1.8635
    TRIAL :  cpu time      2.0045: real time      2.0095
    CORREC:  cpu time      3.2889: real time      3.2969
    CHARGE:  cpu time      0.1713: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time      7.7514: real time      7.7703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2336747E-06  (-0.7094494E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1418030 magnetization      -0.0681919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.92887532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64915565
  PAW double counting   =     84635.18610345   -92068.41599273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.15277711
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74654599 eV

  energy without entropy =    -1002.74654599  energy(sigma->0) =    -1002.74654599


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




--------------------------------------- Iteration      2(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4501: real time      0.4512
    SETDIJ:  cpu time      1.9393: real time      1.9439
    TRIAL :  cpu time      2.1819: real time      2.1917
    CORREC:  cpu time      3.2944: real time      3.3049
    CHARGE:  cpu time      0.1662: real time      0.1667
    --------------------------------------------
      LOOP:  cpu time      8.0326: real time      8.0596

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2097513E-06  (-0.6095157E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1416941 magnetization      -0.0681949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.92785239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64901468
  PAW double counting   =     84635.19694776   -92068.42168522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.15881068
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74654578 eV

  energy without entropy =    -1002.74654578  energy(sigma->0) =    -1002.74654578


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




--------------------------------------- Iteration      2(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4378: real time      0.4391
    SETDIJ:  cpu time      1.8658: real time      1.8710
    TRIAL :  cpu time      2.0049: real time      2.0109
    CORREC:  cpu time      3.3605: real time      3.3699
    CHARGE:  cpu time      0.1824: real time      0.1830
    --------------------------------------------
      LOOP:  cpu time      7.8528: real time      7.8753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1396256E-06  (-0.5706154E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1415939 magnetization      -0.0681976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.92566130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64883061
  PAW double counting   =     84635.20572521   -92068.42569598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.16558425
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74654564 eV

  energy without entropy =    -1002.74654564  energy(sigma->0) =    -1002.74654564


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




--------------------------------------- Iteration      2(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4417: real time      0.4430
    SETDIJ:  cpu time      1.8587: real time      1.8637
    TRIAL :  cpu time      2.0081: real time      2.0141
    CORREC:  cpu time      3.2553: real time      3.2651
    CHARGE:  cpu time      0.1642: real time      0.1646
    --------------------------------------------
      LOOP:  cpu time      7.7288: real time      7.7517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5013135E-07  (-0.5673533E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1414991 magnetization      -0.0682002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.92277792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64861843
  PAW double counting   =     84635.21350232   -92068.42903817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.17269033
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74654559 eV

  energy without entropy =    -1002.74654559  energy(sigma->0) =    -1002.74654559


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




--------------------------------------- Iteration      2(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4266: real time      0.4278
    SETDIJ:  cpu time      1.8518: real time      1.8569
    TRIAL :  cpu time      2.0215: real time      2.0276
    CORREC:  cpu time      3.3536: real time      3.3632
    CHARGE:  cpu time      0.1636: real time      0.1640
    --------------------------------------------
      LOOP:  cpu time      7.8182: real time      7.8407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5212496E-07  (-0.5835693E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1414080 magnetization      -0.0682027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.91938478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64838282
  PAW double counting   =     84635.22081813   -92068.43217477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.18002711
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74654564 eV

  energy without entropy =    -1002.74654564  energy(sigma->0) =    -1002.74654564


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




--------------------------------------- Iteration      2(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4966: real time      0.4980
    SETDIJ:  cpu time      1.8955: real time      1.9008
    TRIAL :  cpu time      2.0307: real time      2.0368
    CORREC:  cpu time      3.2956: real time      3.3048
    CHARGE:  cpu time      0.1826: real time      0.1834
    --------------------------------------------
      LOOP:  cpu time      7.9023: real time      7.9250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1691369E-06  (-0.6042790E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1413213 magnetization      -0.0682050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.91558483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64812677
  PAW double counting   =     84635.22795007   -92068.43534640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.18753150
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74654581 eV

  energy without entropy =    -1002.74654581  energy(sigma->0) =    -1002.74654581


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




--------------------------------------- Iteration      2(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4427: real time      0.4438
    SETDIJ:  cpu time      1.8540: real time      1.8591
    TRIAL :  cpu time      2.0382: real time      2.0444
    CORREC:  cpu time      3.3014: real time      3.3110
    CHARGE:  cpu time      0.1639: real time      0.1643
    --------------------------------------------
      LOOP:  cpu time      7.8015: real time      7.8240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2726156E-06  (-0.6127264E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1412411 magnetization      -0.0682072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.91155214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64785844
  PAW double counting   =     84635.23497289   -92068.43867069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.19499465
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74654608 eV

  energy without entropy =    -1002.74654608  energy(sigma->0) =    -1002.74654608


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




--------------------------------------- Iteration      2(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4294: real time      0.4308
    SETDIJ:  cpu time      1.8567: real time      1.8618
    TRIAL :  cpu time      2.0118: real time      2.0178
    CORREC:  cpu time      3.2623: real time      3.2715
    CHARGE:  cpu time      0.1637: real time      0.1642
    --------------------------------------------
      LOOP:  cpu time      7.7246: real time      7.7474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3356254E-06  (-0.6154555E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1411674 magnetization      -0.0682093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.90751463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64759060
  PAW double counting   =     84635.24174941   -92068.44210408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.20210780
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74654642 eV

  energy without entropy =    -1002.74654642  energy(sigma->0) =    -1002.74654642


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




--------------------------------------- Iteration      2(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4299: real time      0.4312
    SETDIJ:  cpu time      1.8589: real time      1.8641
    TRIAL :  cpu time      2.0371: real time      2.0432
    CORREC:  cpu time      3.3619: real time      3.3711
    CHARGE:  cpu time      0.1661: real time      0.1665
    --------------------------------------------
      LOOP:  cpu time      7.8551: real time      7.8774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3724854E-06  (-0.6341160E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1410976 magnetization      -0.0682111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.90361639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64733089
  PAW double counting   =     84635.24822268   -92068.44557392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.20875012
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74654679 eV

  energy without entropy =    -1002.74654679  energy(sigma->0) =    -1002.74654679


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




--------------------------------------- Iteration      2(  32)  ---------------------------------------


    POTLOK:  cpu time      0.5075: real time      0.5087
    SETDIJ:  cpu time      1.8928: real time      1.8973
    TRIAL :  cpu time      2.0248: real time      2.0300
    CORREC:  cpu time      3.2951: real time      3.3031
    CHARGE:  cpu time      0.1642: real time      0.1646
    --------------------------------------------
      LOOP:  cpu time      7.8855: real time      7.9049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4329195E-06  (-0.6635873E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1410306 magnetization      -0.0682127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.89985368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64707747
  PAW double counting   =     84635.25458023   -92068.44914599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.21504533
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74654722 eV

  energy without entropy =    -1002.74654722  energy(sigma->0) =    -1002.74654722


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




--------------------------------------- Iteration      2(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4329: real time      0.4339
    SETDIJ:  cpu time      1.8797: real time      1.8841
    TRIAL :  cpu time      2.0630: real time      2.0681
    CORREC:  cpu time      3.3216: real time      3.3296
    CHARGE:  cpu time      0.1636: real time      0.1640
    --------------------------------------------
      LOOP:  cpu time      7.8620: real time      7.8810

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5129405E-06  (-0.6903065E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1409675 magnetization      -0.0682141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.89625402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64683053
  PAW double counting   =     84635.26094798   -92068.45289137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.22102094
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74654773 eV

  energy without entropy =    -1002.74654773  energy(sigma->0) =    -1002.74654773


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




--------------------------------------- Iteration      2(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4327: real time      0.4338
    SETDIJ:  cpu time      1.8513: real time      1.8556
    TRIAL :  cpu time      2.0035: real time      2.0086
    CORREC:  cpu time      3.2632: real time      3.2712
    CHARGE:  cpu time      0.1644: real time      0.1648
    --------------------------------------------
      LOOP:  cpu time      7.7161: real time      7.7353

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5855545E-06  (-0.7102655E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1409096 magnetization      -0.0682151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.89290710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64659474
  PAW double counting   =     84635.26731342   -92068.45681990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.22656957
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74654832 eV

  energy without entropy =    -1002.74654832  energy(sigma->0) =    -1002.74654832


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




--------------------------------------- Iteration      2(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4285: real time      0.4295
    SETDIJ:  cpu time      1.8661: real time      1.8705
    TRIAL :  cpu time      2.0392: real time      2.0443
    CORREC:  cpu time      3.5823: real time      3.5910
    CHARGE:  cpu time      0.1678: real time      0.1682
    --------------------------------------------
      LOOP:  cpu time      8.0850: real time      8.1047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6404734E-06  (-0.7222055E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1408582 magnetization      -0.0682159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.88991152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64637585
  PAW double counting   =     84635.27362292   -92068.46092263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.23155367
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74654896 eV

  energy without entropy =    -1002.74654896  energy(sigma->0) =    -1002.74654896


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




--------------------------------------- Iteration      2(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4482: real time      0.4493
    SETDIJ:  cpu time      1.8650: real time      1.8694
    TRIAL :  cpu time      2.0905: real time      2.0956
    CORREC:  cpu time      3.2910: real time      3.2990
    CHARGE:  cpu time      0.1644: real time      0.1648
    --------------------------------------------
      LOOP:  cpu time      7.8602: real time      7.8796

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6788614E-06  (-0.7222437E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1408142 magnetization      -0.0682165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.88734186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64617857
  PAW double counting   =     84635.27978418   -92068.46514168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.23586893
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74654964 eV

  energy without entropy =    -1002.74654964  energy(sigma->0) =    -1002.74654964


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




--------------------------------------- Iteration      2(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4413: real time      0.4424
    SETDIJ:  cpu time      1.8642: real time      1.8686
    TRIAL :  cpu time      2.0733: real time      2.0784
    CORREC:  cpu time      3.2858: real time      3.2938
    CHARGE:  cpu time      0.1642: real time      0.1646
    --------------------------------------------
      LOOP:  cpu time      7.8302: real time      7.8493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6941118E-06  (-0.7114324E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1407780 magnetization      -0.0682168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.88525314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64600707
  PAW double counting   =     84635.28566665   -92068.46936788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.23944311
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74655033 eV

  energy without entropy =    -1002.74655033  energy(sigma->0) =    -1002.74655033


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




--------------------------------------- Iteration      2(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4310: real time      0.4320
    SETDIJ:  cpu time      1.8639: real time      1.8683
    TRIAL :  cpu time      2.0109: real time      2.0159
    CORREC:  cpu time      3.2610: real time      3.2690
    CHARGE:  cpu time      0.1703: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time      7.7385: real time      7.7573

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6889750E-06  (-0.6893587E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1407498 magnetization      -0.0682170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.88365718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64586298
  PAW double counting   =     84635.29120065   -92068.47353592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.24226164
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74655102 eV

  energy without entropy =    -1002.74655102  energy(sigma->0) =    -1002.74655102


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




--------------------------------------- Iteration      2(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4686: real time      0.4697
    SETDIJ:  cpu time      1.8927: real time      1.8972
    TRIAL :  cpu time      2.0442: real time      2.0493
    CORREC:  cpu time      3.3330: real time      3.3412
    CHARGE:  cpu time      0.1650: real time      0.1654
    --------------------------------------------
      LOOP:  cpu time      7.9043: real time      7.9239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6630289E-06  (-0.6587668E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1407291 magnetization      -0.0682170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.88253905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64574654
  PAW double counting   =     84635.29630741   -92068.47756311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.24434355
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74655168 eV

  energy without entropy =    -1002.74655168  energy(sigma->0) =    -1002.74655168


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




--------------------------------------- Iteration      2(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4564: real time      0.4575
    SETDIJ:  cpu time      1.8754: real time      1.8798
    TRIAL :  cpu time      2.0548: real time      2.0599
    CORREC:  cpu time      3.2712: real time      3.2792
    CHARGE:  cpu time      0.1730: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time      7.8318: real time      7.8511

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6214832E-06  (-0.6229339E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1407155 magnetization      -0.0682170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.88185211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64565598
  PAW double counting   =     84635.30095313   -92068.48139845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.24575094
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74655231 eV

  energy without entropy =    -1002.74655231  energy(sigma->0) =    -1002.74655231


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




--------------------------------------- Iteration      2(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4931: real time      0.4943
    SETDIJ:  cpu time      1.8572: real time      1.8616
    TRIAL :  cpu time      2.0101: real time      2.0151
    CORREC:  cpu time      3.2552: real time      3.2631
    CHARGE:  cpu time      0.1643: real time      0.1647
    --------------------------------------------
      LOOP:  cpu time      7.7808: real time      7.8002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5706825E-06  (-0.5859917E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1407082 magnetization      -0.0682168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.88153493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64558845
  PAW double counting   =     84635.30516236   -92068.48504144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.24656740
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74655288 eV

  energy without entropy =    -1002.74655288  energy(sigma->0) =    -1002.74655288


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




--------------------------------------- Iteration      2(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4350: real time      0.4360
    SETDIJ:  cpu time      1.8712: real time      1.8756
    TRIAL :  cpu time      2.0094: real time      2.0144
    CORREC:  cpu time      3.2628: real time      3.2708
    CHARGE:  cpu time      0.1690: real time      0.1694
    --------------------------------------------
      LOOP:  cpu time      7.7485: real time      7.7675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5201582E-06  (-0.5516354E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1407062 magnetization      -0.0682164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.88151184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64553973
  PAW double counting   =     84635.30891682   -92068.48844395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.24689424
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74655340 eV

  energy without entropy =    -1002.74655340  energy(sigma->0) =    -1002.74655340


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




--------------------------------------- Iteration      2(  43)  ---------------------------------------


    POTLOK:  cpu time      0.5027: real time      0.5039
    SETDIJ:  cpu time      1.8934: real time      1.8978
    TRIAL :  cpu time      2.0730: real time      2.0782
    CORREC:  cpu time      3.3917: real time      3.4033
    CHARGE:  cpu time      0.1639: real time      0.1646
    --------------------------------------------
      LOOP:  cpu time      8.0255: real time      8.0489

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4753529E-06  (-0.5156774E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1407090 magnetization      -0.0682160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.88171489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64550600
  PAW double counting   =     84635.31225747   -92068.49161503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.24682750
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74655387 eV

  energy without entropy =    -1002.74655387  energy(sigma->0) =    -1002.74655387


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




--------------------------------------- Iteration      2(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4381: real time      0.4391
    SETDIJ:  cpu time      1.8501: real time      1.8552
    TRIAL :  cpu time      2.0122: real time      2.0181
    CORREC:  cpu time      3.2814: real time      3.2909
    CHARGE:  cpu time      0.1961: real time      0.1966
    --------------------------------------------
      LOOP:  cpu time      7.7787: real time      7.8011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4275207E-06  (-0.4924948E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1407160 magnetization      -0.0682154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.88208128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64548438
  PAW double counting   =     84635.31517337   -92068.49452044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.24645042
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74655430 eV

  energy without entropy =    -1002.74655430  energy(sigma->0) =    -1002.74655430


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




--------------------------------------- Iteration      2(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4480: real time      0.4494
    SETDIJ:  cpu time      1.8638: real time      1.8690
    TRIAL :  cpu time      2.0097: real time      2.0156
    CORREC:  cpu time      3.2583: real time      3.2675
    CHARGE:  cpu time      0.1642: real time      0.1647
    --------------------------------------------
      LOOP:  cpu time      7.7451: real time      7.7676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4056346E-06  (-0.4866453E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1407271 magnetization      -0.0682147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.88255499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64547090
  PAW double counting   =     84635.31782753   -92068.49730364
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.24583458
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74655471 eV

  energy without entropy =    -1002.74655471  energy(sigma->0) =    -1002.74655471


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




--------------------------------------- Iteration      2(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4325: real time      0.4338
    SETDIJ:  cpu time      1.8505: real time      1.8555
    TRIAL :  cpu time      2.0062: real time      2.0120
    CORREC:  cpu time      3.2799: real time      3.2879
    CHARGE:  cpu time      0.1643: real time      0.1647
    --------------------------------------------
      LOOP:  cpu time      7.7343: real time      7.7551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4156464E-06  (-0.4823588E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1407421 magnetization      -0.0682139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.88308868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64546186
  PAW double counting   =     84635.32034761   -92068.50008467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.24503131
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74655512 eV

  energy without entropy =    -1002.74655512  energy(sigma->0) =    -1002.74655512


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




--------------------------------------- Iteration      2(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4334: real time      0.4345
    SETDIJ:  cpu time      1.9837: real time      1.9884
    TRIAL :  cpu time      2.2126: real time      2.2264
    CORREC:  cpu time      3.2926: real time      3.3020
    CHARGE:  cpu time      0.1779: real time      0.1784
    --------------------------------------------
      LOOP:  cpu time      8.1010: real time      8.1308

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4211906E-06  (-0.4301149E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1407558 magnetization      -0.0682129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.88365583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64545687
  PAW double counting   =     84635.32254211   -92068.50267701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.24406177
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74655554 eV

  energy without entropy =    -1002.74655554  energy(sigma->0) =    -1002.74655554


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




--------------------------------------- Iteration      2(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4455: real time      0.4470
    SETDIJ:  cpu time      1.8565: real time      1.8615
    TRIAL :  cpu time      2.0188: real time      2.0248
    CORREC:  cpu time      3.3714: real time      3.3811
    CHARGE:  cpu time      0.1780: real time      0.1784
    --------------------------------------------
      LOOP:  cpu time      7.8714: real time      7.8942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3245368E-06  (-0.1773957E-05)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1408339 magnetization      -0.0682082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.88404632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64545192
  PAW double counting   =     84635.32414133   -92068.50465424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.24328863
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74655587 eV

  energy without entropy =    -1002.74655587  energy(sigma->0) =    -1002.74655587


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




--------------------------------------- Iteration      2(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4290: real time      0.4301
    SETDIJ:  cpu time      1.8459: real time      1.8510
    TRIAL :  cpu time      2.0054: real time      2.0114
    CORREC:  cpu time      3.2729: real time      3.2824
    CHARGE:  cpu time      0.1641: real time      0.1645
    --------------------------------------------
      LOOP:  cpu time      7.7184: real time      7.7407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2635090E-05  (-0.3869845E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1408534 magnetization      -0.0682074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.88617370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64542994
  PAW double counting   =     84635.33151154   -92068.51425846
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.23890790
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74655850 eV

  energy without entropy =    -1002.74655850  energy(sigma->0) =    -1002.74655850


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




--------------------------------------- Iteration      2(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4313: real time      0.4325
    SETDIJ:  cpu time      1.8708: real time      1.8759
    TRIAL :  cpu time      2.0311: real time      2.0372
    CORREC:  cpu time      2.8538: real time      2.8615
    CHARGE:  cpu time      0.1746: real time      0.1750
    --------------------------------------------
      LOOP:  cpu time      7.3624: real time      7.3834

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4282920E-06  ( 0.1425433E-05)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1409379 magnetization      -0.0682039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.88615277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64541479
  PAW double counting   =     84635.33269102   -92068.51605831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.23829375
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74655893 eV

  energy without entropy =    -1002.74655893  energy(sigma->0) =    -1002.74655893


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




--------------------------------------- Iteration      2(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4981: real time      0.4996
    SETDIJ:  cpu time      2.1367: real time      2.1425
    TRIAL :  cpu time      2.0285: real time      2.0345
    CORREC:  cpu time      3.2785: real time      3.2877
    CHARGE:  cpu time      0.1688: real time      0.1694
    --------------------------------------------
      LOOP:  cpu time      8.1131: real time      8.1368

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2063607E-05  (-0.6690737E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1409554 magnetization      -0.0682029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.88618475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64535298
  PAW double counting   =     84635.33559226   -92068.52165047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.23551110
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74656099 eV

  energy without entropy =    -1002.74656099  energy(sigma->0) =    -1002.74656099


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




--------------------------------------- Iteration      2(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4402: real time      0.4415
    SETDIJ:  cpu time      1.8637: real time      1.8688
    TRIAL :  cpu time      2.0652: real time      2.0714
    CORREC:  cpu time      2.8207: real time      2.8282
    CHARGE:  cpu time      0.1642: real time      0.1649
    --------------------------------------------
      LOOP:  cpu time      7.3551: real time      7.3765

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7584458E-06  ( 0.3306337E-05)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1410051 magnetization      -0.0682002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.88599860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64533119
  PAW double counting   =     84635.33546395   -92068.52209182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.23510655
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74656175 eV

  energy without entropy =    -1002.74656175  energy(sigma->0) =    -1002.74656175


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




--------------------------------------- Iteration      2(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4338: real time      0.4348
    SETDIJ:  cpu time      1.8675: real time      1.8727
    TRIAL :  cpu time      2.0167: real time      2.0227
    CORREC:  cpu time      3.2673: real time      3.2768
    CHARGE:  cpu time      0.1639: real time      0.1643
    --------------------------------------------
      LOOP:  cpu time      7.7504: real time      7.7725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1009917E-05  (-0.1803992E-05)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1412078 magnetization      -0.0681903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.88526309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64525834
  PAW double counting   =     84635.33738424   -92068.52565534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.23412700
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74656276 eV

  energy without entropy =    -1002.74656276  energy(sigma->0) =    -1002.74656276


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




--------------------------------------- Iteration      2(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4329: real time      0.4343
    SETDIJ:  cpu time      1.8669: real time      1.8721
    TRIAL :  cpu time      2.0380: real time      2.0439
    CORREC:  cpu time      3.3583: real time      3.3677
    CHARGE:  cpu time      0.1721: real time      0.1727
    --------------------------------------------
      LOOP:  cpu time      7.8693: real time      7.8919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1772860E-05  (-0.5079336E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1412229 magnetization      -0.0681894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.88184046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64495120
  PAW double counting   =     84635.34258832   -92068.53759278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.23051089
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74656454 eV

  energy without entropy =    -1002.74656454  energy(sigma->0) =    -1002.74656454


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




--------------------------------------- Iteration      2(  55)  ---------------------------------------


    POTLOK:  cpu time      0.5038: real time      0.5053
    SETDIJ:  cpu time      1.9522: real time      1.9576
    TRIAL :  cpu time      2.0250: real time      2.0310
    CORREC:  cpu time      3.2904: real time      3.2997
    CHARGE:  cpu time      0.1637: real time      0.1643
    --------------------------------------------
      LOOP:  cpu time      7.9364: real time      7.9591

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4700996E-06  (-0.2900646E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1412642 magnetization      -0.0681872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.88143312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64492123
  PAW double counting   =     84635.34264903   -92068.53818739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.23035484
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74656501 eV

  energy without entropy =    -1002.74656501  energy(sigma->0) =    -1002.74656501


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




--------------------------------------- Iteration      2(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4361: real time      0.4374
    SETDIJ:  cpu time      1.8825: real time      1.8877
    TRIAL :  cpu time      2.0635: real time      2.0698
    CORREC:  cpu time     13.0881: real time     13.1253
    CHARGE:  cpu time      0.1638: real time      0.1642
    --------------------------------------------
      LOOP:  cpu time     17.6348: real time     17.6883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2763554E-06  (-0.2262283E-05)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1419207 magnetization      -0.0681502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.87993316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64482946
  PAW double counting   =     84635.34232669   -92068.53928597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.23034238
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74656528 eV

  energy without entropy =    -1002.74656528  energy(sigma->0) =    -1002.74656528


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




--------------------------------------- Iteration      2(  57)  ---------------------------------------


    POTLOK:  cpu time      0.5003: real time      0.5017
    SETDIJ:  cpu time      1.9572: real time      1.9626
    TRIAL :  cpu time      2.0503: real time      2.0565
    CORREC:  cpu time      3.4000: real time      3.4099
    CHARGE:  cpu time      0.1642: real time      0.1646
    --------------------------------------------
      LOOP:  cpu time      8.0730: real time      8.0965

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3477908E-05  (-0.5811928E-05)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1419295 magnetization      -0.0681500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.85586139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64335480
  PAW double counting   =     84635.34104250   -92068.56070623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.23023157
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74656180 eV

  energy without entropy =    -1002.74656180  energy(sigma->0) =    -1002.74656180


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




--------------------------------------- Iteration      2(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4470: real time      0.4482
    SETDIJ:  cpu time      1.8788: real time      1.8840
    TRIAL :  cpu time      2.0500: real time      2.0561
    CORREC:  cpu time      3.2836: real time      3.2931
    CHARGE:  cpu time      0.1644: real time      0.1648
    --------------------------------------------
      LOOP:  cpu time      7.8248: real time      7.8477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5696260E-05  (-0.1133156E-05)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1419471 magnetization      -0.0681487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.85533837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64332239
  PAW double counting   =     84635.34090933   -92068.56091506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.23038588
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74656750 eV

  energy without entropy =    -1002.74656750  energy(sigma->0) =    -1002.74656750


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




--------------------------------------- Iteration      2(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4581
    SETDIJ:  cpu time      1.8634: real time      1.8685
    TRIAL :  cpu time      2.0304: real time      2.0365
    CORREC:  cpu time      3.2713: real time      3.2807
    CHARGE:  cpu time      0.1637: real time      0.1641
    --------------------------------------------
      LOOP:  cpu time      7.7867: real time      7.8095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9711075E-06  (-0.1551704E-06)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1419617 magnetization      -0.0681481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.85411745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64326151
  PAW double counting   =     84635.33949380   -92068.56015742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.23088900
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74656847 eV

  energy without entropy =    -1002.74656847  energy(sigma->0) =    -1002.74656847


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




--------------------------------------- Iteration      2(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4358: real time      0.4368
    SETDIJ:  cpu time      1.8649: real time      1.8700
    TRIAL :  cpu time      2.0122: real time      2.0184
    CORREC:  cpu time      3.3028: real time      3.3124
    EDDIAG:  cpu time      0.5513: real time      0.5529
    CHARGE:  cpu time      0.1624: real time      0.1627
    --------------------------------------------
      LOOP:  cpu time      8.3303: real time      8.3547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9415089E-08  (-0.5163769E-07)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1419748 magnetization      -0.0681477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.44017072
  Ewald energy   TEWEN  =     -6903.80117225
  -Hartree energ DENC   =    -62843.85299259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64320887
  PAW double counting   =     84635.33806941   -92068.55927004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.23142421
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74656848 eV

  energy without entropy =    -1002.74656848  energy(sigma->0) =    -1002.74656848


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


  average scaling for gradient   0.6412


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.2942       2 -54.7792       3 -51.7585       4 -55.1542       5 -55.1323
       6 -50.6701       7 -50.6116       8 -52.0262       9 -50.2457      10-103.6717
      11-105.1405      12-103.9527      13-104.8431      14-105.3465      15-103.9000
      16-105.2058      17-106.2696      18-105.7315      19-105.4356      20-105.4672
      21-105.2684      22-104.2802      23-105.3900      24 -85.3549      25 -85.4617
      26 -86.2882      27 -85.1934      28 -85.3460      29 -85.6403      30 -85.2260
      31 -83.8131      32 -87.2173      33 -85.5346      34 -84.4288      35 -85.2508
      36 -85.4996      37 -86.2324      38-125.9684      39-122.8819      40-125.6389
      41-126.4847      42-127.7134      43-125.5124      44-125.3935      45-124.9328
      46-122.3226      47-123.3066      48-127.2992      49-125.3076      50-125.5625
      51-125.5479      52-125.2990      53-124.8911      54-124.2434      55-123.0499
      56-123.2681      57-122.5185      58-125.3757      59-126.5266      60-127.2429
      61-125.4492      62-125.4735      63-125.2990      64-124.2283      65-125.2423
      66-125.1335      67-125.1669      68-125.4231      69-122.5579      70-125.5315
      71-127.7390      72-122.4760      73-126.2114      74-123.5833      75-123.0516
      76-125.0358      77-127.5708      78-126.8459      79-126.6780      80-122.7873
      81-126.9068      82-124.2830      83-122.5166      84-125.8617      85-123.5645
      86-125.3585      87-125.8151      88-125.4611      89-125.5134      90-124.0394
      91-125.5290      92-123.6905      93-123.1055      94-126.7536      95-127.0865
      96-125.4287      97-125.3200      98-123.9716      99-124.8966     100-125.9752
     101-124.9466     102-126.8609     103-126.6841     104-127.0685     105-122.2319
     106-123.8256     107-125.5642     108-124.6988     109-123.2374
 
 
 
 E-fermi :   0.3879     XC(G=0):  -6.8022     alpha+bet : -6.2446

 Fermi energy:         0.3879153210

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1040      1.00000
      2    -141.0917      1.00000
      3    -140.7273      1.00000
      4    -137.9616      1.00000
      5    -137.6812      1.00000
      6    -136.6019      1.00000
      7    -136.5389      1.00000
      8    -136.1760      1.00000
      9    -113.5310      1.00000
     10    -107.0939      1.00000
     11    -106.5561      1.00000
     12    -106.2924      1.00000
     13    -106.2604      1.00000
     14    -106.2121      1.00000
     15    -106.1714      1.00000
     16    -106.0876      1.00000
     17    -106.0267      1.00000
     18    -105.9624      1.00000
     19    -105.6667      1.00000
     20    -105.1026      1.00000
     21    -104.7787      1.00000
     22    -104.7231      1.00000
     23    -104.4930      1.00000
     24     -95.3473      1.00000
     25     -95.3412      1.00000
     26     -95.3250      1.00000
     27     -95.3112      1.00000
     28     -95.2993      1.00000
     29     -95.2830      1.00000
     30     -94.9760      1.00000
     31     -94.9436      1.00000
     32     -94.9233      1.00000
     33     -92.2558      1.00000
     34     -92.1449      1.00000
     35     -92.1303      1.00000
     36     -91.9788      1.00000
     37     -91.8610      1.00000
     38     -91.8473      1.00000
     39     -90.8245      1.00000
     40     -90.8176      1.00000
     41     -90.8058      1.00000
     42     -90.7852      1.00000
     43     -90.7521      1.00000
     44     -90.7229      1.00000
     45     -90.4020      1.00000
     46     -90.3936      1.00000
     47     -90.3795      1.00000
     48     -69.5088      1.00000
     49     -69.4474      1.00000
     50     -69.4318      1.00000
     51     -66.8660      1.00000
     52     -66.8127      1.00000
     53     -66.7873      1.00000
     54     -66.3074      1.00000
     55     -66.2953      1.00000
     56     -66.2507      1.00000
     57     -66.0679      1.00000
     58     -66.0211      1.00000
     59     -66.0208      1.00000
     60     -65.9981      1.00000
     61     -65.9704      1.00000
     62     -65.9675      1.00000
     63     -65.9526      1.00000
     64     -65.9452      1.00000
     65     -65.9213      1.00000
     66     -65.9118      1.00000
     67     -65.9000      1.00000
     68     -65.8655      1.00000
     69     -65.8531      1.00000
     70     -65.8381      1.00000
     71     -65.8068      1.00000
     72     -65.7582      1.00000
     73     -65.7546      1.00000
     74     -65.7299      1.00000
     75     -65.7051      1.00000
     76     -65.7037      1.00000
     77     -65.6371      1.00000
     78     -65.4165      1.00000
     79     -65.3996      1.00000
     80     -65.3688      1.00000
     81     -64.8834      1.00000
     82     -64.8462      1.00000
     83     -64.7622      1.00000
     84     -64.5559      1.00000
     85     -64.5102      1.00000
     86     -64.4988      1.00000
     87     -64.4520      1.00000
     88     -64.4501      1.00000
     89     -64.4041      1.00000
     90     -64.2595      1.00000
     91     -64.2306      1.00000
     92     -64.1754      1.00000
     93     -26.5764      1.00000
     94     -25.8625      1.00000
     95     -25.7506      1.00000
     96     -25.2757      1.00000
     97     -25.0784      1.00000
     98     -24.9858      1.00000
     99     -24.9608      1.00000
    100     -24.7933      1.00000
    101     -24.7081      1.00000
    102     -24.6740      1.00000
    103     -24.4988      1.00000
    104     -24.4747      1.00000
    105     -24.3699      1.00000
    106     -24.1364      1.00000
    107     -23.8900      1.00000
    108     -23.8443      1.00000
    109     -23.7471      1.00000
    110     -23.3704      1.00000
    111     -23.1706      1.00000
    112     -23.1472      1.00000
    113     -23.1167      1.00000
    114     -23.0879      1.00000
    115     -23.0239      1.00000
    116     -22.9547      1.00000
    117     -22.9441      1.00000
    118     -22.9030      1.00000
    119     -22.7656      1.00000
    120     -22.7368      1.00000
    121     -22.6772      1.00000
    122     -22.5949      1.00000
    123     -22.4604      1.00000
    124     -22.3503      1.00000
    125     -22.2744      1.00000
    126     -22.2076      1.00000
    127     -22.1971      1.00000
    128     -22.1292      1.00000
    129     -22.0917      1.00000
    130     -22.0645      1.00000
    131     -22.0581      1.00000
    132     -22.0376      1.00000
    133     -22.0114      1.00000
    134     -21.9828      1.00000
    135     -21.9000      1.00000
    136     -21.8991      1.00000
    137     -21.8795      1.00000
    138     -21.7210      1.00000
    139     -21.6936      1.00000
    140     -21.6608      1.00000
    141     -21.5457      1.00000
    142     -21.3289      1.00000
    143     -21.1440      1.00000
    144     -20.7812      1.00000
    145     -20.7544      1.00000
    146     -20.7188      1.00000
    147     -20.6249      1.00000
    148     -20.6102      1.00000
    149     -20.3498      1.00000
    150     -20.2914      1.00000
    151     -19.8967      1.00000
    152     -19.8615      1.00000
    153     -19.8509      1.00000
    154     -19.7269      1.00000
    155     -19.4740      1.00000
    156     -19.2622      1.00000
    157     -19.2250      1.00000
    158     -19.0837      1.00000
    159     -18.9540      1.00000
    160     -18.8398      1.00000
    161     -18.7802      1.00000
    162     -18.7492      1.00000
    163     -18.5383      1.00000
    164     -18.3517      1.00000
    165     -15.0379      1.00000
    166     -14.3323      1.00000
    167     -14.0299      1.00000
    168     -13.7667      1.00000
    169     -13.3023      1.00000
    170     -12.7888      1.00000
    171     -12.7604      1.00000
    172     -12.5520      1.00000
    173     -12.3009      1.00000
    174     -12.2065      1.00000
    175     -12.0399      1.00000
    176     -11.8705      1.00000
    177     -11.5990      1.00000
    178     -11.5562      1.00000
    179     -11.4423      1.00000
    180     -11.2519      1.00000
    181     -10.9495      1.00000
    182     -10.7715      1.00000
    183     -10.6288      1.00000
    184     -10.5621      1.00000
    185     -10.4075      1.00000
    186     -10.3803      1.00000
    187     -10.2620      1.00000
    188     -10.1658      1.00000
    189     -10.0480      1.00000
    190     -10.0183      1.00000
    191      -9.9129      1.00000
    192      -9.7744      1.00000
    193      -9.7035      1.00000
    194      -9.6082      1.00000
    195      -9.4890      1.00000
    196      -9.4146      1.00000
    197      -9.3162      1.00000
    198      -9.2406      1.00000
    199      -9.2047      1.00000
    200      -9.0672      1.00000
    201      -8.9899      1.00000
    202      -8.9288      1.00000
    203      -8.9275      1.00000
    204      -8.8672      1.00000
    205      -8.8356      1.00000
    206      -8.8032      1.00000
    207      -8.7786      1.00000
    208      -8.7511      1.00000
    209      -8.6452      1.00000
    210      -8.5857      1.00000
    211      -8.5265      1.00000
    212      -8.4662      1.00000
    213      -8.4479      1.00000
    214      -8.3477      1.00000
    215      -8.2725      1.00000
    216      -8.2080      1.00000
    217      -8.0705      1.00000
    218      -8.0322      1.00000
    219      -7.9337      1.00000
    220      -7.8364      1.00000
    221      -7.7922      1.00000
    222      -7.6929      1.00000
    223      -7.6509      1.00000
    224      -7.6107      1.00000
    225      -7.5934      1.00000
    226      -7.5407      1.00000
    227      -7.4874      1.00000
    228      -7.4699      1.00000
    229      -7.4210      1.00000
    230      -7.3639      1.00000
    231      -7.3395      1.00000
    232      -7.2809      1.00000
    233      -7.2704      1.00000
    234      -7.2252      1.00000
    235      -7.0621      1.00000
    236      -7.0094      1.00000
    237      -6.9099      1.00000
    238      -6.8179      1.00000
    239      -6.7941      1.00000
    240      -6.7547      1.00000
    241      -6.6915      1.00000
    242      -6.6081      1.00000
    243      -6.5774      1.00000
    244      -6.5543      1.00000
    245      -6.4913      1.00000
    246      -6.4645      1.00000
    247      -6.4053      1.00000
    248      -6.3524      1.00000
    249      -6.3269      1.00000
    250      -6.3170      1.00000
    251      -6.2361      1.00000
    252      -6.1866      1.00000
    253      -6.1689      1.00000
    254      -6.1428      1.00000
    255      -6.0851      1.00000
    256      -6.0776      1.00000
    257      -6.0251      1.00000
    258      -6.0061      1.00000
    259      -5.9752      1.00000
    260      -5.9506      1.00000
    261      -5.9258      1.00000
    262      -5.9082      1.00000
    263      -5.8718      1.00000
    264      -5.8617      1.00000
    265      -5.8121      1.00000
    266      -5.7935      1.00000
    267      -5.7612      1.00000
    268      -5.7556      1.00000
    269      -5.7214      1.00000
    270      -5.7127      1.00000
    271      -5.6825      1.00000
    272      -5.6421      1.00000
    273      -5.6150      1.00000
    274      -5.5982      1.00000
    275      -5.5533      1.00000
    276      -5.5467      1.00000
    277      -5.5185      1.00000
    278      -5.5023      1.00000
    279      -5.4987      1.00000
    280      -5.4399      1.00000
    281      -5.4170      1.00000
    282      -5.3959      1.00000
    283      -5.3913      1.00000
    284      -5.3594      1.00000
    285      -5.3338      1.00000
    286      -5.3220      1.00000
    287      -5.3014      1.00000
    288      -5.2969      1.00000
    289      -5.2874      1.00000
    290      -5.2246      1.00000
    291      -5.2166      1.00000
    292      -5.1751      1.00000
    293      -5.1274      1.00000
    294      -5.1113      1.00000
    295      -5.0803      1.00000
    296      -5.0392      1.00000
    297      -5.0128      1.00000
    298      -4.9478      1.00000
    299      -4.9361      1.00000
    300      -4.8791      1.00000
    301      -4.8030      1.00000
    302      -4.7871      1.00000
    303      -4.7395      1.00000
    304      -4.6973      1.00000
    305      -4.6524      1.00000
    306      -4.6137      1.00000
    307      -4.5567      1.00000
    308      -4.5021      1.00000
    309      -4.4680      1.00000
    310      -4.4567      1.00000
    311      -4.4248      1.00000
    312      -4.3896      1.00000
    313      -4.3491      1.00000
    314      -4.3077      1.00000
    315      -4.2863      1.00000
    316      -4.2733      1.00000
    317      -4.2341      1.00000
    318      -4.2174      1.00000
    319      -4.1966      1.00000
    320      -4.1312      1.00000
    321      -4.0840      1.00000
    322      -4.0569      1.00000
    323      -4.0346      1.00000
    324      -4.0106      1.00000
    325      -3.9764      1.00000
    326      -3.9438      1.00000
    327      -3.9141      1.00000
    328      -3.8787      1.00000
    329      -3.8703      1.00000
    330      -3.8366      1.00000
    331      -3.8233      1.00000
    332      -3.7814      1.00000
    333      -3.7659      1.00000
    334      -3.7504      1.00000
    335      -3.7079      1.00000
    336      -3.6974      1.00000
    337      -3.6521      1.00000
    338      -3.6409      1.00000
    339      -3.6164      1.00000
    340      -3.6006      1.00000
    341      -3.5395      1.00000
    342      -3.5045      1.00000
    343      -3.4556      1.00000
    344      -3.4354      1.00000
    345      -3.3665      1.00000
    346      -3.3295      1.00000
    347      -3.2686      1.00000
    348      -3.2191      1.00000
    349      -3.1941      1.00000
    350      -3.1454      1.00000
    351      -3.1266      1.00000
    352      -3.0540      1.00000
    353      -3.0159      1.00000
    354      -2.9748      1.00000
    355      -2.8884      1.00000
    356      -2.8577      1.00000
    357      -2.8331      1.00000
    358      -2.7487      1.00000
    359      -2.7481      1.00000
    360      -2.7276      1.00000
    361      -2.6766      1.00000
    362      -2.6333      1.00000
    363      -2.5460      1.00000
    364      -2.4709      1.00000
    365      -2.4544      1.00000
    366      -2.4130      1.00000
    367      -2.3588      1.00000
    368      -2.2968      1.00000
    369      -2.2641      1.00000
    370      -2.1421      1.00000
    371      -2.0788      1.00000
    372      -1.8473      1.00000
    373      -1.7422      1.00000
    374      -1.7295      1.00000
    375      -1.5982      1.00000
    376      -1.5416      1.00000
    377      -1.4658      1.00000
    378      -1.4188      1.00000
    379      -1.2489      1.00000
    380      -0.9853      1.00000
    381      -0.3057      1.00000
    382      -0.2860      1.00000
    383      -0.2613      1.00000
    384      -0.2354      1.00000
    385      -0.2228      1.00000
    386      -0.0747      1.00000
    387       3.2250      0.00000
    388       3.8920      0.00000
    389       4.0380      0.00000
    390       4.1908      0.00000
    391       4.4231      0.00000
    392       4.6014      0.00000
    393       4.7323      0.00000
    394       4.9537      0.00000
    395       4.9984      0.00000
    396       5.0230      0.00000
    397       5.0642      0.00000
    398       5.1155      0.00000
    399       5.2950      0.00000
    400       5.3449      0.00000
    401       5.5037      0.00000
    402       5.5783      0.00000
    403       5.5950      0.00000
    404       5.6298      0.00000
    405       5.7343      0.00000
    406       5.7559      0.00000
    407       5.7896      0.00000
    408       5.8600      0.00000
    409       5.9668      0.00000
    410       6.0226      0.00000
    411       6.0470      0.00000
    412       6.0893      0.00000
    413       6.1077      0.00000
    414       6.1753      0.00000
    415       6.1934      0.00000
    416       6.2674      0.00000
    417       6.2834      0.00000
    418       6.3463      0.00000
    419       6.3805      0.00000
    420       6.4005      0.00000
    421       6.4822      0.00000
    422       6.5174      0.00000
    423       6.5538      0.00000
    424       6.6039      0.00000
    425       6.6330      0.00000
    426       6.6924      0.00000
    427       6.7467      0.00000
    428       6.8166      0.00000
    429       6.8486      0.00000
    430       6.8814      0.00000
    431       6.9814      0.00000
    432       6.9917      0.00000
    433       7.0232      0.00000
    434       7.0457      0.00000
    435       7.0731      0.00000
    436       7.1228      0.00000
    437       7.1655      0.00000
    438       7.2271      0.00000
    439       7.2659      0.00000
    440       7.2950      0.00000
    441       7.3340      0.00000
    442       7.3404      0.00000
    443       7.3874      0.00000
    444       7.3992      0.00000
    445       7.4341      0.00000
    446       7.4853      0.00000
    447       7.5237      0.00000
    448       7.5392      0.00000
    449       7.5596      0.00000
    450       7.5931      0.00000
    451       7.6183      0.00000
    452       7.6433      0.00000
    453       7.6615      0.00000
    454       7.7060      0.00000
    455       7.7295      0.00000
    456       7.7589      0.00000
    457       7.8204      0.00000
    458       7.8370      0.00000
    459       7.8484      0.00000
    460       7.8709      0.00000
    461       7.9076      0.00000
    462       7.9160      0.00000
    463       7.9243      0.00000
    464       7.9999      0.00000
    465       8.0473      0.00000
    466       8.0808      0.00000
    467       8.1012      0.00000
    468       8.1102      0.00000
    469       8.1675      0.00000
    470       8.1998      0.00000
    471       8.2296      0.00000
    472       8.2426      0.00000
    473       8.2748      0.00000
    474       8.3201      0.00000
    475       8.3561      0.00000
    476       8.3592      0.00000
    477       8.4037      0.00000
    478       8.4189      0.00000
    479       8.4499      0.00000
    480       8.4812      0.00000
    481       8.5160      0.00000
    482       8.5356      0.00000
    483       8.5653      0.00000
    484       8.6001      0.00000
    485       8.6493      0.00000
    486       8.6681      0.00000
    487       8.6847      0.00000
    488       8.7438      0.00000
    489       8.7783      0.00000
    490       8.8057      0.00000
    491       8.8332      0.00000
    492       8.8352      0.00000
    493       8.9016      0.00000
    494       8.9442      0.00000
    495       8.9574      0.00000
    496       8.9688      0.00000
    497       9.0263      0.00000
    498       9.0427      0.00000
    499       9.1034      0.00000
    500       9.1426      0.00000
    501       9.1599      0.00000
    502       9.1750      0.00000
    503       9.1985      0.00000
    504       9.2558      0.00000
    505       9.2834      0.00000
    506       9.3261      0.00000
    507       9.3597      0.00000
    508       9.3952      0.00000
    509       9.4335      0.00000
    510       9.4662      0.00000
    511       9.5429      0.00000
    512       9.5644      0.00000
    513       9.5857      0.00000
    514       9.6189      0.00000
    515       9.6438      0.00000
    516       9.6722      0.00000
    517       9.7074      0.00000
    518       9.7628      0.00000
    519       9.7958      0.00000
    520       9.8520      0.00000
 Fermi energy:         0.3879153210

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1040      1.00000
      2    -141.0915      1.00000
      3    -140.7273      1.00000
      4    -137.9616      1.00000
      5    -137.6812      1.00000
      6    -136.6020      1.00000
      7    -136.5390      1.00000
      8    -136.1760      1.00000
      9    -113.6060      1.00000
     10    -107.0939      1.00000
     11    -106.5561      1.00000
     12    -106.2924      1.00000
     13    -106.2604      1.00000
     14    -106.2121      1.00000
     15    -106.1714      1.00000
     16    -106.0876      1.00000
     17    -106.0267      1.00000
     18    -105.9624      1.00000
     19    -105.6667      1.00000
     20    -105.1026      1.00000
     21    -104.7787      1.00000
     22    -104.7231      1.00000
     23    -104.4931      1.00000
     24     -95.3473      1.00000
     25     -95.3413      1.00000
     26     -95.3251      1.00000
     27     -95.3115      1.00000
     28     -95.2993      1.00000
     29     -95.2832      1.00000
     30     -94.9759      1.00000
     31     -94.9436      1.00000
     32     -94.9233      1.00000
     33     -92.2558      1.00000
     34     -92.1449      1.00000
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--------------------------------------------------------------------------------------------------------


 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
-80.080  15.951 -16.271   0.021  -0.000   0.017   0.019  -0.001
 15.951   3.731  -6.565  -0.006   0.003  -0.002  -0.006   0.003
-16.271  -6.565  15.471   0.009  -0.004   0.004   0.001   0.002
  0.021  -0.006   0.009 -72.942   0.018   0.033 -63.603   0.015
 -0.000   0.003  -0.004   0.018 -72.945  -0.029   0.015 -63.606
  0.017  -0.002   0.004   0.033  -0.029 -72.932   0.027  -0.024
  0.019  -0.006   0.001 -63.603   0.015   0.027 -55.514   0.012
 -0.001   0.003   0.002   0.015 -63.606  -0.024   0.012 -55.517
  0.014  -0.002   0.004   0.027  -0.024 -63.595   0.022  -0.020
  0.029   0.005  -0.038   8.821   0.014   0.021   5.217   0.013
 -0.017  -0.007   0.037   0.014   8.824  -0.019   0.013   5.221
  0.007  -0.003   0.007   0.021  -0.019   8.835   0.017  -0.015
  0.035  -0.009   0.020   0.011  -0.000   0.021   0.010   0.000
  0.019  -0.006   0.010  -0.006   0.022  -0.000  -0.005   0.019
 -0.005   0.001  -0.003  -0.013  -0.006  -0.007  -0.011  -0.005
 -0.031   0.008  -0.020  -0.000   0.012  -0.006   0.000   0.010
  0.005  -0.003   0.009  -0.023  -0.000   0.011  -0.020   0.000
 -0.031   0.009  -0.010  -0.006   0.001  -0.019  -0.006   0.001
 -0.020   0.004  -0.002   0.006  -0.021   0.001   0.007  -0.020
  0.004  -0.001   0.003   0.010   0.008   0.004   0.010   0.009
  0.027  -0.008   0.011   0.001  -0.009   0.010   0.001  -0.007
 -0.006   0.003  -0.003   0.020   0.002  -0.010   0.019   0.001
  0.027  -0.005   0.007   0.001  -0.001   0.018  -0.001  -0.001
  0.021   0.000   0.001  -0.009   0.021  -0.001  -0.009   0.019
 -0.003   0.001  -0.001  -0.009  -0.012  -0.002  -0.007  -0.012
 -0.023   0.006  -0.007  -0.001   0.005  -0.016  -0.001   0.004
  0.008  -0.001   0.000  -0.018  -0.003   0.008  -0.016  -0.003
 -0.000  -0.000   0.000  -0.001   0.000   0.001  -0.001   0.000
  0.001   0.000  -0.001  -0.001   0.001   0.000  -0.001   0.001
 -0.001  -0.000   0.002  -0.001  -0.001  -0.000  -0.001  -0.001
 -0.000  -0.000   0.001  -0.000  -0.000   0.001  -0.000  -0.000
 -0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000
  0.001   0.000  -0.004   0.001  -0.001  -0.000   0.001  -0.001
 -0.001  -0.000   0.004  -0.001   0.000  -0.001  -0.000   0.000
  0.001   0.000   0.000   0.002  -0.002  -0.010   0.002  -0.002
 -0.001  -0.001   0.000   0.009  -0.010  -0.007   0.008  -0.008
  0.001   0.002  -0.000   0.002  -0.003   0.002   0.002  -0.002
  0.000   0.001  -0.000   0.005   0.001  -0.006   0.004   0.001
  0.000   0.000  -0.000   0.002   0.009   0.002   0.002   0.008
 -0.002  -0.003   0.001   0.002   0.001   0.007   0.001   0.001
  0.002   0.003  -0.001   0.011  -0.001   0.000   0.009  -0.001
 pseudopotential strength for first ion, spin component:           2
-80.026  15.953 -16.307   0.016   0.004   0.015   0.014   0.003
 15.953   3.761  -6.468  -0.004   0.001  -0.001  -0.004   0.001
-16.307  -6.468  15.989  -0.005   0.007   0.001  -0.004   0.006
  0.016  -0.004  -0.005 -72.982   0.002   0.006 -63.643   0.003
  0.004   0.001   0.007   0.002 -72.991  -0.004   0.003 -63.651
  0.015  -0.001   0.001   0.006  -0.004 -72.988   0.007  -0.005
  0.014  -0.004  -0.004 -63.643   0.003   0.007 -55.547   0.003
  0.003   0.001   0.006   0.003 -63.651  -0.005   0.003 -55.553
  0.012  -0.001   0.002   0.007  -0.005 -63.647   0.008  -0.006
  0.015   0.003   0.001   8.734  -0.006  -0.022   5.157  -0.006
 -0.005  -0.005   0.004  -0.006   8.729   0.024  -0.006   5.152
  0.003  -0.004   0.008  -0.022   0.024   8.713  -0.024   0.025
  0.007   0.011  -0.017   0.013   0.001   0.021   0.011   0.001
  0.002   0.003  -0.006  -0.006   0.018   0.001  -0.006   0.017
 -0.004  -0.002   0.002  -0.013  -0.004  -0.007  -0.012  -0.004
 -0.005  -0.012   0.018   0.001   0.010  -0.001   0.001   0.009
 -0.003   0.005  -0.008  -0.020   0.002   0.009  -0.018   0.002
  0.010  -0.005  -0.016  -0.007  -0.001  -0.016  -0.006  -0.001
  0.002  -0.002  -0.003   0.005  -0.015  -0.001   0.005  -0.013
  0.000   0.000   0.003   0.009   0.004   0.004   0.009   0.004
 -0.013   0.006   0.019  -0.001  -0.006   0.003  -0.001  -0.004
  0.009  -0.003  -0.008   0.015  -0.001  -0.006   0.014  -0.001
 -0.030  -0.015   0.010   0.000   0.000   0.004  -0.001   0.000
 -0.008  -0.003   0.002   0.001   0.003   0.000   0.001   0.003
  0.004   0.003  -0.002  -0.002   0.001  -0.001  -0.001   0.000
  0.033   0.015  -0.010   0.000  -0.000   0.001   0.000  -0.001
 -0.015  -0.005   0.004  -0.002  -0.000   0.001  -0.001  -0.001
 -0.000  -0.000   0.001   0.004  -0.001   0.010   0.003  -0.000
  0.000   0.000  -0.000  -0.007   0.007   0.001  -0.005   0.006
 -0.001  -0.000   0.002  -0.001   0.003  -0.003  -0.001   0.003
 -0.000  -0.000   0.000  -0.001  -0.002   0.006  -0.001  -0.002
  0.000   0.000  -0.000  -0.003  -0.009  -0.002  -0.002  -0.007
  0.001   0.000  -0.002  -0.003   0.003  -0.008  -0.002   0.002
 -0.001  -0.000   0.003  -0.008  -0.001   0.002  -0.007  -0.000
  0.000   0.001  -0.000  -0.006   0.002  -0.020  -0.007   0.002
 -0.001  -0.000  -0.000   0.013  -0.013  -0.001   0.014  -0.014
  0.002   0.001   0.001   0.003  -0.008   0.006   0.003  -0.007
  0.000   0.000   0.001   0.002   0.006  -0.012   0.002   0.006
  0.000  -0.000   0.000   0.006   0.018   0.003   0.006   0.019
 -0.003  -0.001  -0.001   0.007  -0.005   0.017   0.007  -0.005
  0.003   0.002   0.001   0.018   0.002  -0.002   0.019   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.009   1.011  -0.001  -0.132   0.110   0.006   0.141  -0.118  -0.006  -0.004   0.003   0.000  -0.051  -0.008   0.012   0.054
  0.005  -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
  0.001  -0.132   0.000   1.979  -0.014   0.002  -0.001   0.015  -0.002   0.001  -0.000  -0.000   0.037   0.017   0.000   0.005
 -0.001   0.110  -0.000  -0.014   1.992  -0.013   0.015  -0.016   0.013  -0.000   0.001  -0.000   0.004  -0.032   0.033   0.017
 -0.000   0.006   0.000   0.002  -0.013   1.980  -0.002   0.013  -0.003  -0.000  -0.000   0.001  -0.021   0.004  -0.009   0.050
 -0.001   0.141  -0.000  -0.001   0.015  -0.002   0.031  -0.016   0.001  -0.001   0.000  -0.000  -0.040  -0.018  -0.000  -0.006
  0.001  -0.118   0.000   0.015  -0.016   0.013  -0.016   0.048  -0.014   0.000  -0.001   0.000  -0.004   0.034  -0.035  -0.019
  0.000  -0.006  -0.000  -0.002   0.013  -0.003   0.001  -0.014   0.033  -0.000   0.000  -0.001   0.023  -0.005   0.010  -0.055
  0.000  -0.004   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.001   0.000  -0.000   0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -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   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001
 -0.000  -0.051  -0.000   0.037   0.004  -0.021  -0.040  -0.004   0.023   0.001   0.000  -0.000   1.996  -0.002  -0.001   0.004
  0.000  -0.008  -0.000   0.017  -0.032   0.004  -0.018   0.034  -0.005   0.000  -0.001   0.000  -0.002   2.001   0.003   0.004
  0.000   0.012   0.000   0.000   0.033  -0.009  -0.000  -0.035   0.010  -0.000   0.001  -0.000  -0.001   0.003   2.000  -0.004
  0.000   0.054   0.000   0.005   0.017   0.050  -0.006  -0.019  -0.055   0.000   0.000   0.001   0.004   0.004  -0.004   1.999
  0.000  -0.014  -0.000   0.014   0.015  -0.001  -0.015  -0.017   0.001  -0.000   0.000  -0.000  -0.003  -0.003  -0.001   0.001
  0.000  -0.002  -0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.004   0.000   0.001   0.000
  0.000  -0.002   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.005  -0.001  -0.001
  0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.001  -0.004   0.001
  0.000   0.001  -0.000  -0.001   0.002  -0.001   0.001  -0.002   0.001  -0.000   0.000  -0.000   0.000  -0.001   0.001  -0.005
  0.000  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.001  -0.002   0.000  -0.000   0.000   0.000   0.001   0.000   0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001  -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  -0.001   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  -0.001
 -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  -0.002  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.001
  0.000  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.002  -0.001
 -0.000  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.001
  0.000   0.001  -0.000   0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -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  -0.001
 -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  -0.001  -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  -0.001   0.000  -0.000  -0.000
 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   0.972  -0.001  -0.129   0.108  -0.012   0.141  -0.117   0.014  -0.004   0.003  -0.000   0.073   0.029  -0.010  -0.072
 -0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000   0.001
  0.000  -0.129   0.000   0.014  -0.016  -0.003  -0.018   0.016   0.001   0.000  -0.001  -0.000   0.001   0.016   0.010   0.005
 -0.000   0.108  -0.000  -0.016   0.011   0.001   0.016  -0.016   0.001  -0.001  -0.000   0.000   0.005  -0.029   0.019  -0.009
 -0.000  -0.012   0.000  -0.003   0.001  -0.004   0.001   0.001  -0.001  -0.000   0.000  -0.001  -0.022   0.001   0.002   0.028
 -0.000   0.141  -0.000  -0.018   0.016   0.001   0.023  -0.017   0.001  -0.001   0.000  -0.000  -0.002  -0.018  -0.011  -0.005
  0.000  -0.117   0.000   0.016  -0.016   0.001  -0.017   0.021  -0.004   0.000  -0.001   0.000  -0.005   0.031  -0.021   0.010
  0.000   0.014  -0.000   0.001   0.001  -0.001   0.001  -0.004   0.007  -0.000   0.000  -0.000   0.024  -0.001  -0.002  -0.031
 -0.000  -0.004   0.000   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001   0.000   0.000
  0.000   0.003  -0.000  -0.001  -0.000   0.000   0.000  -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  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.001
  0.000   0.073  -0.001   0.001   0.005  -0.022  -0.002  -0.005   0.024   0.000   0.000  -0.001  -0.004   0.001  -0.001  -0.004
  0.000   0.029  -0.000   0.016  -0.029   0.001  -0.018   0.031  -0.001   0.001  -0.001   0.000   0.001  -0.008   0.001  -0.001
 -0.000  -0.010   0.000   0.010   0.019   0.002  -0.011  -0.021  -0.002   0.000   0.001   0.000  -0.001   0.001  -0.008   0.000
 -0.000  -0.072   0.001   0.005  -0.009   0.028  -0.005   0.010  -0.031   0.000  -0.000   0.001  -0.004  -0.001   0.000  -0.003
  0.000   0.033  -0.000   0.025   0.008  -0.011  -0.027  -0.008   0.012   0.001   0.000  -0.000   0.001  -0.000  -0.001  -0.002
  0.000  -0.003   0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.012  -0.001  -0.001   0.001
  0.000  -0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.012  -0.000   0.001
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.012  -0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.001  -0.000   0.012
  0.000  -0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
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 -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000   0.000   0.001
  0.000   0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.002   0.002  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.002  -0.000
 -0.000   0.000  -0.000  -0.000  -0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002
 -0.000  -0.001   0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002  -0.000   0.001
  0.000   0.001  -0.000  -0.002   0.000   0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   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 ----------------------------------------


    FORLOC:  cpu time      0.0045: real time      0.0045
    FORNL :  cpu time      0.3253: real time      0.3262
    STRESS:  cpu time      3.2857: real time      3.2952
    FORCOR:  cpu time      0.4291: real time      0.4301
    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  1016.44017  1016.44017  1016.44017
  Ewald    -136.50117 -1787.73797 -4979.90800  -957.43822  -595.14989 -2329.34378
  Hartree 22768.31826 21410.39719 18665.13654  -969.17020  -523.45141 -2284.64509
  E(xc)   -4579.26611 -4579.28276 -4578.00315    -0.49554     0.36647    -0.32912
  Local  -38033.17839-35023.69873-29095.79661  1932.59015  1114.26705  4614.85557
  n-local   442.92894   429.99368   416.33740     7.58099    -4.12929     2.96352
  augment  3751.86950  3752.33620  3754.94031    -1.16294     0.77855    -0.85124
  Kinetic 14768.83697 14780.87466 14801.23039   -11.55865     6.97324    -2.73606
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.55184    -0.67756     0.37705     0.34559    -0.34528    -0.08621
  in kB      -0.39260    -0.48205     0.26825     0.24587    -0.24565    -0.06134
  external pressure =       -0.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2252.01
      direct lattice vectors                 reciprocal lattice vectors
    13.721462417  0.212723247  0.077582060     0.072240631  0.041184473 -0.000103081
    -6.677301076 11.712190927 -0.116760388    -0.001315934  0.084637589  0.000672203
     0.081993256 -0.109053195 13.891481704    -0.000414515  0.000481384  0.071992787

  length of vectors
    13.723330537 13.482410725 13.892151721     0.083155759  0.084650487  0.071995590


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.709E+03 0.269E+03 -.611E+03   0.710E+03 -.264E+03 0.607E+03   -.166E+00 -.518E+01 0.374E+01
   -.571E+02 0.265E+03 0.251E+03   0.504E+02 -.264E+03 -.249E+03   0.671E+01 -.140E+01 -.238E+01
   -.514E+02 -.259E+03 -.170E+03   0.509E+02 0.270E+03 0.172E+03   0.448E+00 -.111E+02 -.210E+01
   -.178E+03 -.273E+03 0.218E+03   0.179E+03 0.276E+03 -.217E+03   -.131E+00 -.325E+01 -.749E+00
   0.260E+03 0.184E+03 -.637E+01   -.257E+03 -.186E+03 0.162E+01   -.306E+01 0.254E+01 0.476E+01
   -.322E+02 -.263E+03 -.222E+03   0.301E+02 0.263E+03 0.224E+03   0.210E+01 0.376E+00 -.223E+01
   -.263E+03 -.151E+03 0.239E+03   0.265E+03 0.152E+03 -.241E+03   -.226E+01 -.123E+01 0.125E+01
   -.216E+02 0.371E+03 0.292E+03   0.117E+02 -.362E+03 -.284E+03   0.988E+01 -.796E+01 -.824E+01
   0.109E+02 0.314E+03 0.195E+03   -.952E+01 -.312E+03 -.193E+03   -.125E+01 -.177E+01 -.180E+01
   -.137E+03 -.141E+03 0.105E+03   0.136E+03 0.134E+03 -.108E+03   0.824E+00 0.634E+01 0.297E+01
   0.385E+02 0.243E+03 0.128E+03   -.258E+02 -.244E+03 -.129E+03   -.126E+02 0.125E+01 0.109E+01
   -.233E+03 -.810E+02 -.259E+03   0.239E+03 0.730E+02 0.256E+03   -.641E+01 0.791E+01 0.265E+01
   0.532E+01 -.266E+03 -.175E+03   -.110E+02 0.263E+03 0.176E+03   0.563E+01 0.321E+01 -.117E+00
   0.238E+03 -.247E+02 0.276E+03   -.239E+03 0.270E+02 -.267E+03   0.110E+01 -.226E+01 -.853E+01
   -.259E+03 -.136E+03 0.189E+03   0.258E+03 0.136E+03 -.196E+03   0.122E+01 0.263E+00 0.745E+01
   0.345E+02 0.262E+03 0.309E+03   -.305E+02 -.268E+03 -.310E+03   -.407E+01 0.565E+01 0.646E+00
   -.534E+02 0.137E+02 -.272E+03   0.539E+02 -.162E+02 0.276E+03   -.370E+00 0.249E+01 -.447E+01
   -.303E+03 0.138E+03 -.230E+03   0.302E+03 -.142E+03 0.222E+03   0.857E+00 0.383E+01 0.806E+01
   0.259E+03 -.317E+02 0.317E+03   -.259E+03 0.355E+02 -.305E+03   0.309E+00 -.387E+01 -.126E+02
   0.361E+03 -.141E+03 0.154E+03   -.350E+03 0.138E+03 -.162E+03   -.107E+02 0.210E+01 0.751E+01
   -.291E+02 -.287E+03 -.236E+03   0.181E+02 0.289E+03 0.238E+03   0.109E+02 -.207E+01 -.205E+01
   0.185E+03 0.162E+03 -.166E+03   -.187E+03 -.155E+03 0.170E+03   0.174E+01 -.734E+01 -.450E+01
   0.159E+02 -.307E+03 -.305E+03   -.161E+02 0.304E+03 0.293E+03   0.258E+00 0.263E+01 0.120E+02
   0.134E+03 0.531E+02 -.929E+02   -.137E+03 -.520E+02 0.982E+02   0.279E+01 -.133E+01 -.562E+01
   0.884E+02 0.104E+03 -.634E+02   -.853E+02 -.107E+03 0.601E+02   -.322E+01 0.428E+01 0.361E+01
   -.420E+02 -.152E+03 -.666E+02   0.469E+02 0.155E+03 0.628E+02   -.491E+01 -.290E+01 0.433E+01
   0.766E+02 -.132E+03 0.113E+03   -.805E+02 0.135E+03 -.110E+03   0.422E+01 -.297E+01 -.359E+01
   0.985E+02 -.887E+02 0.113E+03   -.985E+02 0.891E+02 -.118E+03   0.377E-01 -.367E+00 0.589E+01
   -.514E+02 0.273E+02 -.131E+03   0.521E+02 -.262E+02 0.137E+03   -.620E+00 -.110E+01 -.665E+01
   -.938E+02 0.137E+03 -.999E+02   0.898E+02 -.135E+03 0.947E+02   0.406E+01 -.160E+01 0.546E+01
   -.688E+02 0.890E+02 -.120E+03   0.682E+02 -.895E+02 0.119E+03   0.862E+00 0.699E+00 0.190E+01
   0.747E+02 0.102E+03 0.133E+03   -.752E+02 -.102E+03 -.128E+03   0.657E+00 -.395E+00 -.553E+01
   -.112E+03 -.624E+02 0.102E+03   0.109E+03 0.668E+02 -.100E+03   0.362E+01 -.451E+01 -.212E+01
   -.779E+02 -.781E+01 0.545E+02   0.790E+02 0.492E+01 -.539E+02   -.109E+01 0.286E+01 -.493E+00
   0.137E+03 -.171E+01 -.101E+03   -.131E+03 -.348E+01 0.994E+02   -.558E+01 0.549E+01 0.152E+01
   0.502E+02 -.751E+02 0.882E+02   -.488E+02 0.747E+02 -.946E+02   -.116E+01 0.394E+00 0.674E+01
   0.744E+02 0.971E+02 -.615E+02   -.726E+02 -.926E+02 0.633E+02   -.173E+01 -.472E+01 -.187E+01
   -.147E+03 0.223E+03 -.143E+03   0.187E+03 -.220E+03 0.145E+03   -.395E+02 -.213E+01 -.109E+01
   -.220E+03 0.221E+03 -.105E+03   0.239E+03 -.238E+03 0.102E+03   -.188E+02 0.174E+02 0.340E+01
   0.115E+03 -.130E+03 -.331E+03   -.977E+02 0.140E+03 0.357E+03   -.173E+02 -.103E+02 -.266E+02
   -.650E+02 -.242E+03 0.360E+03   0.794E+02 0.247E+03 -.386E+03   -.143E+02 -.478E+01 0.259E+02
   0.240E+03 -.195E+02 0.370E+03   -.249E+03 0.396E+02 -.396E+03   0.978E+01 -.203E+02 0.260E+02
   0.907E+01 -.876E+02 -.291E+03   0.129E+02 0.101E+03 0.315E+03   -.221E+02 -.134E+02 -.245E+02
   -.847E+02 -.116E+03 0.277E+03   0.105E+03 0.961E+02 -.294E+03   -.208E+02 0.196E+02 0.171E+02
   0.732E+02 -.178E+03 -.184E+03   -.437E+02 0.196E+03 0.188E+03   -.297E+02 -.181E+02 -.360E+01
   0.258E+03 -.227E+03 0.151E+03   -.278E+03 0.245E+03 -.152E+03   0.204E+02 -.177E+02 0.102E+01
   0.161E+03 -.168E+03 0.915E+02   -.174E+03 0.188E+03 -.868E+02   0.136E+02 -.208E+02 -.481E+01
   -.208E+03 -.958E+02 -.970E+02   0.220E+03 0.789E+02 0.105E+03   -.127E+02 0.169E+02 -.801E+01
   -.662E+02 -.128E+03 0.330E+03   0.895E+02 0.117E+03 -.352E+03   -.234E+02 0.115E+02 0.226E+02
   0.818E+02 0.754E+02 -.342E+03   -.999E+02 -.566E+02 0.364E+03   0.182E+02 -.187E+02 -.227E+02
   -.528E+02 0.132E+03 0.298E+03   0.290E+02 -.147E+03 -.318E+03   0.237E+02 0.146E+02 0.194E+02
   0.802E+02 0.138E+03 -.379E+03   -.989E+02 -.126E+03 0.409E+03   0.188E+02 -.116E+02 -.302E+02
   -.550E+02 0.105E+03 0.163E+03   0.341E+02 -.112E+03 -.170E+03   0.210E+02 0.701E+01 0.675E+01
   0.104E+03 0.124E+03 -.329E+03   -.123E+03 -.111E+03 0.351E+03   0.192E+02 -.130E+02 -.214E+02
   0.122E+03 0.162E+03 0.451E+03   -.126E+03 -.172E+03 -.476E+03   0.473E+01 0.978E+01 0.252E+02
   -.131E+03 -.824E+02 -.200E+03   0.128E+03 0.810E+02 0.220E+03   0.378E+01 0.148E+01 -.200E+02
   -.228E+02 -.139E+03 -.121E+03   0.163E+02 0.141E+03 0.130E+03   0.650E+01 -.221E+01 -.859E+01
   0.347E+03 0.109E+03 0.175E+03   -.370E+03 -.138E+03 -.183E+03   0.233E+02 0.298E+02 0.805E+01
   -.780E+02 0.498E+03 0.253E+02   0.948E+02 -.528E+03 -.173E+02   -.168E+02 0.293E+02 -.798E+01
   -.348E+03 -.218E+03 -.195E+02   0.357E+03 0.231E+03 0.386E+02   -.970E+01 -.133E+02 -.192E+02
   0.325E+03 0.898E+02 0.153E+03   -.349E+03 -.116E+03 -.155E+03   0.238E+02 0.258E+02 0.161E+01
   -.164E+03 0.266E+03 0.221E+02   0.199E+03 -.281E+03 -.200E+02   -.351E+02 0.154E+02 -.216E+01
   0.382E+03 -.142E+03 -.928E+02   -.407E+03 0.132E+03 0.118E+03   0.248E+02 0.105E+02 -.250E+02
   -.540E+02 0.384E+03 -.763E+02   0.755E+02 -.400E+03 0.949E+02   -.216E+02 0.161E+02 -.188E+02
   0.685E+02 -.418E+03 0.814E+02   -.920E+02 0.432E+03 -.105E+03   0.235E+02 -.142E+02 0.237E+02
   -.259E+03 0.137E+03 -.317E+02   0.285E+03 -.128E+03 0.132E+02   -.259E+02 -.905E+01 0.185E+02
   0.181E+03 -.358E+03 -.264E+02   -.215E+03 0.373E+03 0.171E+02   0.333E+02 -.149E+02 0.934E+01
   0.788E+02 -.363E+03 0.308E+02   -.107E+03 0.382E+03 -.453E+02   0.282E+02 -.184E+02 0.146E+02
   -.319E+03 -.325E+03 -.257E+03   0.332E+03 0.343E+03 0.275E+03   -.130E+02 -.180E+02 -.179E+02
   -.377E+03 0.218E+02 -.546E+02   0.404E+03 -.297E+00 0.475E+02   -.268E+02 -.215E+02 0.707E+01
   0.343E+03 0.239E+03 0.365E+01   -.344E+03 -.265E+03 -.709E+01   0.101E+01 0.266E+02 0.357E+01
   0.921E+02 0.195E+03 0.139E+03   -.932E+02 -.200E+03 -.149E+03   0.105E+01 0.497E+01 0.983E+01
   0.295E+02 0.199E+03 0.140E+03   -.502E+02 -.190E+03 -.135E+03   0.208E+02 -.943E+01 -.431E+01
   -.101E+03 -.275E+03 -.263E+03   0.110E+03 0.285E+03 0.273E+03   -.950E+01 -.107E+02 -.988E+01
   -.727E+02 -.311E+03 -.404E+03   0.740E+02 0.327E+03 0.424E+03   -.124E+01 -.152E+02 -.197E+02
   0.221E+03 0.171E+03 -.304E+03   -.251E+03 -.155E+03 0.324E+03   0.304E+02 -.162E+02 -.201E+02
   -.108E+03 0.192E+03 0.392E+03   0.961E+02 -.203E+03 -.424E+03   0.117E+02 0.112E+02 0.312E+02
   -.133E+03 -.284E+03 0.389E+03   0.148E+03 0.287E+03 -.419E+03   -.151E+02 -.256E+01 0.297E+02
   0.984E+02 0.323E+03 -.267E+03   -.110E+03 -.327E+03 0.299E+03   0.118E+02 0.415E+01 -.317E+02
   0.596E+02 0.378E+03 0.262E+03   -.611E+02 -.397E+03 -.273E+03   0.134E+01 0.195E+02 0.110E+02
   0.158E+03 0.877E+02 -.292E+03   -.172E+03 -.961E+02 0.325E+03   0.141E+02 0.851E+01 -.331E+02
   -.888E+02 -.729E+02 0.312E+03   0.107E+03 0.510E+02 -.336E+03   -.184E+02 0.220E+02 0.243E+02
   -.348E+03 -.921E+02 0.451E+03   0.366E+03 0.932E+02 -.476E+03   -.185E+02 -.117E+01 0.248E+02
   0.517E+00 -.206E+03 -.371E+03   0.236E+02 0.211E+03 0.401E+03   -.244E+02 -.484E+01 -.308E+02
   0.868E+02 0.309E+03 0.464E+03   -.934E+02 -.323E+03 -.488E+03   0.666E+01 0.141E+02 0.246E+02
   0.152E+03 -.468E+02 0.327E+03   -.142E+03 0.686E+02 -.344E+03   -.104E+02 -.218E+02 0.175E+02
   -.765E+02 -.546E+02 -.408E+03   0.673E+02 0.346E+02 0.432E+03   0.918E+01 0.200E+02 -.236E+02
   0.274E+03 -.921E+02 0.227E+03   -.274E+03 0.120E+03 -.231E+03   0.761E-01 -.280E+02 0.448E+01
   0.713E+02 0.545E+02 0.308E+03   -.534E+02 -.356E+02 -.323E+03   -.181E+02 -.191E+02 0.149E+02
   -.116E+03 -.301E+02 -.339E+03   0.104E+03 0.101E+02 0.359E+03   0.120E+02 0.200E+02 -.200E+02
   -.251E+03 0.113E+03 -.267E+03   0.250E+03 -.139E+03 0.281E+03   0.459E+00 0.268E+02 -.136E+02
   0.325E+03 -.348E+03 0.122E+03   -.345E+03 0.365E+03 -.130E+03   0.196E+02 -.170E+02 0.898E+01
   0.176E+03 -.382E+03 0.747E+02   -.182E+03 0.403E+03 -.778E+02   0.630E+01 -.214E+02 0.313E+01
   0.503E+02 0.148E+03 -.178E+03   -.402E+02 -.145E+03 0.175E+03   -.101E+02 -.273E+01 0.390E+01
   -.134E+03 -.528E+02 -.203E+03   0.132E+03 0.512E+02 0.199E+03   0.110E+01 0.161E+01 0.408E+01
   0.849E+02 0.147E+03 -.393E+02   -.851E+02 -.138E+03 0.128E+02   0.153E+00 -.917E+01 0.266E+02
   0.292E+03 0.201E+03 -.111E+03   -.314E+03 -.214E+03 0.896E+02   0.218E+02 0.131E+02 0.215E+02
   -.315E+03 -.282E+02 -.754E+02   0.333E+03 0.346E+02 0.503E+02   -.183E+02 -.650E+01 0.251E+02
   -.352E+03 -.325E+02 -.161E+02   0.369E+03 0.462E+02 -.128E+02   -.168E+02 -.137E+02 0.288E+02
   0.116E+03 -.354E+03 -.579E+02   -.123E+03 0.377E+03 0.327E+02   0.644E+01 -.233E+02 0.250E+02
   0.318E+03 0.377E+01 0.426E+02   -.335E+03 -.139E+02 -.150E+02   0.173E+02 0.102E+02 -.277E+02
   0.130E+02 0.167E+03 0.608E+02   -.115E+02 -.173E+03 -.322E+02   -.147E+01 0.619E+01 -.287E+02
   0.345E+03 0.716E+02 0.205E+03   -.364E+03 -.839E+02 -.202E+03   0.187E+02 0.123E+02 -.302E+01
   0.280E+03 0.388E+02 -.431E+00   -.307E+03 -.507E+02 -.296E+01   0.275E+02 0.119E+02 0.332E+01
   -.305E+03 0.356E+03 -.982E+02   0.319E+03 -.375E+03 0.106E+03   -.149E+02 0.191E+02 -.766E+01
   -.160E+03 0.490E+03 -.394E+02   0.165E+03 -.515E+03 0.452E+02   -.502E+01 0.246E+02 -.578E+01
   -.184E+03 -.192E+03 0.735E+02   0.194E+03 0.193E+03 -.478E+02   -.980E+01 -.905E+00 -.258E+02
   -.237E+03 -.233E+03 0.502E+02   0.256E+03 0.248E+03 -.301E+02   -.184E+02 -.149E+02 -.203E+02
   0.438E+02 0.425E+01 -.882E+02   -.537E+02 -.170E+02 0.913E+02   0.984E+01 0.128E+02 -.316E+01
 -----------------------------------------------------------------------------------------------
   -.665E+01 0.140E+01 0.933E+01   -.234E-12 0.110E-12 0.426E-12   0.679E+01 -.137E+01 -.922E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71729      3.93839      9.56610        -0.092542     -0.007932      0.082490
     -1.31723      5.17520      7.51111        -0.018083      0.076060     -0.188012
     12.14602      2.97799      1.36240         0.005825     -0.106624     -0.024123
      3.16148      7.78145      7.77252         0.165213     -0.178452     -0.152252
      4.00540      3.91519      6.09779         0.197714     -0.098510      0.013769
     -1.29045     10.36578     10.59069        -0.014166     -0.041344     -0.056794
      8.40200      6.70215      3.08113         0.080728     -0.124877      0.052146
      8.37966      1.53102      3.09065        -0.058831      0.130675     -0.000993
      8.56232      9.04112     12.57497         0.089830     -0.021925     -0.011751
     -3.79307     11.41236     12.40102         0.019969     -0.049503     -0.014435
      5.50224      8.83906     12.39364         0.067344     -0.027009      0.088951
      8.51999      9.31038      1.71812         0.024970     -0.077686     -0.048150
      1.61182      2.85918      1.42678        -0.094540     -0.086098      0.058372
     -1.40986      2.56783     12.18565         0.084778     -0.021817     -0.021523
      9.87027      4.22440      3.19017        -0.065745      0.097916      0.084450
      5.43553      1.51539      2.87346        -0.004845     -0.033655     -0.075812
      1.56205      5.10505     10.81861         0.117932      0.017981      0.019465
      8.61818      1.29499      6.10985         0.034207     -0.018853     -0.003348
     -1.24761     10.49079      7.51250        -0.008661     -0.049665     -0.023713
      5.46843      6.86947      3.17125        -0.097519     -0.052585      0.114953
      1.71504     10.52358     10.81951        -0.036378     -0.107893     -0.060303
     -2.76809      7.82211     10.55160         0.001982      0.075963     -0.047401
      8.55056      6.47780      6.24176         0.073522     -0.020503     -0.049177
     -1.46658      5.06932     10.65331         0.091033     -0.176942     -0.089504
      5.57794      1.43300      6.10505         0.009081      0.159928      0.172375
      5.58142      6.58926      6.32684         0.213336      0.023062      0.317208
     -2.85401      7.75499      7.37326         0.057298      0.021304      0.176426
      3.80836      4.15099      3.02029         0.079545      0.023962      0.009573
      3.09674      7.75648     10.94689         0.072445      0.091022      0.010426
     10.17878      4.03059      6.31323        -0.102507      0.033024      0.064665
      2.98174      0.14967      1.74537         0.208053      0.132681      0.148895
      1.64741      5.23365      7.56708         0.122890      0.070328     -0.081024
      1.86984     10.41109      7.60144         0.046650      0.031148      0.092209
      1.82874      2.52676     12.22748         0.071957     -0.151987      0.141754
      5.29500      9.37477      1.56435         0.128136      0.065904     -0.064733
      4.18294     11.67633     12.11003         0.244103      0.005936      0.042977
     10.78836      0.35188      1.36277         0.125228     -0.019015      0.034707
     12.02808      1.21748      1.35863        -0.070528     -0.015058     -0.004228
     -1.31229      8.73498     10.43786        -0.001841     -0.001467      0.000929
     -0.08877      5.27420     11.28362        -0.137721      0.007560     -0.017622
     -1.83483      6.58848      6.93236         0.055980     -0.102289      0.009694
      2.10101      6.66388      7.15659         0.007751     -0.082052      0.024598
      6.97069      1.69829      6.67243        -0.105292     -0.032302     -0.038454
      4.98326     10.43433     11.82150        -0.075526      0.118553      0.002374
      6.73488      9.76694      1.68046        -0.103991     -0.024270      0.012663
     -5.21700     10.45490     12.45044         0.005678      0.028760     -0.005979
      8.55543      3.09828      3.29183        -0.016994     -0.113249     -0.033204
      5.08473      5.10150      6.35362        -0.079455     -0.023983     -0.024860
      4.78448      3.12958      2.47409        -0.006697      0.024799      0.010816
      2.33030      8.96852     11.40009        -0.024708      0.074707     -0.020906
      0.46367     10.10617      7.13789        -0.117386     -0.011468     -0.051490
      9.27237      5.04788      7.01271         0.005477     -0.015007     -0.010504
      0.31203      2.41351     12.06428        -0.039104      0.023618     -0.004734
      2.10778      1.35775      2.12909        -0.027460      0.019615     -0.013748
      6.92416      6.52912      2.40437         0.017468      0.007548     -0.046448
     11.19718      3.38693      2.52994        -0.004669      0.021862      0.028690
     -2.46998     10.82999     11.53186        -0.081827      0.045758      0.048723
     -1.96020      3.65686     10.91074         0.030543      0.140707     -0.026203
     -2.14206      3.89238      6.99731         0.071937      0.002563      0.026281
      4.64153      7.35889      7.30416        -0.127225      0.072455      0.061931
      5.01889      0.09339      6.51582        -0.006716     -0.013809     -0.018844
      4.52830      7.74817     11.40588        -0.025755     -0.009717     -0.032158
      4.78831      8.39265      2.59993        -0.015865     -0.054659      0.040297
      4.29485      0.26625      2.54540        -0.124161     -0.027396     -0.096514
     -4.08641      7.59730      6.50695        -0.105109     -0.001381     -0.088946
      2.32861      3.65672     11.29798         0.011660      0.096410     -0.066246
      2.45497      4.09675      2.36433        -0.003442      0.026682      0.023993
      2.84904     11.71648     11.41671        -0.047989      0.036348     -0.035889
      8.79208      8.25518      3.04038         0.000226      0.099821     -0.050717
      2.46881     11.64163      6.97230         0.022161      0.053814     -0.047954
      2.60071      4.22669      6.89914        -0.185149      0.070950      0.119037
     -4.13381      8.27714     11.39361        -0.028315      0.010648      0.020346
      9.58981      0.93044      2.04231         0.037140     -0.027439     -0.045074
     -0.05728      3.06924      1.57163         0.112046      0.005429     -0.014148
      0.12707     10.83758     11.20841         0.032115      0.025251      0.038859
     -2.43031      6.13102     11.04407        -0.028891      0.008414      0.052560
      0.25304      5.00435      6.96089        -0.030278     -0.025714     -0.033695
      2.77333      9.18840      7.11484        -0.021193      0.044359     -0.053003
      4.59844      2.54640      6.72177         0.039330      0.013185     -0.082213
      7.10324      8.44544     12.21085        -0.087917     -0.022170     -0.023045
      4.42533     10.70211      1.93401        -0.034161      0.065278     -0.002773
      2.51055      1.26524     11.78241        -0.074230      0.115523      0.015021
      9.50652      5.72081      2.45563        -0.040506      0.005749      0.022290
      6.93595      6.66725      6.97463        -0.224652     -0.005031     -0.076505
      7.01786      1.16047      2.34267         0.045175      0.035917      0.035290
     -2.14065      9.04611      7.04671         0.019699      0.060598     -0.003288
      2.40891      6.48924     11.38060        -0.078539     -0.123047      0.001018
      4.31591      5.56954      2.99172         0.025318      0.016881      0.011763
     11.65378      1.19968     11.93502        -0.081513     -0.124312      0.009749
     -4.41549     10.60566      2.04810        -0.032174     -0.063857      0.020126
      9.68715      2.61591      6.53705        -0.010865     -0.038028     -0.018524
     11.74731      3.27236     13.78618        -0.010477      0.020631      0.007277
     -1.43580     11.00995      9.09769         0.015449      0.001119      0.016788
     -1.20261      5.17107      9.09432        -0.000944     -0.003282      0.268985
      3.09451      7.74123      9.35943        -0.026876      0.002356      0.099438
      5.53023      1.67068      4.62723         0.012397     -0.001679     -0.015239
      4.83694      8.97077      0.17600         0.001848     -0.007791     -0.034240
      3.31951      0.20859      0.26860         0.003020     -0.020826     -0.092191
     10.46543      4.40616      4.89631         0.021786      0.020618     -0.121797
      5.40855      7.15408      4.95628        -0.009113      0.043848     -0.226217
     -3.19223      7.52924      8.81905         0.021969     -0.003405     -0.038462
      1.64309      5.08665      9.04615         0.010663     -0.017159     -0.014844
      3.57044      3.80353      4.56401        -0.028667     -0.023983     -0.017632
      3.76756     11.62479     13.67222        -0.026439     -0.000632     -0.069016
     -4.81145      8.48698      0.09710        -0.030570      0.016391      0.053072
      8.61634      0.76598      4.48622        -0.001357     -0.011909      0.015275
      2.03441     10.43873      9.09612        -0.023619     -0.004290      0.020166
      2.19279      2.92817     13.65645         0.006101     -0.020084     -0.101199
      8.18086      6.21602      4.63018        -0.006986      0.004003     -0.012060
 -----------------------------------------------------------------------------------
    total drift:                                0.140747      0.026069      0.109756


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.74656848 eV

  energy  without entropy=    -1002.74656848  energy(sigma->0) =    -1002.74656848
 
 d Force =-0.3654382E-02[-0.232E-01, 0.159E-01]  d Energy =-0.3936258E-02 0.282E-03
 d Force = 0.5066270E+01[ 0.490E+01, 0.523E+01]  d Ewald  = 0.3917304E+01 0.115E+01


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


    POTLOK:  cpu time      2.3360: real time      2.3424


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


 stress matrix after NEB project (eV)
     -0.55184      0.34667     -0.08621
      0.34559     -0.67756     -0.34701
     -0.08487     -0.34528      0.37705
  FORCES: max atom, RMS     0.382968    0.126631
  FORCE total and by dimension    1.322067    0.317208
  Stress total and by dimension    1.183076    0.677561
 Steepest descent step on ions:
 trial-energy change:    0.003936  1 .order    0.003656   -0.016028    0.023340
  (g-gl).g = 0.160E-01      g.g   = 0.160E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.159E-01   g(Stress)= 0.169E-03 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.39690  (harmonic =   0.40714) maximal distance =0.00202051
 next E    = -1002.753668   (d E  =  -0.00316)


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


    WAVPRE:  cpu time      0.0194: real time      0.0196
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      44638.92 KBytes
  max/ min on nodes  :       1762.44        979.84

    ORTHCH:  cpu time      0.1791: real time      0.1799
    POTLOK:  cpu time      2.3033: real time      2.3095
    EDDIAG:  cpu time      0.5640: real time      0.5655
     LOOP+:  cpu time    498.9830: real time    500.3477


--------------------------------------- Ionic step        3  -------------------------------------------




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


    TRIAL :  cpu time      2.8502: real time      2.8584
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8578: real time      2.8661

 eigenvalue-minimisations  :  2780
 total energy-change (2. order) : 0.1378185E-01  (-0.2922271E+00)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1419748 magnetization      -0.0681477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62850.04116527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87307180
  PAW double counting   =     84635.33688934   -92068.55857676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.74980025
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.73278662 eV

  energy without entropy =    -1002.73278662  energy(sigma->0) =    -1002.73278662


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




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


    TRIAL :  cpu time      3.5181: real time      3.5283
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5192: real time      3.5297

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) :-0.2129311E-01  (-0.2129311E-01)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1419748 magnetization      -0.0681477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62850.04116527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87307180
  PAW double counting   =     84635.33688934   -92068.55857676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.77109336
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75407973 eV

  energy without entropy =    -1002.75407973  energy(sigma->0) =    -1002.75407973


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




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


    TRIAL :  cpu time      3.5100: real time      3.5200
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5112: real time      3.5216

 eigenvalue-minimisations  :  3800
 total energy-change (2. order) :-0.9205466E-03  (-0.9205465E-03)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1419748 magnetization      -0.0681477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62850.04116527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87307180
  PAW double counting   =     84635.33688934   -92068.55857676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.77201391
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75500027 eV

  energy without entropy =    -1002.75500027  energy(sigma->0) =    -1002.75500027


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




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


    TRIAL :  cpu time      3.6281: real time      3.6385
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.6291: real time      3.6398

 eigenvalue-minimisations  :  3970
 total energy-change (2. order) :-0.6537563E-04  (-0.6537607E-04)
 number of electron     770.9999774 magnetization       1.0000000
 augmentation part      164.1419748 magnetization      -0.0681477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62850.04116527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87307180
  PAW double counting   =     84635.33688934   -92068.55857676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.77207929
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75506565 eV

  energy without entropy =    -1002.75506565  energy(sigma->0) =    -1002.75506565


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




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


    TRIAL :  cpu time      3.5738: real time      3.5843
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1742: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time      3.7493: real time      3.7606

 eigenvalue-minimisations  :  3850
 total energy-change (2. order) :-0.9854033E-05  (-0.9852439E-05)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1489652 magnetization      -0.0682811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62850.04116527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87307180
  PAW double counting   =     84635.33688934   -92068.55857676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.77208914
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75507550 eV

  energy without entropy =    -1002.75507550  energy(sigma->0) =    -1002.75507550


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




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


    POTLOK:  cpu time      0.5106: real time      0.5120
    SETDIJ:  cpu time      1.7771: real time      1.7818
    TRIAL :  cpu time      2.0585: real time      2.0646
    CORREC:  cpu time      3.3104: real time      3.3198
    CHARGE:  cpu time      0.1660: real time      0.1668
    --------------------------------------------
      LOOP:  cpu time      7.8232: real time      7.8462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3208449E-02  (-0.1546548E-03)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1519036 magnetization      -0.0682024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62841.97307190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.46785460
  PAW double counting   =     84649.58485639   -92083.26792389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21628.97037678
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75186705 eV

  energy without entropy =    -1002.75186705  energy(sigma->0) =    -1002.75186705


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




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


    POTLOK:  cpu time      0.4417: real time      0.4427
    SETDIJ:  cpu time      1.8561: real time      1.8612
    TRIAL :  cpu time      2.0204: real time      2.0264
    CORREC:  cpu time     13.2273: real time     13.2619
    CHARGE:  cpu time      0.1647: real time      0.1651
    --------------------------------------------
      LOOP:  cpu time     17.7109: real time     17.7586

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1422840E-03  (-0.5309185E-04)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1521570 magnetization      -0.0681688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62842.73239653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.50135733
  PAW double counting   =     84649.99183084   -92083.94450201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21627.97509348
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75200934 eV

  energy without entropy =    -1002.75200934  energy(sigma->0) =    -1002.75200934


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




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


    POTLOK:  cpu time      0.4333: real time      0.4343
    SETDIJ:  cpu time      1.9172: real time      1.9217
    TRIAL :  cpu time      2.0355: real time      2.0407
    CORREC:  cpu time      3.3948: real time      3.4031
    CHARGE:  cpu time      0.1713: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time      7.9528: real time      7.9726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6925390E-03  (-0.3354977E-03)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1550312 magnetization      -0.0681868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62848.32831595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83092896
  PAW double counting   =     84641.55177416   -92074.89349087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.32039269
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75270188 eV

  energy without entropy =    -1002.75270188  energy(sigma->0) =    -1002.75270188


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




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


    POTLOK:  cpu time      0.5037: real time      0.5061
    SETDIJ:  cpu time      1.9508: real time      1.9562
    TRIAL :  cpu time      2.0303: real time      2.0363
    CORREC:  cpu time      3.3086: real time      3.3180
    CHARGE:  cpu time      0.1676: real time      0.1680
    --------------------------------------------
      LOOP:  cpu time      7.9618: real time      7.9859

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3476826E-03  (-0.3128868E-03)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1640492 magnetization      -0.0681060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62847.56917689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79169696
  PAW double counting   =     84641.52155343   -92074.87073866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.03317891
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75304956 eV

  energy without entropy =    -1002.75304956  energy(sigma->0) =    -1002.75304956


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




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


    POTLOK:  cpu time      0.4346: real time      0.4359
    SETDIJ:  cpu time      1.8540: real time      1.8592
    TRIAL :  cpu time      2.0387: real time      2.0448
    CORREC:  cpu time      3.3593: real time      3.3687
    CHARGE:  cpu time      0.1636: real time      0.1642
    --------------------------------------------
      LOOP:  cpu time      7.8513: real time      7.8740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2894060E-03  (-0.1168593E-03)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1629742 magnetization      -0.0681443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62847.04258365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75144887
  PAW double counting   =     84642.81560773   -92076.62557806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.05902838
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75333897 eV

  energy without entropy =    -1002.75333897  energy(sigma->0) =    -1002.75333897


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




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


    POTLOK:  cpu time      0.4344: real time      0.4357
    SETDIJ:  cpu time      1.8579: real time      1.8629
    TRIAL :  cpu time      2.0074: real time      2.0174
    CORREC:  cpu time      3.3124: real time      3.3217
    CHARGE:  cpu time      0.1640: real time      0.1644
    --------------------------------------------
      LOOP:  cpu time      7.7772: real time      7.8033

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9123339E-04  (-0.4529706E-04)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1607148 magnetization      -0.0681577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62846.40524889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71503043
  PAW double counting   =     84643.34588979   -92077.09551090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.72038515
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75343020 eV

  energy without entropy =    -1002.75343020  energy(sigma->0) =    -1002.75343020


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




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


    POTLOK:  cpu time      0.4341: real time      0.4352
    SETDIJ:  cpu time      1.8674: real time      1.8726
    TRIAL :  cpu time      2.0612: real time      2.0674
    CORREC:  cpu time      3.4610: real time      3.4709
    CHARGE:  cpu time      0.1670: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time      7.9917: real time      8.0147

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1445692E-04  (-0.2704121E-04)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1576473 magnetization      -0.0681651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62846.24373895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70312140
  PAW double counting   =     84643.89560732   -92077.60999342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.90523552
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75344466 eV

  energy without entropy =    -1002.75344466  energy(sigma->0) =    -1002.75344466


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




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


    POTLOK:  cpu time      0.5068: real time      0.5085
    SETDIJ:  cpu time      1.8501: real time      1.8550
    TRIAL :  cpu time      2.0803: real time      2.0866
    CORREC:  cpu time      3.2813: real time      3.2910
    CHARGE:  cpu time      0.1643: real time      0.1647
    --------------------------------------------
      LOOP:  cpu time      7.8837: real time      7.9070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1709966E-05  (-0.1832823E-04)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1557677 magnetization      -0.0681584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62846.13786673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69514316
  PAW double counting   =     84644.35358890   -92078.00280211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.06830410
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75344637 eV

  energy without entropy =    -1002.75344637  energy(sigma->0) =    -1002.75344637


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




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


    POTLOK:  cpu time      0.4339: real time      0.4350
    SETDIJ:  cpu time      1.8790: real time      1.8842
    TRIAL :  cpu time      2.0565: real time      2.0626
    CORREC:  cpu time      3.3031: real time      3.3130
    CHARGE:  cpu time      0.1645: real time      0.1649
    --------------------------------------------
      LOOP:  cpu time      7.8378: real time      7.8610

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1523418E-04  (-0.1947738E-04)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1538055 magnetization      -0.0681578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62846.01651402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68937916
  PAW double counting   =     84644.39053995   -92077.96902906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.25463216
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75346160 eV

  energy without entropy =    -1002.75346160  energy(sigma->0) =    -1002.75346160


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




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


    POTLOK:  cpu time      0.4328: real time      0.4340
    SETDIJ:  cpu time      1.8466: real time      1.8516
    TRIAL :  cpu time      2.0147: real time      2.0208
    CORREC:  cpu time      3.2672: real time      3.2767
    CHARGE:  cpu time      0.1662: real time      0.1666
    --------------------------------------------
      LOOP:  cpu time      7.7286: real time      7.7509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1392067E-04  (-0.2017450E-04)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1532419 magnetization      -0.0681559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62845.99442284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68660491
  PAW double counting   =     84644.68058846   -92078.24655477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.28648581
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75347552 eV

  energy without entropy =    -1002.75347552  energy(sigma->0) =    -1002.75347552


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




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


    POTLOK:  cpu time      0.5129: real time      0.5141
    SETDIJ:  cpu time      1.8672: real time      1.8716
    TRIAL :  cpu time      2.0488: real time      2.0539
    CORREC:  cpu time      3.3486: real time      3.3578
    CHARGE:  cpu time      0.1736: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time      7.9523: real time      7.9728

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1956597E-04  (-0.4483128E-04)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1515082 magnetization      -0.0681428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62845.90197529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68121733
  PAW double counting   =     84644.75110605   -92078.31786150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.37277619
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75349509 eV

  energy without entropy =    -1002.75349509  energy(sigma->0) =    -1002.75349509


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




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


    POTLOK:  cpu time      0.4587: real time      0.4597
    SETDIJ:  cpu time      1.8752: real time      1.8796
    TRIAL :  cpu time      2.0554: real time      2.0605
    CORREC:  cpu time      3.3169: real time      3.3250
    CHARGE:  cpu time      0.1814: real time      0.1818
    --------------------------------------------
      LOOP:  cpu time      7.8888: real time      7.9081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4078871E-04  (-0.4253546E-04)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1492065 magnetization      -0.0681310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62845.68587421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66708598
  PAW double counting   =     84645.06094805   -92078.65917623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.54331398
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75353588 eV

  energy without entropy =    -1002.75353588  energy(sigma->0) =    -1002.75353588


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




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


    POTLOK:  cpu time      0.4987: real time      0.4999
    SETDIJ:  cpu time      1.8554: real time      1.8598
    TRIAL :  cpu time      2.0282: real time      2.0333
    CORREC:  cpu time      3.3164: real time      3.3245
    CHARGE:  cpu time      0.1644: real time      0.1648
    --------------------------------------------
      LOOP:  cpu time      7.8641: real time      7.8836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4303970E-04  (-0.1940718E-04)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1481103 magnetization      -0.0681258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62845.45845978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65331473
  PAW double counting   =     84645.24379547   -92078.82575832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.77326554
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75357892 eV

  energy without entropy =    -1002.75357892  energy(sigma->0) =    -1002.75357892


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




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


    POTLOK:  cpu time      0.4379: real time      0.4389
    SETDIJ:  cpu time      1.8655: real time      1.8698
    TRIAL :  cpu time      2.0283: real time      2.0334
    CORREC:  cpu time      3.2848: real time      3.2929
    CHARGE:  cpu time      0.1649: real time      0.1653
    --------------------------------------------
      LOOP:  cpu time      7.7826: real time      7.8015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1833102E-04  (-0.6266251E-05)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1478147 magnetization      -0.0681323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62845.42082392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65118442
  PAW double counting   =     84645.20188024   -92078.75221635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.84041615
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75359725 eV

  energy without entropy =    -1002.75359725  energy(sigma->0) =    -1002.75359725


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




--------------------------------------- Iteration      3(  20)  ---------------------------------------


    POTLOK:  cpu time      0.5012: real time      0.5023
    SETDIJ:  cpu time      1.8870: real time      1.8915
    TRIAL :  cpu time      2.0879: real time      2.0931
    CORREC:  cpu time      3.3407: real time      3.3489
    CHARGE:  cpu time      0.1662: real time      0.1666
    --------------------------------------------
      LOOP:  cpu time      7.9842: real time      8.0037

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6095928E-05  (-0.1100914E-04)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1474355 magnetization      -0.0681429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62845.51220525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65642119
  PAW double counting   =     84645.05265627   -92078.57773170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.77953837
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75360334 eV

  energy without entropy =    -1002.75360334  energy(sigma->0) =    -1002.75360334


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




--------------------------------------- Iteration      3(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4423: real time      0.4433
    SETDIJ:  cpu time      1.8657: real time      1.8701
    TRIAL :  cpu time      2.0487: real time      2.0538
    CORREC:  cpu time      3.2640: real time      3.2719
    CHARGE:  cpu time      0.1633: real time      0.1636
    --------------------------------------------
      LOOP:  cpu time      7.7851: real time      7.8041

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1218177E-04  (-0.1599464E-04)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1475992 magnetization      -0.0681459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62845.72734435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66951448
  PAW double counting   =     84644.62200419   -92078.08158766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.64299670
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75361552 eV

  energy without entropy =    -1002.75361552  energy(sigma->0) =    -1002.75361552


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




--------------------------------------- Iteration      3(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4482: real time      0.4493
    SETDIJ:  cpu time      1.8627: real time      1.8671
    TRIAL :  cpu time      2.0770: real time      2.0822
    CORREC:  cpu time      3.2773: real time      3.2853
    CHARGE:  cpu time      0.1636: real time      0.1640
    --------------------------------------------
      LOOP:  cpu time      7.8299: real time      7.8490

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9274532E-05  (-0.7677716E-05)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1479933 magnetization      -0.0681434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62846.09693804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69257002
  PAW double counting   =     84643.82246836   -92077.19912855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.37939112
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75362480 eV

  energy without entropy =    -1002.75362480  energy(sigma->0) =    -1002.75362480


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




--------------------------------------- Iteration      3(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4341: real time      0.4352
    SETDIJ:  cpu time      1.8864: real time      1.8908
    TRIAL :  cpu time      2.0697: real time      2.0749
    CORREC:  cpu time     13.2938: real time     13.3336
    CHARGE:  cpu time      0.1629: real time      0.1636
    --------------------------------------------
      LOOP:  cpu time     17.8476: real time     17.8993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7986033E-05  (-0.3077471E-04)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1493609 magnetization      -0.0680630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62846.12002729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69311967
  PAW double counting   =     84643.90682433   -92077.31843166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.32191235
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75363278 eV

  energy without entropy =    -1002.75363278  energy(sigma->0) =    -1002.75363278


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




--------------------------------------- Iteration      3(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4349: real time      0.4359
    SETDIJ:  cpu time      1.8507: real time      1.8559
    TRIAL :  cpu time      2.0640: real time      2.0704
    CORREC:  cpu time      3.3260: real time      3.3356
    CHARGE:  cpu time      0.1626: real time      0.1633
    --------------------------------------------
      LOOP:  cpu time      7.8394: real time      7.8624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5504882E-04  (-0.5990804E-04)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1491213 magnetization      -0.0680646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62845.97831887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68406158
  PAW double counting   =     84644.30146030   -92077.84095403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.32662124
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75357774 eV

  energy without entropy =    -1002.75357774  energy(sigma->0) =    -1002.75357774


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




--------------------------------------- Iteration      3(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4360: real time      0.4370
    SETDIJ:  cpu time      1.8462: real time      1.8513
    TRIAL :  cpu time      2.0522: real time      2.0583
    CORREC:  cpu time      3.2776: real time      3.2871
    CHARGE:  cpu time      0.1631: real time      0.1635
    --------------------------------------------
      LOOP:  cpu time      7.7764: real time      7.7986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5716871E-04  (-0.6544270E-05)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1487633 magnetization      -0.0680690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62845.99587087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68485187
  PAW double counting   =     84644.31097461   -92077.83972597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.32065907
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75363490 eV

  energy without entropy =    -1002.75363490  energy(sigma->0) =    -1002.75363490


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




--------------------------------------- Iteration      3(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4379: real time      0.4392
    SETDIJ:  cpu time      1.8527: real time      1.8578
    TRIAL :  cpu time      2.0455: real time      2.0515
    CORREC:  cpu time      3.3079: real time      3.3174
    CHARGE:  cpu time      0.1645: real time      0.1651
    --------------------------------------------
      LOOP:  cpu time      7.8093: real time      7.8324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3894442E-05  (-0.1204903E-05)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1485225 magnetization      -0.0680720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62846.00835155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68547498
  PAW double counting   =     84644.30950391   -92077.81915129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.32790937
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75363880 eV

  energy without entropy =    -1002.75363880  energy(sigma->0) =    -1002.75363880


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




--------------------------------------- Iteration      3(  27)  ---------------------------------------


    POTLOK:  cpu time      0.5108: real time      0.5122
    SETDIJ:  cpu time      1.8564: real time      1.8627
    TRIAL :  cpu time      2.0702: real time      2.0763
    CORREC:  cpu time      3.3070: real time      3.3167
    CHARGE:  cpu time      0.1628: real time      0.1632
    --------------------------------------------
      LOOP:  cpu time      7.9081: real time      7.9324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4707108E-06  (-0.2765381E-06)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1484030 magnetization      -0.0680739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62846.01231363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68572312
  PAW double counting   =     84644.30241390   -92077.79803462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.33822161
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75363833 eV

  energy without entropy =    -1002.75363833  energy(sigma->0) =    -1002.75363833


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




--------------------------------------- Iteration      3(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4376: real time      0.4392
    SETDIJ:  cpu time      1.8587: real time      1.8636
    TRIAL :  cpu time      2.0796: real time      2.0857
    CORREC:  cpu time      3.3691: real time      3.3789
    CHARGE:  cpu time      0.1717: real time      0.1722
    --------------------------------------------
      LOOP:  cpu time      7.9177: real time      7.9407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4717731E-06  (-0.1406362E-06)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1483220 magnetization      -0.0680753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62846.01358466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68582452
  PAW double counting   =     84644.29722152   -92077.78553408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.34435968
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75363786 eV

  energy without entropy =    -1002.75363786  energy(sigma->0) =    -1002.75363786


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




--------------------------------------- Iteration      3(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4346: real time      0.4358
    SETDIJ:  cpu time      1.8629: real time      1.8681
    TRIAL :  cpu time      2.0182: real time      2.0243
    CORREC:  cpu time      3.2720: real time      3.2817
    CHARGE:  cpu time      0.1726: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time      7.7613: real time      7.7842

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3945170E-06  (-0.9532558E-07)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1482604 magnetization      -0.0680762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62846.01477668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68590790
  PAW double counting   =     84644.29386613   -92077.77723219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.34819715
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75363746 eV

  energy without entropy =    -1002.75363746  energy(sigma->0) =    -1002.75363746


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




--------------------------------------- Iteration      3(  30)  ---------------------------------------


    POTLOK:  cpu time      0.5090: real time      0.5103
    SETDIJ:  cpu time      1.8443: real time      1.8494
    TRIAL :  cpu time      2.0642: real time      2.0703
    CORREC:  cpu time      3.3487: real time      3.3584
    CHARGE:  cpu time      0.1677: real time      0.1681
    --------------------------------------------
      LOOP:  cpu time      7.9344: real time      7.9607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3210880E-06  (-0.7076610E-07)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1482109 magnetization      -0.0680768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62846.01580940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68597690
  PAW double counting   =     84644.29138069   -92077.77097775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.35100210
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75363714 eV

  energy without entropy =    -1002.75363714  energy(sigma->0) =    -1002.75363714


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




--------------------------------------- Iteration      3(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4564: real time      0.4576
    SETDIJ:  cpu time      1.8899: real time      1.8950
    TRIAL :  cpu time      2.0579: real time      2.0641
    CORREC:  cpu time      3.2947: real time      3.3034
    CHARGE:  cpu time      0.1860: real time      0.1864
    --------------------------------------------
      LOOP:  cpu time      7.8856: real time      7.9078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2658926E-06  (-0.5516625E-07)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1481701 magnetization      -0.0680773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62846.01669900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68603493
  PAW double counting   =     84644.28943074   -92077.76600708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.35319098
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75363688 eV

  energy without entropy =    -1002.75363688  energy(sigma->0) =    -1002.75363688


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




--------------------------------------- Iteration      3(  32)  ---------------------------------------


    POTLOK:  cpu time      0.5019: real time      0.5031
    SETDIJ:  cpu time      1.8702: real time      1.8746
    TRIAL :  cpu time      2.0311: real time      2.0361
    CORREC:  cpu time      3.2625: real time      3.2704
    CHARGE:  cpu time      0.1628: real time      0.1632
    --------------------------------------------
      LOOP:  cpu time      7.8301: real time      7.8494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2247834E-06  (-0.4447160E-07)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1481358 magnetization      -0.0680775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62846.01746536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68608416
  PAW double counting   =     84644.28785624   -92077.76194085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.35496536
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75363665 eV

  energy without entropy =    -1002.75363665  energy(sigma->0) =    -1002.75363665


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




--------------------------------------- Iteration      3(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4379: real time      0.4389
    SETDIJ:  cpu time      1.8610: real time      1.8654
    TRIAL :  cpu time      2.0253: real time      2.0303
    CORREC:  cpu time      3.2638: real time      3.2717
    CHARGE:  cpu time      0.1641: real time      0.1644
    --------------------------------------------
      LOOP:  cpu time      7.7527: real time      7.7719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1932785E-06  (-0.3704280E-07)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1481062 magnetization      -0.0680777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62846.01812783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68612629
  PAW double counting   =     84644.28656034   -92077.75854729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.35644248
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75363646 eV

  energy without entropy =    -1002.75363646  energy(sigma->0) =    -1002.75363646


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




--------------------------------------- Iteration      3(  34)  ---------------------------------------


    POTLOK:  cpu time      0.5090: real time      0.5102
    SETDIJ:  cpu time      1.8812: real time      1.8856
    TRIAL :  cpu time      2.0907: real time      2.0959
    CORREC:  cpu time      3.3417: real time      3.3498
    CHARGE:  cpu time      0.1632: real time      0.1636
    --------------------------------------------
      LOOP:  cpu time      7.9869: real time      8.0064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1686130E-06  (-0.3222683E-07)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1480800 magnetization      -0.0680778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62846.01870517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68616279
  PAW double counting   =     84644.28546379   -92077.75564719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.35770502
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75363629 eV

  energy without entropy =    -1002.75363629  energy(sigma->0) =    -1002.75363629


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




--------------------------------------- Iteration      3(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4377: real time      0.4388
    SETDIJ:  cpu time      1.8669: real time      1.8713
    TRIAL :  cpu time      2.0336: real time      2.0387
    CORREC:  cpu time      3.2732: real time      3.2812
    CHARGE:  cpu time      0.1740: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time      7.7862: real time      7.8055

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1487788E-06  (-0.2894848E-07)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1480562 magnetization      -0.0680778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62846.01922337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68619542
  PAW double counting   =     84644.28449195   -92077.75307812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.35881653
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75363614 eV

  energy without entropy =    -1002.75363614  energy(sigma->0) =    -1002.75363614


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




--------------------------------------- Iteration      3(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4613: real time      0.4624
    SETDIJ:  cpu time      1.9107: real time      1.9152
    TRIAL :  cpu time      2.0713: real time      2.0764
    CORREC:  cpu time      3.2586: real time      3.2665
    CHARGE:  cpu time      0.1633: real time      0.1637
    --------------------------------------------
      LOOP:  cpu time      7.8664: real time      7.8856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1323351E-06  (-0.2665128E-07)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1480343 magnetization      -0.0680778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62846.01970347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68622557
  PAW double counting   =     84644.28359576   -92077.75073601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.35981238
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75363601 eV

  energy without entropy =    -1002.75363601  energy(sigma->0) =    -1002.75363601


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




--------------------------------------- Iteration      3(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4376: real time      0.4386
    SETDIJ:  cpu time      1.8754: real time      1.8798
    TRIAL :  cpu time      2.0197: real time      2.0248
    CORREC:  cpu time      3.3416: real time      3.3497
    CHARGE:  cpu time      0.1627: real time      0.1631
    --------------------------------------------
      LOOP:  cpu time      7.8384: real time      7.8577

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1179142E-06  (-0.2487171E-07)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1480139 magnetization      -0.0680778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62846.02015984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68625418
  PAW double counting   =     84644.28274047   -92077.74854485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.36072037
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75363589 eV

  energy without entropy =    -1002.75363589  energy(sigma->0) =    -1002.75363589


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




--------------------------------------- Iteration      3(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4384: real time      0.4394
    SETDIJ:  cpu time      1.9422: real time      1.9468
    TRIAL :  cpu time      2.1054: real time      2.1106
    CORREC:  cpu time      3.3307: real time      3.3388
    CHARGE:  cpu time      0.1675: real time      0.1679
    --------------------------------------------
      LOOP:  cpu time      7.9852: real time      8.0048

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1057924E-06  (-0.2353633E-07)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1479946 magnetization      -0.0680778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62846.02059895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68628169
  PAW double counting   =     84644.28190933   -92077.74646625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.36155611
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75363578 eV

  energy without entropy =    -1002.75363578  energy(sigma->0) =    -1002.75363578


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




--------------------------------------- Iteration      3(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4512: real time      0.4523
    SETDIJ:  cpu time      1.8559: real time      1.8603
    TRIAL :  cpu time      2.0191: real time      2.0242
    CORREC:  cpu time      3.3391: real time      3.3472
    EDDIAG:  cpu time      0.5527: real time      0.5540
    CHARGE:  cpu time      0.1597: real time      0.1601
    --------------------------------------------
      LOOP:  cpu time      8.3787: real time      8.3994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9551877E-07  (-0.2237076E-07)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1479762 magnetization      -0.0680778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60902874
  Ewald energy   TEWEN  =     -6901.47907582
  -Hartree energ DENC   =    -62846.02102672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68630848
  PAW double counting   =     84644.28109151   -92077.74446908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.36233440
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75363569 eV

  energy without entropy =    -1002.75363569  energy(sigma->0) =    -1002.75363569


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


  average scaling for gradient   0.4181


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.2987       2 -54.7740       3 -51.7594       4 -55.1558       5 -55.1457
       6 -50.6742       7 -50.6200       8 -52.0232       9 -50.2529      10-103.6665
      11-105.1335      12-103.9465      13-104.8366      14-105.3392      15-103.9066
      16-105.2211      17-106.2444      18-105.7339      19-105.4337      20-105.4649
      21-105.2508      22-104.2801      23-105.4060      24 -85.3224      25 -85.4601
      26 -86.3046      27 -85.2111      28 -85.3456      29 -85.6375      30 -85.2433
      31 -83.8149      32 -87.2057      33 -85.5405      34 -84.4210      35 -85.2493
      36 -85.4750      37 -86.2229      38-125.9795      39-122.8876      40-125.6129
      41-126.4962      42-127.7288      43-125.5177      44-125.3842      45-124.9380
      46-122.3226      47-123.3166      48-127.3064      49-125.3103      50-125.5693
      51-125.5419      52-125.3262      53-124.8878      54-124.2487      55-123.0399
      56-123.2499      57-122.5208      58-125.3618      59-126.5252      60-127.2810
      61-125.4396      62-125.4671      63-125.2834      64-124.2585      65-125.2487
      66-125.1152      67-125.1522      68-125.3786      69-122.5534      70-125.5346
      71-127.7258      72-122.4838      73-126.1912      74-123.5829      75-123.0427
      76-124.9945      77-127.5625      78-126.8327      79-126.7163      80-122.7852
      81-126.9071      82-124.2841      83-122.5340      84-125.8889      85-123.5757
      86-125.3730      87-125.8054      88-125.4707      89-125.5030      90-124.0224
      91-125.5392      92-123.6776      93-123.1070      94-126.7420      95-127.0703
      96-125.4128      97-125.3281      98-123.9672      99-124.9124     100-125.9756
     101-124.9723     102-126.8427     103-126.6820     104-127.0559     105-122.2417
     106-123.8242     107-125.5777     108-124.7035     109-123.2594
 
 
 
 E-fermi :   0.3930     XC(G=0):  -6.8029     alpha+bet : -6.2457

 Fermi energy:         0.3929634540

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1061      1.00000
      2    -141.1056      1.00000
      3    -140.7220      1.00000
      4    -137.9583      1.00000
      5    -137.6831      1.00000
      6    -136.6063      1.00000
      7    -136.5477      1.00000
      8    -136.1836      1.00000
      9    -113.5355      1.00000
     10    -107.0687      1.00000
     11    -106.5585      1.00000
     12    -106.2902      1.00000
     13    -106.2585      1.00000
     14    -106.2282      1.00000
     15    -106.1641      1.00000
     16    -106.0701      1.00000
     17    -106.0421      1.00000
     18    -105.9554      1.00000
     19    -105.6602      1.00000
     20    -105.1024      1.00000
     21    -104.7723      1.00000
     22    -104.7296      1.00000
     23    -104.4877      1.00000
     24     -95.3552      1.00000
     25     -95.3489      1.00000
     26     -95.3270      1.00000
     27     -95.3248      1.00000
     28     -95.3009      1.00000
     29     -95.2967      1.00000
     30     -94.9705      1.00000
     31     -94.9383      1.00000
     32     -94.9181      1.00000
     33     -92.2524      1.00000
     34     -92.1414      1.00000
     35     -92.1266      1.00000
     36     -91.9807      1.00000
     37     -91.8626      1.00000
     38     -91.8493      1.00000
     39     -90.8288      1.00000
     40     -90.8220      1.00000
     41     -90.8103      1.00000
     42     -90.7939      1.00000
     43     -90.7608      1.00000
     44     -90.7316      1.00000
     45     -90.4094      1.00000
     46     -90.4012      1.00000
     47     -90.3870      1.00000
     48     -69.5132      1.00000
     49     -69.4520      1.00000
     50     -69.4360      1.00000
     51     -66.8406      1.00000
     52     -66.7875      1.00000
     53     -66.7620      1.00000
     54     -66.3100      1.00000
     55     -66.2975      1.00000
     56     -66.2528      1.00000
     57     -66.0656      1.00000
     58     -66.0189      1.00000
     59     -66.0187      1.00000
     60     -65.9963      1.00000
     61     -65.9836      1.00000
     62     -65.9686      1.00000
     63     -65.9679      1.00000
     64     -65.9433      1.00000
     65     -65.9158      1.00000
     66     -65.9139      1.00000
     67     -65.9045      1.00000
     68     -65.8582      1.00000
     69     -65.8356      1.00000
     70     -65.8222      1.00000
     71     -65.8202      1.00000
     72     -65.7699      1.00000
     73     -65.7406      1.00000
     74     -65.7226      1.00000
     75     -65.7204      1.00000
     76     -65.6966      1.00000
     77     -65.6303      1.00000
     78     -65.4099      1.00000
     79     -65.3929      1.00000
     80     -65.3622      1.00000
     81     -64.8832      1.00000
     82     -64.8458      1.00000
     83     -64.7621      1.00000
     84     -64.5496      1.00000
     85     -64.5052      1.00000
     86     -64.5037      1.00000
     87     -64.4565      1.00000
     88     -64.4454      1.00000
     89     -64.4107      1.00000
     90     -64.2543      1.00000
     91     -64.2251      1.00000
     92     -64.1699      1.00000
     93     -26.5799      1.00000
     94     -25.8595      1.00000
     95     -25.7686      1.00000
     96     -25.2668      1.00000
     97     -25.0806      1.00000
     98     -24.9988      1.00000
     99     -24.9494      1.00000
    100     -24.7856      1.00000
    101     -24.7087      1.00000
    102     -24.6802      1.00000
    103     -24.5066      1.00000
    104     -24.4803      1.00000
    105     -24.3669      1.00000
    106     -24.1298      1.00000
    107     -23.9079      1.00000
    108     -23.8396      1.00000
    109     -23.7388      1.00000
    110     -23.3686      1.00000
    111     -23.1756      1.00000
    112     -23.1527      1.00000
    113     -23.1048      1.00000
    114     -23.0812      1.00000
    115     -23.0169      1.00000
    116     -22.9611      1.00000
    117     -22.9467      1.00000
    118     -22.9130      1.00000
    119     -22.7736      1.00000
    120     -22.7374      1.00000
    121     -22.6900      1.00000
    122     -22.6044      1.00000
    123     -22.4565      1.00000
    124     -22.3441      1.00000
    125     -22.2694      1.00000
    126     -22.2044      1.00000
    127     -22.1862      1.00000
    128     -22.1300      1.00000
    129     -22.0785      1.00000
    130     -22.0676      1.00000
    131     -22.0472      1.00000
    132     -22.0345      1.00000
    133     -22.0125      1.00000
    134     -21.9584      1.00000
    135     -21.9063      1.00000
    136     -21.8939      1.00000
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    520       9.8547      0.00000
 Fermi energy:         0.3929634540

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1061      1.00000
      2    -141.1054      1.00000
      3    -140.7221      1.00000
      4    -137.9583      1.00000
      5    -137.6831      1.00000
      6    -136.6064      1.00000
      7    -136.5477      1.00000
      8    -136.1836      1.00000
      9    -113.6105      1.00000
     10    -107.0687      1.00000
     11    -106.5585      1.00000
     12    -106.2902      1.00000
     13    -106.2585      1.00000
     14    -106.2282      1.00000
     15    -106.1641      1.00000
     16    -106.0701      1.00000
     17    -106.0421      1.00000
     18    -105.9554      1.00000
     19    -105.6602      1.00000
     20    -105.1024      1.00000
     21    -104.7723      1.00000
     22    -104.7296      1.00000
     23    -104.4877      1.00000
     24     -95.3554      1.00000
     25     -95.3490      1.00000
     26     -95.3271      1.00000
     27     -95.3251      1.00000
     28     -95.3009      1.00000
     29     -95.2969      1.00000
     30     -94.9704      1.00000
     31     -94.9383      1.00000
     32     -94.9180      1.00000
     33     -92.2525      1.00000
     34     -92.1414      1.00000
     35     -92.1266      1.00000
     36     -91.9807      1.00000
     37     -91.8626      1.00000
     38     -91.8493      1.00000
     39     -90.8288      1.00000
     40     -90.8220      1.00000
     41     -90.8102      1.00000
     42     -90.7939      1.00000
     43     -90.7608      1.00000
     44     -90.7316      1.00000
     45     -90.4094      1.00000
     46     -90.4012      1.00000
     47     -90.3870      1.00000
     48     -69.5302      1.00000
     49     -69.5198      1.00000
     50     -69.5091      1.00000
     51     -66.8406      1.00000
     52     -66.7874      1.00000
     53     -66.7620      1.00000
     54     -66.3100      1.00000
     55     -66.2975      1.00000
     56     -66.2528      1.00000
     57     -66.0656      1.00000
     58     -66.0189      1.00000
     59     -66.0187      1.00000
     60     -65.9963      1.00000
     61     -65.9836      1.00000
     62     -65.9686      1.00000
     63     -65.9679      1.00000
     64     -65.9433      1.00000
     65     -65.9158      1.00000
     66     -65.9139      1.00000
     67     -65.9044      1.00000
     68     -65.8582      1.00000
     69     -65.8355      1.00000
     70     -65.8222      1.00000
     71     -65.8202      1.00000
     72     -65.7699      1.00000
     73     -65.7406      1.00000
     74     -65.7226      1.00000
     75     -65.7204      1.00000
     76     -65.6965      1.00000
     77     -65.6302      1.00000
     78     -65.4099      1.00000
     79     -65.3929      1.00000
     80     -65.3622      1.00000
     81     -64.8832      1.00000
     82     -64.8458      1.00000
     83     -64.7621      1.00000
     84     -64.5496      1.00000
     85     -64.5052      1.00000
     86     -64.5038      1.00000
     87     -64.4565      1.00000
     88     -64.4454      1.00000
     89     -64.4107      1.00000
     90     -64.2543      1.00000
     91     -64.2251      1.00000
     92     -64.1699      1.00000
     93     -26.5752      1.00000
     94     -25.8595      1.00000
     95     -25.7640      1.00000
     96     -25.2643      1.00000
     97     -25.0788      1.00000
     98     -24.9950      1.00000
     99     -24.9486      1.00000
    100     -24.7855      1.00000
    101     -24.7085      1.00000
    102     -24.6777      1.00000
    103     -24.5065      1.00000
    104     -24.4760      1.00000
    105     -24.3636      1.00000
    106     -24.1298      1.00000
    107     -23.8996      1.00000
    108     -23.8317      1.00000
    109     -23.7298      1.00000
    110     -23.3651      1.00000
    111     -23.1743      1.00000
    112     -23.1512      1.00000
    113     -23.1045      1.00000
    114     -23.0807      1.00000
    115     -23.0151      1.00000
    116     -22.9562      1.00000
    117     -22.9458      1.00000
    118     -22.9130      1.00000
    119     -22.7711      1.00000
    120     -22.7365      1.00000
    121     -22.6891      1.00000
    122     -22.6044      1.00000
    123     -22.4541      1.00000
    124     -22.3431      1.00000
    125     -22.2692      1.00000
    126     -22.2038      1.00000
    127     -22.1857      1.00000
    128     -22.1295      1.00000
    129     -22.0784      1.00000
    130     -22.0674      1.00000
    131     -22.0468      1.00000
    132     -22.0342      1.00000
    133     -22.0121      1.00000
    134     -21.9584      1.00000
    135     -21.9063      1.00000
    136     -21.8938      1.00000
    137     -21.8698      1.00000
    138     -21.7373      1.00000
    139     -21.7014      1.00000
    140     -21.6786      1.00000
    141     -21.5183      1.00000
    142     -21.3313      1.00000
    143     -21.1515      1.00000
    144     -20.8038      1.00000
    145     -20.7547      1.00000
    146     -20.7176      1.00000
    147     -20.6163      1.00000
    148     -20.6031      1.00000
    149     -20.3561      1.00000
    150     -20.2893      1.00000
    151     -19.9035      1.00000
    152     -19.8625      1.00000
    153     -19.8399      1.00000
    154     -19.7214      1.00000
    155     -19.4752      1.00000
    156     -19.2656      1.00000
    157     -19.2186      1.00000
    158     -19.0874      1.00000
    159     -18.9550      1.00000
    160     -18.8427      1.00000
    161     -18.7884      1.00000
    162     -18.7520      1.00000
    163     -18.5448      1.00000
    164     -18.3584      1.00000
    165     -15.0346      1.00000
    166     -14.3197      1.00000
    167     -14.0345      1.00000
    168     -13.7667      1.00000
    169     -13.3001      1.00000
    170     -12.7839      1.00000
    171     -12.7513      1.00000
    172     -12.5520      1.00000
    173     -12.3013      1.00000
    174     -12.2049      1.00000
    175     -12.0495      1.00000
    176     -11.8749      1.00000
    177     -11.5828      1.00000
    178     -11.5659      1.00000
    179     -11.4260      1.00000
    180     -11.2550      1.00000
    181     -10.9377      1.00000
    182     -10.7622      1.00000
    183     -10.6311      1.00000
    184     -10.5619      1.00000
    185     -10.4075      1.00000
    186     -10.3838      1.00000
    187     -10.2554      1.00000
    188     -10.1591      1.00000
    189     -10.0482      1.00000
    190     -10.0182      1.00000
    191      -9.9152      1.00000
    192      -9.7793      1.00000
    193      -9.7066      1.00000
    194      -9.6098      1.00000
    195      -9.4904      1.00000
    196      -9.4178      1.00000
    197      -9.3028      1.00000
    198      -9.2455      1.00000
    199      -9.2045      1.00000
    200      -9.0662      1.00000
    201      -8.9887      1.00000
    202      -8.9381      1.00000
    203      -8.9267      1.00000
    204      -8.8642      1.00000
    205      -8.8329      1.00000
    206      -8.7979      1.00000
    207      -8.7776      1.00000
    208      -8.7482      1.00000
    209      -8.6363      1.00000
    210      -8.5763      1.00000
    211      -8.5210      1.00000
    212      -8.4708      1.00000
    213      -8.4559      1.00000
    214      -8.3425      1.00000
    215      -8.2711      1.00000
    216      -8.2023      1.00000
    217      -8.0561      1.00000
    218      -8.0204      1.00000
    219      -7.9285      1.00000
    220      -7.8431      1.00000
    221      -7.7932      1.00000
    222      -7.6890      1.00000
    223      -7.6360      1.00000
    224      -7.6059      1.00000
    225      -7.5866      1.00000
    226      -7.5396      1.00000
    227      -7.4830      1.00000
    228      -7.4644      1.00000
    229      -7.4187      1.00000
    230      -7.3668      1.00000
    231      -7.3357      1.00000
    232      -7.2782      1.00000
    233      -7.2684      1.00000
    234      -7.2296      1.00000
    235      -7.0696      1.00000
    236      -7.0108      1.00000
    237      -6.9234      1.00000
    238      -6.8160      1.00000
    239      -6.7923      1.00000
    240      -6.7618      1.00000
    241      -6.6850      1.00000
    242      -6.6032      1.00000
    243      -6.5735      1.00000
    244      -6.5481      1.00000
    245      -6.4876      1.00000
    246      -6.4617      1.00000
    247      -6.4039      1.00000
    248      -6.3531      1.00000
    249      -6.3271      1.00000
    250      -6.3139      1.00000
    251      -6.2291      1.00000
    252      -6.1797      1.00000
    253      -6.1685      1.00000
    254      -6.1364      1.00000
    255      -6.0824      1.00000
    256      -6.0776      1.00000
    257      -6.0268      1.00000
    258      -6.0052      1.00000
    259      -5.9725      1.00000
    260      -5.9518      1.00000
    261      -5.9254      1.00000
    262      -5.9110      1.00000
    263      -5.8700      1.00000
    264      -5.8551      1.00000
    265      -5.8092      1.00000
    266      -5.7951      1.00000
    267      -5.7657      1.00000
    268      -5.7494      1.00000
    269      -5.7198      1.00000
    270      -5.7124      1.00000
    271      -5.6787      1.00000
    272      -5.6403      1.00000
    273      -5.6155      1.00000
    274      -5.6000      1.00000
    275      -5.5502      1.00000
    276      -5.5337      1.00000
    277      -5.5094      1.00000
    278      -5.4993      1.00000
    279      -5.4935      1.00000
    280      -5.4404      1.00000
    281      -5.4136      1.00000
    282      -5.3939      1.00000
    283      -5.3890      1.00000
    284      -5.3554      1.00000
    285      -5.3291      1.00000
    286      -5.3233      1.00000
    287      -5.3025      1.00000
    288      -5.2914      1.00000
    289      -5.2869      1.00000
    290      -5.2230      1.00000
    291      -5.2069      1.00000
    292      -5.1778      1.00000
    293      -5.1267      1.00000
    294      -5.0924      1.00000
    295      -5.0781      1.00000
    296      -5.0292      1.00000
    297      -5.0118      1.00000
    298      -4.9483      1.00000
    299      -4.9272      1.00000
    300      -4.8710      1.00000
    301      -4.7965      1.00000
    302      -4.7863      1.00000
    303      -4.7511      1.00000
    304      -4.6922      1.00000
    305      -4.6493      1.00000
    306      -4.6072      1.00000
    307      -4.5622      1.00000
    308      -4.4919      1.00000
    309      -4.4625      1.00000
    310      -4.4502      1.00000
    311      -4.4244      1.00000
    312      -4.3832      1.00000
    313      -4.3452      1.00000
    314      -4.3055      1.00000
    315      -4.2854      1.00000
    316      -4.2703      1.00000
    317      -4.2371      1.00000
    318      -4.2118      1.00000
    319      -4.1891      1.00000
    320      -4.1318      1.00000
    321      -4.0853      1.00000
    322      -4.0612      1.00000
    323      -4.0357      1.00000
    324      -4.0107      1.00000
    325      -3.9801      1.00000
    326      -3.9474      1.00000
    327      -3.9124      1.00000
    328      -3.8828      1.00000
    329      -3.8752      1.00000
    330      -3.8335      1.00000
    331      -3.8242      1.00000
    332      -3.7803      1.00000
    333      -3.7662      1.00000
    334      -3.7541      1.00000
    335      -3.7080      1.00000
    336      -3.6856      1.00000
    337      -3.6514      1.00000
    338      -3.6348      1.00000
    339      -3.6096      1.00000
    340      -3.5996      1.00000
    341      -3.5432      1.00000
    342      -3.5057      1.00000
    343      -3.4535      1.00000
    344      -3.4331      1.00000
    345      -3.3715      1.00000
    346      -3.3270      1.00000
    347      -3.2649      1.00000
    348      -3.2194      1.00000
    349      -3.1877      1.00000
    350      -3.1401      1.00000
    351      -3.1247      1.00000
    352      -3.0575      1.00000
    353      -3.0220      1.00000
    354      -2.9723      1.00000
    355      -2.8869      1.00000
    356      -2.8604      1.00000
    357      -2.8330      1.00000
    358      -2.7482      1.00000
    359      -2.7454      1.00000
    360      -2.7277      1.00000
    361      -2.6758      1.00000
    362      -2.6313      1.00000
    363      -2.5428      1.00000
    364      -2.4728      1.00000
    365      -2.4539      1.00000
    366      -2.4142      1.00000
    367      -2.3626      1.00000
    368      -2.2987      1.00000
    369      -2.2700      1.00000
    370      -2.1352      1.00000
    371      -2.0842      1.00000
    372      -1.8478      1.00000
    373      -1.7613      1.00000
    374      -1.7313      1.00000
    375      -1.5991      1.00000
    376      -1.5450      1.00000
    377      -1.4691      1.00000
    378      -1.4205      1.00000
    379      -1.2564      1.00000
    380      -0.9897      1.00000
    381      -0.1320      1.00000
    382      -0.1168      1.00000
    383      -0.1003      1.00000
    384      -0.0563      1.00000
    385      -0.0388      1.00000
    386       1.3424      0.00000
    387       3.3026      0.00000
    388       4.1735      0.00000
    389       4.2009      0.00000
    390       4.3755      0.00000
    391       4.5173      0.00000
    392       4.7520      0.00000
    393       4.9351      0.00000
    394       4.9903      0.00000
    395       5.0484      0.00000
    396       5.1110      0.00000
    397       5.1856      0.00000
    398       5.2876      0.00000
    399       5.3458      0.00000
    400       5.3976      0.00000
    401       5.5636      0.00000
    402       5.6049      0.00000
    403       5.6340      0.00000
    404       5.6571      0.00000
    405       5.7440      0.00000
    406       5.8205      0.00000
    407       5.8435      0.00000
    408       5.9512      0.00000
    409       6.0091      0.00000
    410       6.0347      0.00000
    411       6.0646      0.00000
    412       6.1406      0.00000
    413       6.1840      0.00000
    414       6.1897      0.00000
    415       6.2194      0.00000
    416       6.2929      0.00000
    417       6.3150      0.00000
    418       6.3690      0.00000
    419       6.4215      0.00000
    420       6.4436      0.00000
    421       6.5077      0.00000
    422       6.5335      0.00000
    423       6.5648      0.00000
    424       6.6221      0.00000
    425       6.6722      0.00000
    426       6.7154      0.00000
    427       6.7586      0.00000
    428       6.8285      0.00000
    429       6.8760      0.00000
    430       6.9070      0.00000
    431       7.0007      0.00000
    432       7.0037      0.00000
    433       7.0343      0.00000
    434       7.0586      0.00000
    435       7.0838      0.00000
    436       7.1454      0.00000
    437       7.1840      0.00000
    438       7.2349      0.00000
    439       7.2820      0.00000
    440       7.3080      0.00000
    441       7.3509      0.00000
    442       7.3544      0.00000
    443       7.3916      0.00000
    444       7.4042      0.00000
    445       7.4455      0.00000
    446       7.4889      0.00000
    447       7.5425      0.00000
    448       7.5426      0.00000
    449       7.5688      0.00000
    450       7.6074      0.00000
    451       7.6298      0.00000
    452       7.6498      0.00000
    453       7.6690      0.00000
    454       7.7215      0.00000
    455       7.7383      0.00000
    456       7.7679      0.00000
    457       7.8381      0.00000
    458       7.8455      0.00000
    459       7.8580      0.00000
    460       7.8787      0.00000
    461       7.9176      0.00000
    462       7.9256      0.00000
    463       7.9308      0.00000
    464       8.0101      0.00000
    465       8.0589      0.00000
    466       8.0894      0.00000
    467       8.1134      0.00000
    468       8.1248      0.00000
    469       8.1713      0.00000
    470       8.2127      0.00000
    471       8.2376      0.00000
    472       8.2562      0.00000
    473       8.2870      0.00000
    474       8.3333      0.00000
    475       8.3706      0.00000
    476       8.3747      0.00000
    477       8.4089      0.00000
    478       8.4344      0.00000
    479       8.4611      0.00000
    480       8.4870      0.00000
    481       8.5251      0.00000
    482       8.5436      0.00000
    483       8.5753      0.00000
    484       8.6328      0.00000
    485       8.6671      0.00000
    486       8.6790      0.00000
    487       8.6945      0.00000
    488       8.7490      0.00000
    489       8.7873      0.00000
    490       8.8210      0.00000
    491       8.8383      0.00000
    492       8.8493      0.00000
    493       8.9124      0.00000
    494       8.9627      0.00000
    495       8.9754      0.00000
    496       8.9773      0.00000
    497       9.0318      0.00000
    498       9.0562      0.00000
    499       9.1125      0.00000
    500       9.1487      0.00000
    501       9.1720      0.00000
    502       9.1932      0.00000
    503       9.2091      0.00000
    504       9.2653      0.00000
    505       9.3003      0.00000
    506       9.3400      0.00000
    507       9.3747      0.00000
    508       9.4058      0.00000
    509       9.4456      0.00000
    510       9.4845      0.00000
    511       9.5657      0.00000
    512       9.5799      0.00000
    513       9.6010      0.00000
    514       9.6310      0.00000
    515       9.6458      0.00000
    516       9.6796      0.00000
    517       9.7331      0.00000
    518       9.7756      0.00000
    519       9.8210      0.00000
    520       9.8664      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
-80.080  15.952 -16.271   0.021  -0.000   0.016   0.019  -0.001
 15.952   3.731  -6.565  -0.006   0.002  -0.002  -0.006   0.003
-16.271  -6.565  15.471   0.009  -0.004   0.004   0.001   0.002
  0.021  -0.006   0.009 -72.945   0.018   0.032 -63.605   0.015
 -0.000   0.002  -0.004   0.018 -72.949  -0.029   0.015 -63.609
  0.016  -0.002   0.004   0.032  -0.029 -72.935   0.027  -0.024
  0.019  -0.006   0.001 -63.605   0.015   0.027 -55.516   0.012
 -0.001   0.003   0.002   0.015 -63.609  -0.024   0.012 -55.519
  0.014  -0.002   0.004   0.027  -0.024 -63.598   0.022  -0.020
  0.029   0.005  -0.038   8.819   0.014   0.021   5.215   0.013
 -0.017  -0.007   0.037   0.014   8.822  -0.019   0.013   5.219
  0.007  -0.003   0.006   0.021  -0.019   8.834   0.017  -0.015
  0.035  -0.009   0.020   0.011  -0.000   0.021   0.010   0.000
  0.019  -0.006   0.010  -0.006   0.022  -0.000  -0.005   0.018
 -0.006   0.001  -0.003  -0.013  -0.006  -0.006  -0.011  -0.005
 -0.031   0.008  -0.020  -0.000   0.011  -0.006   0.000   0.010
  0.005  -0.003   0.009  -0.023  -0.000   0.011  -0.020   0.000
 -0.031   0.009  -0.010  -0.006   0.001  -0.019  -0.006   0.001
 -0.020   0.004  -0.002   0.006  -0.021   0.001   0.007  -0.020
  0.004  -0.001   0.003   0.010   0.008   0.004   0.010   0.009
  0.027  -0.008   0.011   0.001  -0.009   0.010   0.001  -0.007
 -0.006   0.003  -0.003   0.020   0.002  -0.010   0.019   0.001
  0.027  -0.005   0.007   0.001  -0.001   0.018  -0.001  -0.001
  0.021   0.000   0.001  -0.009   0.021  -0.001  -0.009   0.019
 -0.003   0.001  -0.001  -0.009  -0.012  -0.002  -0.007  -0.012
 -0.023   0.006  -0.007  -0.001   0.005  -0.016  -0.001   0.004
  0.008  -0.001   0.000  -0.018  -0.003   0.008  -0.016  -0.003
 -0.000  -0.000   0.000  -0.001   0.000   0.001  -0.001   0.000
  0.001   0.000  -0.001  -0.001   0.001   0.000  -0.001   0.001
 -0.001  -0.000   0.002  -0.001  -0.001  -0.000  -0.001  -0.001
 -0.000  -0.000   0.001  -0.000  -0.000   0.001  -0.000  -0.000
 -0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000
  0.001   0.000  -0.004   0.001  -0.001  -0.000   0.001  -0.001
 -0.001  -0.000   0.004  -0.001   0.000  -0.001  -0.000   0.000
  0.001   0.000   0.000   0.002  -0.002  -0.010   0.002  -0.002
 -0.001  -0.001   0.000   0.009  -0.010  -0.007   0.008  -0.008
  0.001   0.002  -0.000   0.002  -0.003   0.002   0.002  -0.002
  0.000   0.001  -0.000   0.005   0.002  -0.006   0.004   0.002
 -0.000   0.000  -0.000   0.002   0.009   0.003   0.002   0.008
 -0.002  -0.003   0.001   0.002   0.001   0.007   0.001   0.001
  0.002   0.003  -0.001   0.011  -0.001   0.000   0.009  -0.001
 pseudopotential strength for first ion, spin component:           2
-80.026  15.954 -16.308   0.016   0.004   0.014   0.014   0.003
 15.954   3.761  -6.468  -0.004   0.001  -0.001  -0.004   0.001
-16.308  -6.468  15.989  -0.005   0.008   0.001  -0.004   0.006
  0.016  -0.004  -0.005 -72.985   0.002   0.006 -63.646   0.003
  0.004   0.001   0.008   0.002 -72.994  -0.004   0.003 -63.653
  0.014  -0.001   0.001   0.006  -0.004 -72.991   0.007  -0.005
  0.014  -0.004  -0.004 -63.646   0.003   0.007 -55.549   0.003
  0.003   0.001   0.006   0.003 -63.653  -0.005   0.003 -55.556
  0.012  -0.000   0.002   0.007  -0.005 -63.650   0.008  -0.006
  0.015   0.003   0.001   8.733  -0.006  -0.022   5.156  -0.006
 -0.005  -0.005   0.004  -0.006   8.727   0.024  -0.006   5.151
  0.003  -0.004   0.008  -0.022   0.024   8.711  -0.023   0.025
  0.007   0.011  -0.017   0.012   0.001   0.020   0.011   0.001
  0.002   0.003  -0.006  -0.006   0.018   0.001  -0.005   0.017
 -0.004  -0.002   0.002  -0.013  -0.004  -0.006  -0.012  -0.004
 -0.005  -0.012   0.018   0.001   0.010  -0.001   0.001   0.009
 -0.003   0.005  -0.008  -0.020   0.002   0.008  -0.018   0.002
  0.010  -0.005  -0.016  -0.007  -0.001  -0.016  -0.006  -0.001
  0.002  -0.002  -0.003   0.005  -0.015  -0.001   0.005  -0.013
  0.000   0.001   0.003   0.009   0.004   0.004   0.009   0.004
 -0.013   0.006   0.019  -0.001  -0.005   0.003  -0.001  -0.004
  0.009  -0.003  -0.008   0.015  -0.001  -0.006   0.014  -0.001
 -0.030  -0.015   0.010   0.000   0.000   0.004  -0.002   0.000
 -0.008  -0.003   0.002   0.002   0.003   0.000   0.001   0.003
  0.004   0.003  -0.002  -0.002   0.001  -0.001  -0.001   0.000
  0.033   0.015  -0.010   0.000  -0.000   0.001   0.000  -0.001
 -0.016  -0.005   0.004  -0.002  -0.000   0.001  -0.001  -0.001
 -0.000  -0.000   0.001   0.004  -0.001   0.010   0.003  -0.000
  0.000   0.000  -0.000  -0.007   0.007   0.001  -0.005   0.006
 -0.001  -0.000   0.002  -0.001   0.003  -0.003  -0.001   0.003
 -0.000  -0.000   0.000  -0.001  -0.002   0.006  -0.001  -0.002
  0.000   0.000  -0.000  -0.003  -0.009  -0.002  -0.002  -0.007
  0.001   0.000  -0.002  -0.003   0.003  -0.008  -0.002   0.002
 -0.001  -0.000   0.003  -0.008  -0.001   0.002  -0.007  -0.000
  0.000   0.001  -0.000  -0.006   0.002  -0.020  -0.007   0.002
 -0.001  -0.000  -0.000   0.013  -0.013  -0.002   0.014  -0.014
  0.002   0.001   0.001   0.003  -0.008   0.006   0.003  -0.007
  0.000   0.000   0.001   0.002   0.006  -0.012   0.002   0.006
  0.000  -0.000   0.000   0.006   0.018   0.003   0.006   0.019
 -0.003  -0.001  -0.001   0.007  -0.005   0.017   0.007  -0.005
  0.003   0.002   0.001   0.017   0.002  -0.002   0.018   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   0.001  -0.001   0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.009   1.011  -0.001  -0.131   0.111   0.005   0.140  -0.120  -0.005  -0.004   0.003   0.000  -0.051  -0.008   0.012   0.054
  0.005  -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
  0.001  -0.131   0.000   1.979  -0.014   0.002  -0.001   0.015  -0.002   0.001  -0.000  -0.000   0.037   0.018   0.000   0.005
 -0.001   0.111  -0.000  -0.014   1.992  -0.013   0.015  -0.016   0.013  -0.000   0.001  -0.000   0.004  -0.031   0.033   0.017
  0.000   0.005   0.000   0.002  -0.013   1.980  -0.002   0.013  -0.002  -0.000  -0.000   0.001  -0.021   0.004  -0.009   0.051
 -0.001   0.140  -0.000  -0.001   0.015  -0.002   0.031  -0.016   0.001  -0.001   0.000  -0.000  -0.040  -0.019  -0.000  -0.005
  0.001  -0.120   0.000   0.015  -0.016   0.013  -0.016   0.048  -0.014   0.000  -0.001   0.000  -0.004   0.034  -0.036  -0.019
  0.000  -0.005  -0.000  -0.002   0.013  -0.002   0.001  -0.014   0.033  -0.000   0.000  -0.001   0.023  -0.005   0.010  -0.055
  0.000  -0.004   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.001   0.000  -0.000   0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001
 -0.000  -0.051  -0.000   0.037   0.004  -0.021  -0.040  -0.004   0.023   0.001   0.000  -0.000   1.996  -0.002  -0.001   0.004
  0.000  -0.008  -0.000   0.018  -0.031   0.004  -0.019   0.034  -0.005   0.000  -0.000   0.000  -0.002   2.001   0.003   0.004
  0.000   0.012  -0.000   0.000   0.033  -0.009  -0.000  -0.036   0.010  -0.000   0.001  -0.000  -0.001   0.003   2.000  -0.004
  0.000   0.054   0.000   0.005   0.017   0.051  -0.005  -0.019  -0.055   0.000   0.000   0.001   0.004   0.004  -0.004   1.999
  0.000  -0.014  -0.000   0.014   0.015  -0.002  -0.015  -0.017   0.002  -0.000   0.000  -0.000  -0.003  -0.003  -0.001   0.001
  0.000  -0.002  -0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.004   0.000   0.001   0.000
  0.000  -0.002   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.005  -0.001  -0.001
  0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.001  -0.004   0.001
  0.000   0.001  -0.000  -0.001   0.002  -0.001   0.001  -0.002   0.001  -0.000   0.000  -0.000   0.000  -0.001   0.001  -0.005
  0.000  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.001  -0.002   0.000  -0.000   0.000   0.000   0.001   0.000   0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001  -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  -0.001   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  -0.001
 -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  -0.002  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.001
 -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.002  -0.001
 -0.000  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.001
  0.000   0.001  -0.000   0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -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  -0.001
 -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  -0.001  -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  -0.001   0.000  -0.000  -0.000
 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   0.972  -0.001  -0.129   0.109  -0.013   0.140  -0.119   0.015  -0.004   0.003  -0.000   0.072   0.030  -0.010  -0.072
 -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000   0.001
  0.000  -0.129   0.000   0.013  -0.016  -0.003  -0.018   0.017   0.001   0.000  -0.001  -0.000   0.001   0.016   0.010   0.005
 -0.000   0.109  -0.000  -0.016   0.011   0.001   0.017  -0.016   0.001  -0.001  -0.000   0.000   0.005  -0.029   0.020  -0.009
 -0.000  -0.013   0.000  -0.003   0.001  -0.004   0.001   0.001  -0.001  -0.000   0.000  -0.001  -0.022   0.001   0.002   0.028
 -0.000   0.140  -0.000  -0.018   0.017   0.001   0.023  -0.017   0.001  -0.001   0.000  -0.000  -0.001  -0.018  -0.011  -0.005
  0.000  -0.119   0.000   0.017  -0.016   0.001  -0.017   0.021  -0.004   0.000  -0.001   0.000  -0.005   0.031  -0.021   0.010
  0.000   0.015  -0.000   0.001   0.001  -0.001   0.001  -0.004   0.007  -0.000   0.000  -0.000   0.024  -0.001  -0.002  -0.031
 -0.000  -0.004   0.000   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001   0.000   0.000
  0.000   0.003  -0.000  -0.001  -0.000   0.000   0.000  -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  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.001
  0.000   0.072  -0.001   0.001   0.005  -0.022  -0.001  -0.005   0.024   0.000   0.000  -0.001  -0.004   0.001  -0.001  -0.004
  0.000   0.030  -0.000   0.016  -0.029   0.001  -0.018   0.031  -0.001   0.001  -0.001   0.000   0.001  -0.008   0.001  -0.001
 -0.000  -0.010   0.000   0.010   0.020   0.002  -0.011  -0.021  -0.002   0.000   0.001   0.000  -0.001   0.001  -0.008   0.000
 -0.000  -0.072   0.001   0.005  -0.009   0.028  -0.005   0.010  -0.031   0.000  -0.000   0.001  -0.004  -0.001   0.000  -0.003
  0.000   0.033  -0.000   0.025   0.008  -0.012  -0.027  -0.008   0.013   0.001   0.000  -0.000   0.001  -0.000  -0.001  -0.002
  0.000  -0.003   0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.012  -0.001  -0.001   0.001
  0.000  -0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.012  -0.000   0.001
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.012  -0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.001  -0.000   0.012
  0.000  -0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.001   0.000   0.002   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000   0.000   0.001
  0.000   0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.002   0.002  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.002  -0.000
 -0.000   0.000  -0.000  -0.000  -0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002
 -0.000  -0.001   0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002  -0.000   0.001
  0.000   0.001  -0.000  -0.002   0.000   0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   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 ----------------------------------------


    FORLOC:  cpu time      0.0044: real time      0.0044
    FORNL :  cpu time      0.3263: real time      0.3271
    STRESS:  cpu time      3.1016: real time      3.1089
    FORCOR:  cpu time      0.4009: real time      0.4018
    OFIELD:  cpu time      0.0002: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1016.60903  1016.60903  1016.60903
  Ewald    -141.58930 -1779.97132 -4980.26457  -959.49424  -595.32524 -2325.72516
  Hartree 22765.03051 21414.83233 18666.15861  -969.36061  -524.52638 -2282.01199
  E(xc)   -4579.31682 -4579.32264 -4578.05615    -0.49124     0.36388    -0.32162
  Local  -38025.33210-35036.10407-29097.22016  1934.60811  1115.63897  4608.55427
  n-local   443.20829   430.24360   416.54491     7.49765    -4.01743     2.99859
  augment  3752.18355  3752.62432  3755.18656    -1.17781     0.80883    -0.84212
  Kinetic 14769.00766 14781.04634 14801.18370   -11.40124     6.97474    -2.52664
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.19917    -0.04242     0.14193     0.18062    -0.08264     0.12533
  in kB      -0.14172    -0.03019     0.10099     0.12852    -0.05880     0.08918
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2251.64
      direct lattice vectors                 reciprocal lattice vectors
    13.721007967  0.212408647  0.076594163     0.072243828  0.041190813 -0.000097007
    -6.677318022 11.710953941 -0.116524229    -0.001314152  0.084647546  0.000673924
     0.080993542 -0.109338157 13.891256992    -0.000409364  0.000482931  0.071993914

  length of vectors
    13.722865726 13.481342518 13.891923394     0.083161669  0.084660429  0.071996697


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.708E+03 0.269E+03 -.613E+03   0.708E+03 -.264E+03 0.610E+03   -.176E+00 -.516E+01 0.378E+01
   -.569E+02 0.265E+03 0.250E+03   0.503E+02 -.264E+03 -.248E+03   0.663E+01 -.141E+01 -.224E+01
   -.522E+02 -.260E+03 -.170E+03   0.516E+02 0.271E+03 0.172E+03   0.567E+00 -.111E+02 -.210E+01
   -.177E+03 -.275E+03 0.217E+03   0.177E+03 0.278E+03 -.216E+03   -.152E+00 -.322E+01 -.748E+00
   0.262E+03 0.183E+03 -.711E+01   -.259E+03 -.185E+03 0.225E+01   -.319E+01 0.248E+01 0.486E+01
   -.319E+02 -.263E+03 -.222E+03   0.299E+02 0.263E+03 0.224E+03   0.204E+01 0.376E+00 -.219E+01
   -.262E+03 -.152E+03 0.240E+03   0.264E+03 0.154E+03 -.241E+03   -.224E+01 -.123E+01 0.130E+01
   -.215E+02 0.371E+03 0.293E+03   0.117E+02 -.363E+03 -.284E+03   0.981E+01 -.801E+01 -.822E+01
   0.117E+02 0.315E+03 0.195E+03   -.104E+02 -.313E+03 -.193E+03   -.130E+01 -.179E+01 -.176E+01
   -.137E+03 -.141E+03 0.106E+03   0.136E+03 0.135E+03 -.109E+03   0.775E+00 0.644E+01 0.295E+01
   0.392E+02 0.243E+03 0.129E+03   -.265E+02 -.245E+03 -.130E+03   -.127E+02 0.127E+01 0.984E+00
   -.232E+03 -.809E+02 -.259E+03   0.239E+03 0.729E+02 0.256E+03   -.652E+01 0.798E+01 0.264E+01
   0.398E+01 -.266E+03 -.175E+03   -.977E+01 0.263E+03 0.175E+03   0.578E+01 0.334E+01 -.187E+00
   0.239E+03 -.242E+02 0.275E+03   -.240E+03 0.265E+02 -.267E+03   0.103E+01 -.226E+01 -.846E+01
   -.260E+03 -.135E+03 0.190E+03   0.259E+03 0.135E+03 -.198E+03   0.116E+01 0.222E+00 0.740E+01
   0.338E+02 0.262E+03 0.309E+03   -.297E+02 -.268E+03 -.310E+03   -.410E+01 0.563E+01 0.651E+00
   -.526E+02 0.139E+02 -.271E+03   0.532E+02 -.164E+02 0.276E+03   -.525E+00 0.251E+01 -.451E+01
   -.303E+03 0.138E+03 -.230E+03   0.302E+03 -.142E+03 0.222E+03   0.771E+00 0.390E+01 0.811E+01
   0.259E+03 -.321E+02 0.317E+03   -.259E+03 0.360E+02 -.305E+03   0.245E+00 -.387E+01 -.125E+02
   0.360E+03 -.141E+03 0.156E+03   -.349E+03 0.139E+03 -.163E+03   -.106E+02 0.213E+01 0.736E+01
   -.290E+02 -.287E+03 -.236E+03   0.182E+02 0.289E+03 0.239E+03   0.109E+02 -.203E+01 -.207E+01
   0.186E+03 0.162E+03 -.166E+03   -.188E+03 -.155E+03 0.170E+03   0.164E+01 -.725E+01 -.453E+01
   0.177E+02 -.306E+03 -.305E+03   -.177E+02 0.303E+03 0.293E+03   0.178E-01 0.259E+01 0.121E+02
   0.134E+03 0.528E+02 -.933E+02   -.137E+03 -.517E+02 0.986E+02   0.268E+01 -.120E+01 -.551E+01
   0.884E+02 0.104E+03 -.633E+02   -.852E+02 -.108E+03 0.600E+02   -.328E+01 0.421E+01 0.349E+01
   -.410E+02 -.153E+03 -.653E+02   0.460E+02 0.155E+03 0.615E+02   -.520E+01 -.288E+01 0.405E+01
   0.771E+02 -.132E+03 0.114E+03   -.810E+02 0.135E+03 -.110E+03   0.415E+01 -.299E+01 -.377E+01
   0.987E+02 -.888E+02 0.113E+03   -.987E+02 0.892E+02 -.118E+03   0.503E-01 -.357E+00 0.593E+01
   -.505E+02 0.273E+02 -.131E+03   0.513E+02 -.262E+02 0.137E+03   -.753E+00 -.113E+01 -.660E+01
   -.941E+02 0.137E+03 -.993E+02   0.901E+02 -.135E+03 0.943E+02   0.411E+01 -.157E+01 0.535E+01
   -.685E+02 0.896E+02 -.120E+03   0.678E+02 -.902E+02 0.118E+03   0.725E+00 0.622E+00 0.175E+01
   0.751E+02 0.102E+03 0.133E+03   -.756E+02 -.102E+03 -.128E+03   0.497E+00 -.370E+00 -.550E+01
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 -----------------------------------------------------------------------------------------------
   -.455E+01 0.124E+01 0.104E+02   0.158E-11 0.570E-12 -.796E-12   0.449E+01 -.102E+01 -.102E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71896      3.93782      9.56270        -0.099903     -0.011320      0.095763
     -1.31801      5.17544      7.51037        -0.002787      0.008140     -0.059180
     12.14642      2.97567      1.36062        -0.019905     -0.006349      0.008438
      3.16272      7.77771      7.76998         0.023051     -0.013476     -0.021712
      4.00737      3.91265      6.09756         0.019487     -0.000760      0.005645
     -1.29168     10.36348     10.59000         0.001373      0.001826     -0.014204
      8.40292      6.69971      3.08103         0.000893     -0.018195      0.005413
      8.37768      1.53171      3.09039         0.009188      0.027561     -0.009819
      8.56168      9.03941     12.57445         0.019977     -0.004699     -0.014848
     -3.79346     11.40991     12.40054        -0.005011      0.001406      0.000344
      5.50066      8.83731     12.39409         0.034286     -0.003704      0.007517
      8.52026      9.30751      1.71678        -0.009808      0.001880     -0.007187
      1.61073      2.85581      1.42516        -0.015393      0.043459      0.065368
     -1.41003      2.56713     12.18434         0.018966     -0.007134      0.017904
      9.86926      4.22461      3.19016        -0.018294      0.016969      0.014858
      5.43512      1.51413      2.87155        -0.000992      0.005470      0.001958
      1.56253      5.10409     10.81816         0.014536      0.008443      0.009178
      8.61826      1.29466      6.10870        -0.005069     -0.010296      0.008133
     -1.24817     10.48889      7.51212        -0.006861     -0.008669     -0.006231
      5.46638      6.86788      3.17131        -0.003590     -0.008267      0.029688
      1.71397     10.52002     10.81786        -0.012957     -0.002483     -0.001420
     -2.76983      7.82179     10.55003         0.018363      0.014799      0.010311
      8.55033      6.47517      6.24020         0.012363      0.025733     -0.002041
     -1.46627      5.06725     10.65185         0.015165     -0.043533     -0.009948
      5.57683      1.43434      6.10650         0.019488      0.023438      0.025698
      5.58090      6.58888      6.32749         0.081102     -0.006267      0.101371
     -2.85459      7.75416      7.37420         0.022507      0.004297      0.047606
      3.80817      4.15115      3.01950         0.026734     -0.007334      0.010701
      3.09495      7.75589     10.94661         0.042310      0.024144      0.000648
     10.17720      4.03034      6.31205        -0.027315      0.002365      0.033920
      2.98321      0.15057      1.74593         0.050183      0.026848      0.040159
      1.64675      5.23422      7.56655         0.049333     -0.002985     -0.027403
      1.86935     10.41038      7.60266         0.014868     -0.005057      0.005577
      1.82752      2.52542     12.22772         0.035354     -0.046356      0.044339
      5.29525      9.37429      1.56246         0.038946      0.012703      0.001533
      4.18305     11.67452     12.11100         0.068441      0.003025     -0.022223
     10.78874      0.35159      1.36296         0.031366     -0.008288     -0.005130
     12.02664      1.21803      1.35823        -0.007092     -0.024721     -0.012415
     -1.31363      8.73281     10.43811         0.008259      0.018160     -0.009457
     -0.09049      5.27329     11.28302        -0.038471      0.003808      0.001124
     -1.83490      6.58700      6.93217         0.011199     -0.028169      0.005134
      2.09972      6.66295      7.15746         0.014729     -0.031393     -0.015480
      6.96898      1.69750      6.67116        -0.022692     -0.007385     -0.003416
      4.98171     10.43365     11.82036        -0.022654      0.028021      0.007546
      6.73365      9.76550      1.67965        -0.029083     -0.007793      0.006742
     -5.21744     10.45396     12.45062        -0.006358      0.002977     -0.007089
      8.55497      3.09650      3.29177        -0.008733     -0.023130     -0.026839
      5.08595      5.09887      6.35392        -0.071958      0.028122     -0.029283
      4.78328      3.12893      2.47346         0.014493      0.011422      0.007889
      2.32888      8.96865     11.39972        -0.003755      0.001083     -0.010824
      0.46189     10.10437      7.13747        -0.025801      0.003869     -0.019276
      9.27200      5.04751      7.01206        -0.008919     -0.016968     -0.009668
      0.31033      2.41278     12.06426        -0.001598      0.012135     -0.007072
      2.10785      1.35766      2.12894        -0.017338      0.005535     -0.008150
      6.92434      6.52736      2.40271        -0.004642      0.018271      0.000452
     11.19666      3.38516      2.52892        -0.003160      0.030225      0.013668
     -2.47128     10.82852     11.53243        -0.028668      0.019449      0.005827
     -1.96071      3.65738     10.91043         0.006746      0.031381     -0.005359
     -2.14244      3.89192      6.99825         0.024657     -0.001602     -0.009926
      4.63957      7.35739      7.30382        -0.026618      0.036454      0.018033
      5.01876      0.09334      6.51520        -0.012379     -0.010910     -0.004673
      4.52640      7.74603     11.40447         0.004060      0.012550      0.001207
      4.78698      8.39329      2.59995         0.010713     -0.056166      0.002869
      4.29258      0.26676      2.54529        -0.011580     -0.025700     -0.044803
     -4.08846      7.59455      6.50668        -0.011529      0.034130     -0.029920
      2.32733      3.65716     11.29748         0.014583      0.016830     -0.028446
      2.45437      4.09640      2.36383         0.005692      0.005926      0.013742
      2.84797     11.71568     11.41627        -0.021304     -0.003505     -0.018889
      8.79172      8.25528      3.04040        -0.005576      0.014480     -0.038032
      2.46797     11.64092      6.97096         0.009345      0.004870     -0.003883
      2.59802      4.22749      6.89995        -0.031852     -0.002126      0.022159
     -4.13494      8.27635     11.39426        -0.007297     -0.002089     -0.004954
      9.58988      0.92991      2.04154         0.003990     -0.007664     -0.017728
     -0.05568      3.06961      1.57288         0.011932     -0.013142     -0.032555
      0.12652     10.83608     11.20736         0.002169      0.009591      0.027862
     -2.43069      6.12981     11.04306        -0.022973      0.012802      0.038850
      0.25081      5.00378      6.96238         0.017108     -0.014266     -0.047342
      2.77283      9.18735      7.11453        -0.014671      0.013347     -0.024074
      4.59805      2.54523      6.72012         0.007754      0.017849     -0.010650
      7.10066      8.44448     12.21016        -0.011012     -0.018282     -0.013719
      4.42391     10.70142      1.93339         0.005660      0.011289     -0.001320
      2.50984      1.26650     11.78258        -0.034965      0.015155     -0.006459
      9.50651      5.71977      2.45433        -0.027347      0.003745      0.018046
      6.93202      6.66590      6.97388        -0.031510      0.003185     -0.032136
      7.01776      1.15912      2.34138         0.011972      0.034002      0.028085
     -2.14046      9.04478      7.04690        -0.009021      0.025125     -0.008829
      2.40799      6.48630     11.37996        -0.033686     -0.014183      0.003432
      4.31563      5.56961      2.99107         0.008506     -0.009753      0.008542
     11.65149      1.19820     11.93362        -0.010632     -0.033542      0.010998
     -4.41613     10.60477      2.04855        -0.004103     -0.031890     -0.000616
      9.68665      2.61531      6.53713        -0.010371     -0.014402     -0.026496
     11.74405      3.27241     13.78453         0.032806     -0.011452      0.014227
     -1.43687     11.00920      9.09771         0.010928     -0.013732      0.002211
     -1.20386      5.17009      9.09641         0.010025      0.003180      0.062682
      3.09467      7.73988      9.35923        -0.032568      0.004859      0.033034
      5.52940      1.67030      4.62730         0.011170     -0.001915     -0.019560
      4.83715      8.96959      0.17409        -0.009936     -0.003812      0.012081
      3.31888      0.20869      0.26733         0.011530     -0.012925     -0.018860
     10.46446      4.40501      4.89348         0.012463      0.013890     -0.012648
      5.40789      7.15436      4.95413        -0.003501     -0.010530     -0.059215
     -3.19255      7.52870      8.81861         0.001853     -0.010298     -0.011001
      1.64183      5.08585      9.04542         0.014516     -0.008346      0.001768
      3.57021      3.80343      4.56402        -0.016999     -0.019583     -0.013619
      3.76590     11.62293     13.67175        -0.003061      0.000884     -0.030716
     -4.81098      8.48676      0.09815        -0.021743     -0.006574      0.005593
      8.61605      0.76600      4.48553        -0.006313     -0.013036      0.006094
      2.03383     10.43715      9.09676        -0.016043     -0.000208     -0.015655
      2.19073      2.92742     13.65454         0.021579     -0.007441     -0.013726
      8.18058      6.21644      4.62951        -0.011321     -0.027301     -0.005840
 -----------------------------------------------------------------------------------
    total drift:                               -0.063695      0.216900      0.151777


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.75363569 eV

  energy  without entropy=    -1002.75363569  energy(sigma->0) =    -1002.75363569
 
 d Force = 0.6869230E-02[-0.233E-03, 0.140E-01]  d Energy = 0.7067208E-02-0.198E-03
 d Force =-0.3014793E+01[-0.307E+01,-0.295E+01]  d Ewald  =-0.2322096E+01-0.693E+00


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


    POTLOK:  cpu time      2.3178: real time      2.3233


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


 stress matrix after NEB project (eV)
     -0.19917      0.18184      0.12533
      0.18062     -0.04242     -0.08448
      0.12663     -0.08264      0.14193
  FORCES: max atom, RMS     0.138850    0.039678
  FORCE total and by dimension    0.414247    0.101371
  Stress total and by dimension    0.415947    0.199173


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


    WAVPRE:  cpu time      0.0194: real time      0.0197
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44641.47 KBytes
  max/ min on nodes  :       1763.37        979.45

    ORTHCH:  cpu time      0.1757: real time      0.1762
    POTLOK:  cpu time      2.3127: real time      2.3181
    EDDIAG:  cpu time      0.5688: real time      0.5702
     LOOP+:  cpu time    316.0848: real time    316.9484


--------------------------------------- Ionic step        4  -------------------------------------------




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


    TRIAL :  cpu time      2.8291: real time      2.8358
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8368: real time      2.8434

 eigenvalue-minimisations  :  2750
 total energy-change (2. order) : 0.2338712E-01  (-0.5414863E+00)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1479762 magnetization      -0.0680778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62842.77506391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.56209258
  PAW double counting   =     84644.28029004   -92077.74254667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21627.06037333
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.73024866 eV

  energy without entropy =    -1002.73024866  energy(sigma->0) =    -1002.73024866


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




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


    TRIAL :  cpu time      3.6449: real time      3.6535
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.6459: real time      3.6549

 eigenvalue-minimisations  :  3750
 total energy-change (2. order) :-0.2255193E-01  (-0.2255192E-01)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1479762 magnetization      -0.0680778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62842.77506391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.56209258
  PAW double counting   =     84644.28029004   -92077.74254667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21627.08292526
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75280059 eV

  energy without entropy =    -1002.75280059  energy(sigma->0) =    -1002.75280059


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




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


    TRIAL :  cpu time      3.6737: real time      3.6824
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.6746: real time      3.6838

 eigenvalue-minimisations  :  3790
 total energy-change (2. order) :-0.1527907E-02  (-0.1527907E-02)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1479762 magnetization      -0.0680778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62842.77506391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.56209258
  PAW double counting   =     84644.28029004   -92077.74254667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21627.08445317
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75432850 eV

  energy without entropy =    -1002.75432850  energy(sigma->0) =    -1002.75432850


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




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


    TRIAL :  cpu time      3.6449: real time      3.6535
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.6464: real time      3.6550

 eigenvalue-minimisations  :  3910
 total energy-change (2. order) :-0.8069507E-04  (-0.8069466E-04)
 number of electron     770.9999803 magnetization       1.0000000
 augmentation part      164.1479762 magnetization      -0.0680778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62842.77506391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.56209258
  PAW double counting   =     84644.28029004   -92077.74254667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21627.08453386
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75440919 eV

  energy without entropy =    -1002.75440919  energy(sigma->0) =    -1002.75440919


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




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


    TRIAL :  cpu time      3.5596: real time      3.5680
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1614: real time      0.1618
    --------------------------------------------
      LOOP:  cpu time      3.7223: real time      3.7315

 eigenvalue-minimisations  :  3790
 total energy-change (2. order) :-0.1253326E-04  (-0.1253276E-04)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1446047 magnetization      -0.0678724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62842.77506391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.56209258
  PAW double counting   =     84644.28029004   -92077.74254667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21627.08454640
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75442172 eV

  energy without entropy =    -1002.75442172  energy(sigma->0) =    -1002.75442172


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




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


    POTLOK:  cpu time      0.4477: real time      0.4488
    SETDIJ:  cpu time      1.7717: real time      1.7758
    TRIAL :  cpu time      2.0291: real time      2.0341
    CORREC:  cpu time      3.2235: real time      3.2313
    CHARGE:  cpu time      0.1619: real time      0.1623
    --------------------------------------------
      LOOP:  cpu time      7.6350: real time      7.6539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1708966E-02  (-0.1924118E-03)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1417337 magnetization      -0.0679167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62846.95033981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.78361198
  PAW double counting   =     84635.96620957   -92069.12480908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.43273805
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75271276 eV

  energy without entropy =    -1002.75271276  energy(sigma->0) =    -1002.75271276


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




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


    POTLOK:  cpu time      0.4393: real time      0.4403
    SETDIJ:  cpu time      1.8461: real time      1.8505
    TRIAL :  cpu time      2.0286: real time      2.0337
    CORREC:  cpu time      3.3546: real time      3.3627
    CHARGE:  cpu time      0.1634: real time      0.1638
    --------------------------------------------
      LOOP:  cpu time      7.8329: real time      7.8522

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2012798E-03  (-0.1000848E-02)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1426466 magnetization      -0.0677079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62846.22760486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75109534
  PAW double counting   =     84635.66534564   -92068.57543623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.37166655
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75291404 eV

  energy without entropy =    -1002.75291404  energy(sigma->0) =    -1002.75291404


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




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


    POTLOK:  cpu time      0.4946: real time      0.4957
    SETDIJ:  cpu time      1.8852: real time      1.8896
    TRIAL :  cpu time      2.0996: real time      2.1049
    CORREC:  cpu time      3.2833: real time      3.2913
    CHARGE:  cpu time      0.1658: real time      0.1662
    --------------------------------------------
      LOOP:  cpu time      7.9296: real time      7.9489

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1025531E-02  (-0.2197755E-03)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1413254 magnetization      -0.0677830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62845.03281408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66928842
  PAW double counting   =     84639.03698462   -92072.33064191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.10210925
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75393957 eV

  energy without entropy =    -1002.75393957  energy(sigma->0) =    -1002.75393957


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




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


    POTLOK:  cpu time      0.4527: real time      0.4538
    SETDIJ:  cpu time      1.8842: real time      1.8886
    TRIAL :  cpu time      2.0278: real time      2.0328
    CORREC:  cpu time      3.3489: real time      3.3570
    CHARGE:  cpu time      0.1620: real time      0.1624
    --------------------------------------------
      LOOP:  cpu time      7.8765: real time      7.8959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2078955E-03  (-0.1642460E-03)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1384007 magnetization      -0.0679544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.76391722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65329757
  PAW double counting   =     84639.52086016   -92072.80200695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.36773364
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75414746 eV

  energy without entropy =    -1002.75414746  energy(sigma->0) =    -1002.75414746


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




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


    POTLOK:  cpu time      0.4389: real time      0.4400
    SETDIJ:  cpu time      1.8511: real time      1.8555
    TRIAL :  cpu time      2.0131: real time      2.0181
    CORREC:  cpu time      3.2722: real time      3.2802
    CHARGE:  cpu time      0.1621: real time      0.1625
    --------------------------------------------
      LOOP:  cpu time      7.7387: real time      7.7576

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1610644E-03  (-0.1938563E-03)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1381536 magnetization      -0.0680190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.54551798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64370087
  PAW double counting   =     84639.55341222   -92072.70471706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.70653922
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75430853 eV

  energy without entropy =    -1002.75430853  energy(sigma->0) =    -1002.75430853


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




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


    POTLOK:  cpu time      0.4419: real time      0.4429
    SETDIJ:  cpu time      1.8643: real time      1.8687
    TRIAL :  cpu time      2.0320: real time      2.0370
    CORREC:  cpu time      3.4631: real time      3.4715
    CHARGE:  cpu time      0.1632: real time      0.1636
    --------------------------------------------
      LOOP:  cpu time      7.9652: real time      7.9850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1930087E-03  (-0.1350766E-03)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1364028 magnetization      -0.0680045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.92919981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66247573
  PAW double counting   =     84639.76254283   -92073.00619742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.24947550
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75450154 eV

  energy without entropy =    -1002.75450154  energy(sigma->0) =    -1002.75450154


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




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


    POTLOK:  cpu time      0.5213: real time      0.5226
    SETDIJ:  cpu time      1.8992: real time      1.9036
    TRIAL :  cpu time      2.0490: real time      2.0542
    CORREC:  cpu time      3.2861: real time      3.2941
    CHARGE:  cpu time      0.1630: real time      0.1634
    --------------------------------------------
      LOOP:  cpu time      7.9194: real time      7.9391

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1624090E-03  (-0.1101191E-03)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1407371 magnetization      -0.0679104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.64381922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65497567
  PAW double counting   =     84639.04547368   -92072.10151796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.71512874
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75466395 eV

  energy without entropy =    -1002.75466395  energy(sigma->0) =    -1002.75466395


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




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


    POTLOK:  cpu time      0.4427: real time      0.4438
    SETDIJ:  cpu time      1.8541: real time      1.8585
    TRIAL :  cpu time      2.0517: real time      2.0568
    CORREC:  cpu time      3.3031: real time      3.3112
    CHARGE:  cpu time      0.1618: real time      0.1622
    --------------------------------------------
      LOOP:  cpu time      7.8143: real time      7.8337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1072025E-03  (-0.6845205E-04)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1454003 magnetization      -0.0678653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.76759298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66329677
  PAW double counting   =     84638.66743483   -92071.87284909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.45041331
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75477115 eV

  energy without entropy =    -1002.75477115  energy(sigma->0) =    -1002.75477115


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




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


    POTLOK:  cpu time      0.4416: real time      0.4426
    SETDIJ:  cpu time      1.8647: real time      1.8690
    TRIAL :  cpu time      2.0179: real time      2.0230
    CORREC:  cpu time      3.2648: real time      3.2728
    CHARGE:  cpu time      0.1613: real time      0.1617
    --------------------------------------------
      LOOP:  cpu time      7.7516: real time      7.7705

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8301105E-04  (-0.5137579E-04)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1468000 magnetization      -0.0678983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.90558036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67139633
  PAW double counting   =     84638.41261192   -92071.78476821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.15386648
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75485416 eV

  energy without entropy =    -1002.75485416  energy(sigma->0) =    -1002.75485416


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




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


    POTLOK:  cpu time      0.4405: real time      0.4416
    SETDIJ:  cpu time      1.8654: real time      1.8697
    TRIAL :  cpu time      2.0406: real time      2.0457
    CORREC:  cpu time      3.5127: real time      3.5232
    CHARGE:  cpu time      0.1817: real time      0.1825
    --------------------------------------------
      LOOP:  cpu time      8.0418: real time      8.0640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5814330E-04  (-0.1421885E-04)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1466354 magnetization      -0.0679275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.83332952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66957457
  PAW double counting   =     84638.20519120   -92071.57564901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.22605219
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75491230 eV

  energy without entropy =    -1002.75491230  energy(sigma->0) =    -1002.75491230


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




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


    POTLOK:  cpu time      0.5140: real time      0.5167
    SETDIJ:  cpu time      1.8796: real time      1.8842
    TRIAL :  cpu time      2.0276: real time      2.0326
    CORREC:  cpu time      3.3153: real time      3.3234
    CHARGE:  cpu time      0.1612: real time      0.1616
    --------------------------------------------
      LOOP:  cpu time      7.8990: real time      7.9198

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9000723E-05  (-0.1162083E-04)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1461893 magnetization      -0.0679469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.82442768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66910729
  PAW double counting   =     84638.25874971   -92071.61179022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.25191304
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75492130 eV

  energy without entropy =    -1002.75492130  energy(sigma->0) =    -1002.75492130


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




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


    POTLOK:  cpu time      0.4364: real time      0.4375
    SETDIJ:  cpu time      1.8391: real time      1.8434
    TRIAL :  cpu time      2.0687: real time      2.0739
    CORREC:  cpu time      3.2966: real time      3.3046
    CHARGE:  cpu time      0.1606: real time      0.1610
    --------------------------------------------
      LOOP:  cpu time      7.8024: real time      7.8217

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1771594E-05  (-0.8763434E-05)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1457973 magnetization      -0.0679392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.83804474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66924199
  PAW double counting   =     84638.39205307   -92071.72875890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.25476712
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75492308 eV

  energy without entropy =    -1002.75492308  energy(sigma->0) =    -1002.75492308


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




--------------------------------------- Iteration      4(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4384: real time      0.4395
    SETDIJ:  cpu time      1.8610: real time      1.8654
    TRIAL :  cpu time      2.0182: real time      2.0232
    CORREC:  cpu time      3.2558: real time      3.2637
    CHARGE:  cpu time      0.1748: real time      0.1752
    --------------------------------------------
      LOOP:  cpu time      7.7492: real time      7.7683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5188296E-05  (-0.5723770E-05)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1454761 magnetization      -0.0679336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.83640000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66880221
  PAW double counting   =     84638.47497799   -92071.79906783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.26859326
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75492826 eV

  energy without entropy =    -1002.75492826  energy(sigma->0) =    -1002.75492826


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




--------------------------------------- Iteration      4(  19)  ---------------------------------------


    POTLOK:  cpu time      0.5158: real time      0.5171
    SETDIJ:  cpu time      1.8552: real time      1.8595
    TRIAL :  cpu time      2.0766: real time      2.0818
    CORREC:  cpu time      3.4867: real time      3.4953
    CHARGE:  cpu time      0.1618: real time      0.1622
    --------------------------------------------
      LOOP:  cpu time      8.0973: real time      8.1171

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3366222E-05  (-0.4818429E-05)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1452492 magnetization      -0.0679317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.83044183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66822235
  PAW double counting   =     84638.54503871   -92071.85781288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.28529060
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75493163 eV

  energy without entropy =    -1002.75493163  energy(sigma->0) =    -1002.75493163


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




--------------------------------------- Iteration      4(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4629: real time      0.4640
    SETDIJ:  cpu time      1.8443: real time      1.8486
    TRIAL :  cpu time      2.0543: real time      2.0594
    CORREC:  cpu time      3.3271: real time      3.3352
    CHARGE:  cpu time      0.1623: real time      0.1626
    --------------------------------------------
      LOOP:  cpu time      7.8520: real time      7.8711

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3280613E-05  (-0.4712989E-05)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1450417 magnetization      -0.0679292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.82820814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66781929
  PAW double counting   =     84638.61111013   -92071.91716357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.29384525
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75493491 eV

  energy without entropy =    -1002.75493491  energy(sigma->0) =    -1002.75493491


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




--------------------------------------- Iteration      4(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4565: real time      0.4576
    SETDIJ:  cpu time      1.8624: real time      1.8668
    TRIAL :  cpu time      2.0338: real time      2.0389
    CORREC:  cpu time      3.2795: real time      3.2875
    CHARGE:  cpu time      0.1618: real time      0.1621
    --------------------------------------------
      LOOP:  cpu time      7.7953: real time      7.8143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4150570E-05  (-0.4272864E-05)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1449302 magnetization      -0.0679315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.82205619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66726119
  PAW double counting   =     84638.67066775   -92071.96943424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.30673020
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75493906 eV

  energy without entropy =    -1002.75493906  energy(sigma->0) =    -1002.75493906


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




--------------------------------------- Iteration      4(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4398: real time      0.4408
    SETDIJ:  cpu time      1.8430: real time      1.8474
    TRIAL :  cpu time      2.0146: real time      2.0197
    CORREC:  cpu time      3.2711: real time      3.2790
    CHARGE:  cpu time      0.1724: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time      7.7422: real time      7.7611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4092217E-05  (-0.5313498E-05)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1446872 magnetization      -0.0679210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.82460363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66707932
  PAW double counting   =     84638.73203008   -92072.02950366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.30529790
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75494315 eV

  energy without entropy =    -1002.75494315  energy(sigma->0) =    -1002.75494315


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




--------------------------------------- Iteration      4(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4699: real time      0.4710
    SETDIJ:  cpu time      1.8694: real time      1.8738
    TRIAL :  cpu time      2.0548: real time      2.0599
    CORREC:  cpu time      3.3146: real time      3.3246
    CHARGE:  cpu time      0.1608: real time      0.1614
    --------------------------------------------
      LOOP:  cpu time      7.8702: real time      7.8920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6658607E-05  (-0.1986473E-05)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1448072 magnetization      -0.0679352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.80182776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66583788
  PAW double counting   =     84638.77477328   -92072.05865038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.34043546
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75494981 eV

  energy without entropy =    -1002.75494981  energy(sigma->0) =    -1002.75494981


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




--------------------------------------- Iteration      4(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4389: real time      0.4399
    SETDIJ:  cpu time      1.8554: real time      1.8606
    TRIAL :  cpu time      2.0309: real time      2.0370
    CORREC:  cpu time      3.2646: real time      3.2741
    CHARGE:  cpu time      0.1633: real time      0.1636
    --------------------------------------------
      LOOP:  cpu time      7.7543: real time      7.7764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9081414E-06  (-0.1076845E-04)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1437695 magnetization      -0.0678574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.83007360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66683852
  PAW double counting   =     84638.83142555   -92072.12956126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.29893257
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75495072 eV

  energy without entropy =    -1002.75495072  energy(sigma->0) =    -1002.75495072


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




--------------------------------------- Iteration      4(  25)  ---------------------------------------


    POTLOK:  cpu time      0.5127: real time      0.5142
    SETDIJ:  cpu time      1.8534: real time      1.8586
    TRIAL :  cpu time      2.0114: real time      2.0174
    CORREC:  cpu time      3.2498: real time      3.2589
    CHARGE:  cpu time      0.1605: real time      0.1610
    --------------------------------------------
      LOOP:  cpu time      7.7885: real time      7.8131

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8613191E-05  (-0.1559993E-04)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1433338 magnetization      -0.0678464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.65942153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65949885
  PAW double counting   =     84638.75281774   -92071.96490124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.54830578
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75495933 eV

  energy without entropy =    -1002.75495933  energy(sigma->0) =    -1002.75495933


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




--------------------------------------- Iteration      4(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4406: real time      0.4419
    SETDIJ:  cpu time      1.8869: real time      1.8921
    TRIAL :  cpu time      2.0152: real time      2.0212
    CORREC:  cpu time      3.3425: real time      3.3519
    CHARGE:  cpu time      0.1620: real time      0.1624
    --------------------------------------------
      LOOP:  cpu time      7.8482: real time      7.8707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1070506E-04  (-0.1663423E-04)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1439290 magnetization      -0.0679131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.62718721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65698687
  PAW double counting   =     84638.96763992   -92072.16523121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.59253104
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75497004 eV

  energy without entropy =    -1002.75497004  energy(sigma->0) =    -1002.75497004


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




--------------------------------------- Iteration      4(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4957: real time      0.4973
    SETDIJ:  cpu time      1.9600: real time      1.9654
    TRIAL :  cpu time      2.0790: real time      2.0853
    CORREC:  cpu time      3.3405: real time      3.3496
    CHARGE:  cpu time      0.1609: real time      0.1613
    --------------------------------------------
      LOOP:  cpu time      8.0369: real time      8.0601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7644179E-05  (-0.9857757E-06)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1441333 magnetization      -0.0679288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.76498511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66171293
  PAW double counting   =     84639.27652058   -92072.54610755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.38747115
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75497768 eV

  energy without entropy =    -1002.75497768  energy(sigma->0) =    -1002.75497768


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




--------------------------------------- Iteration      4(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4766: real time      0.4778
    SETDIJ:  cpu time      1.8514: real time      1.8558
    TRIAL :  cpu time      2.0178: real time      2.0228
    CORREC:  cpu time      2.7899: real time      2.7965
    CHARGE:  cpu time      0.1619: real time      0.1623
    --------------------------------------------
      LOOP:  cpu time      7.2985: real time      7.3164

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6803602E-06  ( 0.4594659E-06)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1440331 magnetization      -0.0679158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.79489406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66290299
  PAW double counting   =     84639.31173891   -92072.59871387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.34136496
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75497836 eV

  energy without entropy =    -1002.75497836  energy(sigma->0) =    -1002.75497836


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




--------------------------------------- Iteration      4(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4427: real time      0.4437
    SETDIJ:  cpu time      1.8621: real time      1.8665
    TRIAL :  cpu time      2.0665: real time      2.0716
    CORREC:  cpu time      2.7929: real time      2.7995
    CHARGE:  cpu time      0.1607: real time      0.1611
    --------------------------------------------
      LOOP:  cpu time      7.3258: real time      7.3437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3895606E-05  ( 0.8962279E-06)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1441890 magnetization      -0.0679190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.76133606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66166637
  PAW double counting   =     84639.25721003   -92072.53000523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.38787000
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75498226 eV

  energy without entropy =    -1002.75498226  energy(sigma->0) =    -1002.75498226


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




--------------------------------------- Iteration      4(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4391: real time      0.4401
    SETDIJ:  cpu time      1.8568: real time      1.8612
    TRIAL :  cpu time      2.0350: real time      2.0401
    CORREC:  cpu time      3.3545: real time      3.3627
    CHARGE:  cpu time      0.1675: real time      0.1679
    --------------------------------------------
      LOOP:  cpu time      7.8543: real time      7.8734

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4731744E-05  (-0.6683863E-06)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1443520 magnetization      -0.0679293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.76517790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66197954
  PAW double counting   =     84639.23493379   -92072.51457976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.37749529
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75498699 eV

  energy without entropy =    -1002.75498699  energy(sigma->0) =    -1002.75498699


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




--------------------------------------- Iteration      4(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4970: real time      0.4982
    SETDIJ:  cpu time      1.8681: real time      1.8725
    TRIAL :  cpu time      2.0905: real time      2.0957
    CORREC:  cpu time      2.7897: real time      2.7963
    CHARGE:  cpu time      0.1665: real time      0.1669
    --------------------------------------------
      LOOP:  cpu time      7.4125: real time      7.4308

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6058108E-06  ( 0.3891741E-06)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1443066 magnetization      -0.0679237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.79066406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66303901
  PAW double counting   =     84639.25694517   -92072.55035995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.33930040
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75498760 eV

  energy without entropy =    -1002.75498760  energy(sigma->0) =    -1002.75498760


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




--------------------------------------- Iteration      4(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4538: real time      0.4549
    SETDIJ:  cpu time      1.8848: real time      1.8893
    TRIAL :  cpu time      2.0192: real time      2.0243
    CORREC:  cpu time      2.8044: real time      2.8110
    CHARGE:  cpu time      0.1615: real time      0.1619
    --------------------------------------------
      LOOP:  cpu time      7.3248: real time      7.3426

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2171641E-05  ( 0.4942426E-05)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1443826 magnetization      -0.0679268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.77637248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66253885
  PAW double counting   =     84639.23052429   -92072.51755020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.35948286
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75498977 eV

  energy without entropy =    -1002.75498977  energy(sigma->0) =    -1002.75498977


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




--------------------------------------- Iteration      4(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4460: real time      0.4471
    SETDIJ:  cpu time      1.8384: real time      1.8428
    TRIAL :  cpu time      2.0160: real time      2.0210
    CORREC:  cpu time      2.7548: real time      2.7613
    CHARGE:  cpu time      0.1606: real time      0.1610
    --------------------------------------------
      LOOP:  cpu time      7.2171: real time      7.2344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1182954E-05  ( 0.5282050E-06)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1443843 magnetization      -0.0679259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.78586491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66297297
  PAW double counting   =     84639.23320266   -92072.52569163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.34496267
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75499095 eV

  energy without entropy =    -1002.75499095  energy(sigma->0) =    -1002.75499095


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




--------------------------------------- Iteration      4(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4401: real time      0.4412
    SETDIJ:  cpu time      1.8546: real time      1.8590
    TRIAL :  cpu time      2.0288: real time      2.0338
    CORREC:  cpu time      2.8420: real time      2.8487
    CHARGE:  cpu time      0.1821: real time      0.1826
    --------------------------------------------
      LOOP:  cpu time      7.3487: real time      7.3663

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1610635E-05  ( 0.1046281E-05)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1444220 magnetization      -0.0679261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.78175021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66287045
  PAW double counting   =     84639.21993944   -92072.51088488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.35051999
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75499256 eV

  energy without entropy =    -1002.75499256  energy(sigma->0) =    -1002.75499256


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




--------------------------------------- Iteration      4(  35)  ---------------------------------------


    POTLOK:  cpu time      0.5169: real time      0.5181
    SETDIJ:  cpu time      1.9834: real time      1.9881
    TRIAL :  cpu time      2.1067: real time      2.1119
    CORREC:  cpu time      2.8393: real time      2.8463
    CHARGE:  cpu time      0.1694: real time      0.1698
    --------------------------------------------
      LOOP:  cpu time      7.6166: real time      7.6354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1312554E-05  ( 0.7268084E-06)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1444366 magnetization      -0.0679260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.78486828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66305144
  PAW double counting   =     84639.21570809   -92072.50865667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.34558109
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75499387 eV

  energy without entropy =    -1002.75499387  energy(sigma->0) =    -1002.75499387


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




--------------------------------------- Iteration      4(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4477: real time      0.4488
    SETDIJ:  cpu time      1.8835: real time      1.8879
    TRIAL :  cpu time      2.0231: real time      2.0281
    CORREC:  cpu time      2.7572: real time      2.7637
    CHARGE:  cpu time      0.1597: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      7.2723: real time      7.2898

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1410779E-05  ( 0.1111387E-05)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1444652 magnetization      -0.0679261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.78393462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66307245
  PAW double counting   =     84639.20689613   -92072.49971737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.34666451
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75499528 eV

  energy without entropy =    -1002.75499528  energy(sigma->0) =    -1002.75499528


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




--------------------------------------- Iteration      4(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4553: real time      0.4564
    SETDIJ:  cpu time      1.8566: real time      1.8610
    TRIAL :  cpu time      2.0557: real time      2.0607
    CORREC:  cpu time      2.7741: real time      2.7807
    CHARGE:  cpu time      0.1597: real time      0.1601
    --------------------------------------------
      LOOP:  cpu time      7.3026: real time      7.3201

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1270615E-05  ( 0.8600834E-06)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1444788 magnetization      -0.0679262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.78596097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66320929
  PAW double counting   =     84639.20189829   -92072.49601175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.34348404
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75499655 eV

  energy without entropy =    -1002.75499655  energy(sigma->0) =    -1002.75499655


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




--------------------------------------- Iteration      4(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4396: real time      0.4406
    SETDIJ:  cpu time      1.8534: real time      1.8578
    TRIAL :  cpu time      2.0180: real time      2.0230
    CORREC:  cpu time      2.8375: real time      2.8441
    CHARGE:  cpu time      0.1593: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time      7.3086: real time      7.3265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1328968E-05  ( 0.1471720E-05)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1445069 magnetization      -0.0679264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.78539610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66324368
  PAW double counting   =     84639.19403803   -92072.48807427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.34416186
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75499788 eV

  energy without entropy =    -1002.75499788  energy(sigma->0) =    -1002.75499788


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




--------------------------------------- Iteration      4(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4396: real time      0.4406
    SETDIJ:  cpu time      1.9232: real time      1.9277
    TRIAL :  cpu time      2.1020: real time      2.1073
    CORREC:  cpu time      2.8407: real time      2.8491
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.4651: real time      7.4852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1195032E-05  ( 0.9882614E-06)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1445136 magnetization      -0.0679263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.78777862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66339345
  PAW double counting   =     84639.18992759   -92072.48533126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.34056286
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75499908 eV

  energy without entropy =    -1002.75499908  energy(sigma->0) =    -1002.75499908


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




--------------------------------------- Iteration      4(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4402: real time      0.4417
    SETDIJ:  cpu time      1.8583: real time      1.8632
    TRIAL :  cpu time      2.0323: real time      2.0383
    CORREC:  cpu time     13.0788: real time     13.1164
    CHARGE:  cpu time      0.1593: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time     17.5698: real time     17.6206

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1280889E-05  (-0.1542620E-08)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1447525 magnetization      -0.0679258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.78626532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66338916
  PAW double counting   =     84639.18140608   -92072.47617954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.34270337
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75500036 eV

  energy without entropy =    -1002.75500036  energy(sigma->0) =    -1002.75500036


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




--------------------------------------- Iteration      4(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4404: real time      0.4416
    SETDIJ:  cpu time      1.8492: real time      1.8542
    TRIAL :  cpu time      2.0416: real time      2.0479
    CORREC:  cpu time      3.3296: real time      3.3390
    CHARGE:  cpu time      0.1592: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time      7.8212: real time      7.8439

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2475208E-05  (-0.2260076E-05)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1449219 magnetization      -0.0679263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.81435904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66484843
  PAW double counting   =     84639.17281004   -92072.48261835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.30103655
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75500284 eV

  energy without entropy =    -1002.75500284  energy(sigma->0) =    -1002.75500284


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




--------------------------------------- Iteration      4(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4927: real time      0.4939
    SETDIJ:  cpu time      1.8494: real time      1.8550
    TRIAL :  cpu time      2.0291: real time      2.0343
    CORREC:  cpu time      3.2946: real time      3.3026
    CHARGE:  cpu time      0.1661: real time      0.1664
    --------------------------------------------
      LOOP:  cpu time      7.8331: real time      7.8536

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2946981E-05  (-0.4201112E-05)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1449637 magnetization      -0.0679273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.82389506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66567196
  PAW double counting   =     84639.13143975   -92072.44746018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.28611490
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75500578 eV

  energy without entropy =    -1002.75500578  energy(sigma->0) =    -1002.75500578


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




--------------------------------------- Iteration      4(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4424: real time      0.4434
    SETDIJ:  cpu time      1.8617: real time      1.8661
    TRIAL :  cpu time      2.0509: real time      2.0560
    CORREC:  cpu time      3.3368: real time      3.3449
    CHARGE:  cpu time      0.1742: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time      7.8673: real time      7.8866

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4022353E-05  (-0.1034370E-05)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1449422 magnetization      -0.0679268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.80961866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66552522
  PAW double counting   =     84639.06691323   -92072.37764498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.30553724
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75500980 eV

  energy without entropy =    -1002.75500980  energy(sigma->0) =    -1002.75500980


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




--------------------------------------- Iteration      4(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4447: real time      0.4457
    SETDIJ:  cpu time      1.8586: real time      1.8630
    TRIAL :  cpu time      2.0141: real time      2.0191
    CORREC:  cpu time      3.2418: real time      3.2497
    CHARGE:  cpu time      0.1590: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.7193: real time      7.7381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7914059E-06  (-0.1888101E-06)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1449450 magnetization      -0.0679256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.79934666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66519970
  PAW double counting   =     84639.04753212   -92072.35439716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.31935122
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75501060 eV

  energy without entropy =    -1002.75501060  energy(sigma->0) =    -1002.75501060


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




--------------------------------------- Iteration      4(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4414: real time      0.4425
    SETDIJ:  cpu time      1.8409: real time      1.8453
    TRIAL :  cpu time      2.0401: real time      2.0452
    CORREC:  cpu time      3.2931: real time      3.3012
    CHARGE:  cpu time      0.1723: real time      0.1727
    --------------------------------------------
      LOOP:  cpu time      7.7888: real time      7.8081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5231414E-07  (-0.1298423E-06)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1449513 magnetization      -0.0679241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.79813028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66514475
  PAW double counting   =     84639.04884759   -92072.35610081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.32012442
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75501054 eV

  energy without entropy =    -1002.75501054  energy(sigma->0) =    -1002.75501054


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




--------------------------------------- Iteration      4(  46)  ---------------------------------------


    POTLOK:  cpu time      0.5220: real time      0.5232
    SETDIJ:  cpu time      1.8507: real time      1.8550
    TRIAL :  cpu time      2.0320: real time      2.0370
    CORREC:  cpu time      3.3143: real time      3.3223
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.8790: real time      7.8981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1632143E-06  (-0.1578378E-06)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1449511 magnetization      -0.0679230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.79780323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66510967
  PAW double counting   =     84639.05338693   -92072.36167884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.31937754
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75501038 eV

  energy without entropy =    -1002.75501038  energy(sigma->0) =    -1002.75501038


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




--------------------------------------- Iteration      4(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4421: real time      0.4431
    SETDIJ:  cpu time      1.8612: real time      1.8656
    TRIAL :  cpu time      2.0739: real time      2.0791
    CORREC:  cpu time      3.2634: real time      3.2714
    CHARGE:  cpu time      0.1589: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.8007: real time      7.8197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1078297E-07  (-0.1181503E-06)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1449461 magnetization      -0.0679219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.79674037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66503796
  PAW double counting   =     84639.05760970   -92072.36648295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.31978734
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75501037 eV

  energy without entropy =    -1002.75501037  energy(sigma->0) =    -1002.75501037


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




--------------------------------------- Iteration      4(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4431: real time      0.4441
    SETDIJ:  cpu time      1.8467: real time      1.8511
    TRIAL :  cpu time      2.0593: real time      2.0671
    CORREC:  cpu time      3.2736: real time      3.2831
    EDDIAG:  cpu time      0.5576: real time      0.5592
    CHARGE:  cpu time      0.1705: real time      0.1709
    --------------------------------------------
      LOOP:  cpu time      8.3517: real time      8.3769

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1954322E-07  (-0.9968306E-07)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1449418 magnetization      -0.0679210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.52636707
  Ewald energy   TEWEN  =     -6902.79785604
  -Hartree energ DENC   =    -62844.79473460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66493097
  PAW double counting   =     84639.06029601   -92072.36923208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.32162327
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75501035 eV

  energy without entropy =    -1002.75501035  energy(sigma->0) =    -1002.75501035


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


  average scaling for gradient   0.4224


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.2994       2 -54.7846       3 -51.7665       4 -55.1687       5 -55.1496
       6 -50.6742       7 -50.6118       8 -52.0173       9 -50.2529      10-103.6660
      11-105.1427      12-103.9386      13-104.8424      14-105.3493      15-103.9069
      16-105.2226      17-106.2333      18-105.7364      19-105.4300      20-105.4343
      21-105.2474      22-104.2838      23-105.4317      24 -85.3158      25 -85.4711
      26 -86.3216      27 -85.2184      28 -85.3433      29 -85.6311      30 -85.2470
      31 -83.8160      32 -87.2019      33 -85.5351      34 -84.4183      35 -85.2429
      36 -85.4742      37 -86.2184      38-125.9784      39-122.8890      40-125.6054
      41-126.5094      42-127.7247      43-125.5361      44-125.3980      45-124.9477
      46-122.3239      47-123.3165      48-127.3208      49-125.3176      50-125.5512
      51-125.5340      52-125.3402      53-124.8755      54-124.2473      55-123.0319
      56-123.2690      57-122.5167      58-125.3663      59-126.5362      60-127.2814
      61-125.4410      62-125.4833      63-125.2679      64-124.2688      65-125.2498
      66-125.0980      67-125.1614      68-125.3712      69-122.5479      70-125.5318
      71-127.7432      72-122.4865      73-126.1911      74-123.5856      75-123.0423
      76-124.9810      77-127.5498      78-126.8468      79-126.7077      80-122.7913
      81-126.9018      82-124.2975      83-122.5294      84-125.9487      85-123.5655
      86-125.3739      87-125.7825      88-125.4543      89-125.5212      90-124.0153
      91-125.5454      92-123.6908      93-123.1095      94-126.7289      95-127.0767
      96-125.4212      97-125.3117      98-123.9550      99-124.8956     100-125.9407
     101-124.9830     102-126.8303     103-126.6835     104-127.0370     105-122.2320
     106-123.8163     107-125.5692     108-124.7005     109-123.2560
 
 
 
 E-fermi :   0.3927     XC(G=0):  -6.8023     alpha+bet : -6.2452

 Fermi energy:         0.3926677463

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1191      1.00000
      2    -141.1093      1.00000
      3    -140.7331      1.00000
      4    -137.9520      1.00000
      5    -137.6895      1.00000
      6    -136.6063      1.00000
      7    -136.5392      1.00000
      8    -136.1836      1.00000
      9    -113.5364      1.00000
     10    -107.0576      1.00000
     11    -106.5609      1.00000
     12    -106.2594      1.00000
     13    -106.2548      1.00000
     14    -106.2538      1.00000
     15    -106.1743      1.00000
     16    -106.0667      1.00000
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    520       9.8544      0.00000
 Fermi energy:         0.3926677463

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1192      1.00000
      2    -141.1090      1.00000
      3    -140.7331      1.00000
      4    -137.9520      1.00000
      5    -137.6895      1.00000
      6    -136.6064      1.00000
      7    -136.5392      1.00000
      8    -136.1836      1.00000
      9    -113.6112      1.00000
     10    -107.0576      1.00000
     11    -106.5609      1.00000
     12    -106.2594      1.00000
     13    -106.2548      1.00000
     14    -106.2538      1.00000
     15    -106.1742      1.00000
     16    -106.0666      1.00000
     17    -106.0435      1.00000
     18    -105.9646      1.00000
     19    -105.6659      1.00000
     20    -105.1063      1.00000
     21    -104.7645      1.00000
     22    -104.7300      1.00000
     23    -104.4873      1.00000
     24     -95.3624      1.00000
     25     -95.3592      1.00000
     26     -95.3402      1.00000
     27     -95.3288      1.00000
     28     -95.3143      1.00000
     29     -95.3006      1.00000
     30     -94.9816      1.00000
     31     -94.9497      1.00000
     32     -94.9292      1.00000
     33     -92.2460      1.00000
     34     -92.1353      1.00000
     35     -92.1208      1.00000
     36     -91.9873      1.00000
     37     -91.8694      1.00000
     38     -91.8556      1.00000
     39     -90.8289      1.00000
     40     -90.8220      1.00000
     41     -90.8104      1.00000
     42     -90.7854      1.00000
     43     -90.7522      1.00000
     44     -90.7230      1.00000
     45     -90.4097      1.00000
     46     -90.4011      1.00000
     47     -90.3869      1.00000
     48     -69.5308      1.00000
     49     -69.5203      1.00000
     50     -69.5097      1.00000
     51     -66.8298      1.00000
     52     -66.7763      1.00000
     53     -66.7508      1.00000
     54     -66.3124      1.00000
     55     -66.3002      1.00000
     56     -66.2551      1.00000
     57     -66.0346      1.00000
     58     -66.0149      1.00000
     59     -66.0101      1.00000
     60     -65.9942      1.00000
     61     -65.9925      1.00000
     62     -65.9881      1.00000
     63     -65.9409      1.00000
     64     -65.9397      1.00000
     65     -65.9376      1.00000
     66     -65.9243      1.00000
     67     -65.9144      1.00000
     68     -65.8684      1.00000
     69     -65.8323      1.00000
     70     -65.8233      1.00000
     71     -65.8168      1.00000
     72     -65.7715      1.00000
     73     -65.7371      1.00000
     74     -65.7320      1.00000
     75     -65.7220      1.00000
     76     -65.7058      1.00000
     77     -65.6394      1.00000
     78     -65.4152      1.00000
     79     -65.3994      1.00000
     80     -65.3678      1.00000
     81     -64.8871      1.00000
     82     -64.8498      1.00000
     83     -64.7660      1.00000
     84     -64.5419      1.00000
     85     -64.5054      1.00000
     86     -64.4957      1.00000
     87     -64.4570      1.00000
     88     -64.4379      1.00000
     89     -64.4111      1.00000
     90     -64.2538      1.00000
     91     -64.2248      1.00000
     92     -64.1697      1.00000
     93     -26.5735      1.00000
     94     -25.8491      1.00000
     95     -25.7675      1.00000
     96     -25.2690      1.00000
     97     -25.0755      1.00000
     98     -24.9912      1.00000
     99     -24.9537      1.00000
    100     -24.7825      1.00000
    101     -24.7079      1.00000
    102     -24.6786      1.00000
    103     -24.5104      1.00000
    104     -24.4823      1.00000
    105     -24.3568      1.00000
    106     -24.1288      1.00000
    107     -23.9059      1.00000
    108     -23.8185      1.00000
    109     -23.7158      1.00000
    110     -23.3693      1.00000
    111     -23.1720      1.00000
    112     -23.1503      1.00000
    113     -23.0995      1.00000
    114     -23.0760      1.00000
    115     -23.0219      1.00000
    116     -22.9620      1.00000
    117     -22.9438      1.00000
    118     -22.9090      1.00000
    119     -22.7728      1.00000
    120     -22.7348      1.00000
    121     -22.6914      1.00000
    122     -22.6136      1.00000
    123     -22.4359      1.00000
    124     -22.3456      1.00000
    125     -22.2679      1.00000
    126     -22.2094      1.00000
    127     -22.1931      1.00000
    128     -22.1276      1.00000
    129     -22.0827      1.00000
    130     -22.0705      1.00000
    131     -22.0460      1.00000
    132     -22.0369      1.00000
    133     -22.0140      1.00000
    134     -21.9488      1.00000
    135     -21.9012      1.00000
    136     -21.8846      1.00000
    137     -21.8745      1.00000
    138     -21.7278      1.00000
    139     -21.7120      1.00000
    140     -21.6824      1.00000
    141     -21.4963      1.00000
    142     -21.3218      1.00000
    143     -21.1650      1.00000
    144     -20.8091      1.00000
    145     -20.7538      1.00000
    146     -20.7098      1.00000
    147     -20.6272      1.00000
    148     -20.5889      1.00000
    149     -20.3526      1.00000
    150     -20.2906      1.00000
    151     -19.8942      1.00000
    152     -19.8645      1.00000
    153     -19.8520      1.00000
    154     -19.7308      1.00000
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    158     -19.0889      1.00000
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    166     -14.3082      1.00000
    167     -14.0382      1.00000
    168     -13.7726      1.00000
    169     -13.3010      1.00000
    170     -12.7835      1.00000
    171     -12.7435      1.00000
    172     -12.5542      1.00000
    173     -12.2997      1.00000
    174     -12.2027      1.00000
    175     -12.0562      1.00000
    176     -11.8768      1.00000
    177     -11.5778      1.00000
    178     -11.5737      1.00000
    179     -11.4239      1.00000
    180     -11.2472      1.00000
    181     -10.9311      1.00000
    182     -10.7601      1.00000
    183     -10.6282      1.00000
    184     -10.5545      1.00000
    185     -10.4029      1.00000
    186     -10.3785      1.00000
    187     -10.2543      1.00000
    188     -10.1564      1.00000
    189     -10.0489      1.00000
    190     -10.0168      1.00000
    191      -9.9214      1.00000
    192      -9.7842      1.00000
    193      -9.6995      1.00000
    194      -9.6146      1.00000
    195      -9.4947      1.00000
    196      -9.4184      1.00000
    197      -9.3042      1.00000
    198      -9.2528      1.00000
    199      -9.2054      1.00000
    200      -9.0641      1.00000
    201      -8.9874      1.00000
    202      -8.9370      1.00000
    203      -8.9261      1.00000
    204      -8.8652      1.00000
    205      -8.8348      1.00000
    206      -8.8001      1.00000
    207      -8.7801      1.00000
    208      -8.7467      1.00000
    209      -8.6342      1.00000
    210      -8.5726      1.00000
    211      -8.5146      1.00000
    212      -8.4752      1.00000
    213      -8.4611      1.00000
    214      -8.3418      1.00000
    215      -8.2699      1.00000
    216      -8.1963      1.00000
    217      -8.0468      1.00000
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    219      -7.9352      1.00000
    220      -7.8435      1.00000
    221      -7.7911      1.00000
    222      -7.6869      1.00000
    223      -7.6386      1.00000
    224      -7.6058      1.00000
    225      -7.5871      1.00000
    226      -7.5345      1.00000
    227      -7.4792      1.00000
    228      -7.4637      1.00000
    229      -7.4182      1.00000
    230      -7.3670      1.00000
    231      -7.3353      1.00000
    232      -7.2780      1.00000
    233      -7.2678      1.00000
    234      -7.2328      1.00000
    235      -7.0699      1.00000
    236      -7.0179      1.00000
    237      -6.9309      1.00000
    238      -6.8184      1.00000
    239      -6.7928      1.00000
    240      -6.7675      1.00000
    241      -6.6886      1.00000
    242      -6.6064      1.00000
    243      -6.5726      1.00000
    244      -6.5467      1.00000
    245      -6.4892      1.00000
    246      -6.4603      1.00000
    247      -6.4046      1.00000
    248      -6.3530      1.00000
    249      -6.3257      1.00000
    250      -6.3168      1.00000
    251      -6.2326      1.00000
    252      -6.1823      1.00000
    253      -6.1693      1.00000
    254      -6.1411      1.00000
    255      -6.0815      1.00000
    256      -6.0761      1.00000
    257      -6.0268      1.00000
    258      -6.0050      1.00000
    259      -5.9716      1.00000
    260      -5.9518      1.00000
    261      -5.9259      1.00000
    262      -5.9114      1.00000
    263      -5.8696      1.00000
    264      -5.8509      1.00000
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    266      -5.7976      1.00000
    267      -5.7643      1.00000
    268      -5.7443      1.00000
    269      -5.7185      1.00000
    270      -5.7098      1.00000
    271      -5.6795      1.00000
    272      -5.6384      1.00000
    273      -5.6137      1.00000
    274      -5.6011      1.00000
    275      -5.5518      1.00000
    276      -5.5319      1.00000
    277      -5.5063      1.00000
    278      -5.4925      1.00000
    279      -5.4903      1.00000
    280      -5.4384      1.00000
    281      -5.4182      1.00000
    282      -5.3960      1.00000
    283      -5.3888      1.00000
    284      -5.3546      1.00000
    285      -5.3299      1.00000
    286      -5.3205      1.00000
    287      -5.3056      1.00000
    288      -5.2900      1.00000
    289      -5.2880      1.00000
    290      -5.2204      1.00000
    291      -5.2076      1.00000
    292      -5.1806      1.00000
    293      -5.1251      1.00000
    294      -5.0893      1.00000
    295      -5.0756      1.00000
    296      -5.0286      1.00000
    297      -5.0052      1.00000
    298      -4.9467      1.00000
    299      -4.9227      1.00000
    300      -4.8694      1.00000
    301      -4.7951      1.00000
    302      -4.7906      1.00000
    303      -4.7598      1.00000
    304      -4.6882      1.00000
    305      -4.6398      1.00000
    306      -4.6066      1.00000
    307      -4.5655      1.00000
    308      -4.4924      1.00000
    309      -4.4629      1.00000
    310      -4.4488      1.00000
    311      -4.4266      1.00000
    312      -4.3836      1.00000
    313      -4.3478      1.00000
    314      -4.3081      1.00000
    315      -4.2845      1.00000
    316      -4.2674      1.00000
    317      -4.2325      1.00000
    318      -4.2095      1.00000
    319      -4.1875      1.00000
    320      -4.1325      1.00000
    321      -4.0836      1.00000
    322      -4.0581      1.00000
    323      -4.0356      1.00000
    324      -4.0110      1.00000
    325      -3.9772      1.00000
    326      -3.9474      1.00000
    327      -3.9126      1.00000
    328      -3.8820      1.00000
    329      -3.8724      1.00000
    330      -3.8325      1.00000
    331      -3.8238      1.00000
    332      -3.7819      1.00000
    333      -3.7661      1.00000
    334      -3.7547      1.00000
    335      -3.7074      1.00000
    336      -3.6886      1.00000
    337      -3.6530      1.00000
    338      -3.6347      1.00000
    339      -3.6090      1.00000
    340      -3.6015      1.00000
    341      -3.5465      1.00000
    342      -3.5105      1.00000
    343      -3.4517      1.00000
    344      -3.4328      1.00000
    345      -3.3674      1.00000
    346      -3.3223      1.00000
    347      -3.2671      1.00000
    348      -3.2205      1.00000
    349      -3.1864      1.00000
    350      -3.1414      1.00000
    351      -3.1222      1.00000
    352      -3.0550      1.00000
    353      -3.0230      1.00000
    354      -2.9751      1.00000
    355      -2.8884      1.00000
    356      -2.8567      1.00000
    357      -2.8323      1.00000
    358      -2.7493      1.00000
    359      -2.7460      1.00000
    360      -2.7296      1.00000
    361      -2.6756      1.00000
    362      -2.6332      1.00000
    363      -2.5407      1.00000
    364      -2.4718      1.00000
    365      -2.4573      1.00000
    366      -2.4124      1.00000
    367      -2.3625      1.00000
    368      -2.2978      1.00000
    369      -2.2690      1.00000
    370      -2.1438      1.00000
    371      -2.0831      1.00000
    372      -1.8438      1.00000
    373      -1.7552      1.00000
    374      -1.7313      1.00000
    375      -1.5971      1.00000
    376      -1.5435      1.00000
    377      -1.4711      1.00000
    378      -1.4169      1.00000
    379      -1.2528      1.00000
    380      -0.9864      1.00000
    381      -0.1328      1.00000
    382      -0.1171      1.00000
    383      -0.1011      1.00000
    384      -0.0572      1.00000
    385      -0.0382      1.00000
    386       1.3437      0.00000
    387       3.3009      0.00000
    388       4.1742      0.00000
    389       4.2003      0.00000
    390       4.3717      0.00000
    391       4.5170      0.00000
    392       4.7454      0.00000
    393       4.9365      0.00000
    394       4.9885      0.00000
    395       5.0434      0.00000
    396       5.1116      0.00000
    397       5.1857      0.00000
    398       5.2867      0.00000
    399       5.3424      0.00000
    400       5.3968      0.00000
    401       5.5642      0.00000
    402       5.6033      0.00000
    403       5.6349      0.00000
    404       5.6579      0.00000
    405       5.7431      0.00000
    406       5.8177      0.00000
    407       5.8415      0.00000
    408       5.9509      0.00000
    409       6.0093      0.00000
    410       6.0320      0.00000
    411       6.0646      0.00000
    412       6.1377      0.00000
    413       6.1798      0.00000
    414       6.1899      0.00000
    415       6.2180      0.00000
    416       6.2917      0.00000
    417       6.3162      0.00000
    418       6.3676      0.00000
    419       6.4166      0.00000
    420       6.4412      0.00000
    421       6.5028      0.00000
    422       6.5345      0.00000
    423       6.5645      0.00000
    424       6.6234      0.00000
    425       6.6726      0.00000
    426       6.7167      0.00000
    427       6.7574      0.00000
    428       6.8235      0.00000
    429       6.8723      0.00000
    430       6.9082      0.00000
    431       6.9987      0.00000
    432       7.0040      0.00000
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    455       7.7346      0.00000
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    479       8.4583      0.00000
    480       8.4859      0.00000
    481       8.5244      0.00000
    482       8.5439      0.00000
    483       8.5766      0.00000
    484       8.6342      0.00000
    485       8.6672      0.00000
    486       8.6782      0.00000
    487       8.6961      0.00000
    488       8.7482      0.00000
    489       8.7864      0.00000
    490       8.8190      0.00000
    491       8.8373      0.00000
    492       8.8498      0.00000
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    494       8.9627      0.00000
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    507       9.3771      0.00000
    508       9.4022      0.00000
    509       9.4459      0.00000
    510       9.4828      0.00000
    511       9.5654      0.00000
    512       9.5832      0.00000
    513       9.6054      0.00000
    514       9.6296      0.00000
    515       9.6461      0.00000
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    517       9.7319      0.00000
    518       9.7765      0.00000
    519       9.8199      0.00000
    520       9.8671      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
-80.079  15.952 -16.271   0.021  -0.001   0.017   0.019  -0.002
 15.952   3.731  -6.565  -0.006   0.003  -0.002  -0.006   0.004
-16.271  -6.565  15.471   0.009  -0.004   0.004   0.001   0.002
  0.021  -0.006   0.009 -72.946   0.018   0.032 -63.606   0.015
 -0.001   0.003  -0.004   0.018 -72.949  -0.029   0.015 -63.609
  0.017  -0.002   0.004   0.032  -0.029 -72.935   0.027  -0.024
  0.019  -0.006   0.001 -63.606   0.015   0.027 -55.516   0.012
 -0.002   0.004   0.002   0.015 -63.609  -0.024   0.012 -55.520
  0.014  -0.002   0.004   0.027  -0.024 -63.598   0.022  -0.020
  0.029   0.005  -0.038   8.818   0.014   0.020   5.215   0.013
 -0.018  -0.007   0.038   0.014   8.822  -0.019   0.013   5.219
  0.007  -0.002   0.006   0.020  -0.019   8.834   0.017  -0.015
  0.035  -0.009   0.020   0.012  -0.000   0.021   0.011   0.000
  0.019  -0.006   0.010  -0.006   0.022  -0.000  -0.005   0.018
 -0.005   0.001  -0.003  -0.013  -0.007  -0.007  -0.011  -0.005
 -0.032   0.008  -0.020  -0.000   0.012  -0.006   0.000   0.010
  0.006  -0.004   0.009  -0.023  -0.000   0.012  -0.020   0.000
 -0.031   0.009  -0.010  -0.007   0.001  -0.019  -0.006   0.000
 -0.020   0.004  -0.002   0.006  -0.021   0.001   0.008  -0.020
  0.004  -0.001   0.003   0.010   0.008   0.005   0.010   0.009
  0.027  -0.008   0.012   0.001  -0.009   0.010   0.000  -0.008
 -0.007   0.003  -0.003   0.020   0.002  -0.011   0.019   0.001
  0.027  -0.005   0.007   0.001  -0.001   0.018  -0.000  -0.001
  0.021   0.000   0.001  -0.009   0.021  -0.001  -0.009   0.019
 -0.003   0.002  -0.001  -0.009  -0.013  -0.002  -0.008  -0.012
 -0.023   0.006  -0.007  -0.001   0.005  -0.016  -0.001   0.004
  0.008  -0.001   0.000  -0.018  -0.003   0.008  -0.016  -0.003
 -0.000  -0.000   0.000  -0.001   0.000   0.001  -0.001   0.000
  0.001   0.000  -0.001  -0.001   0.001   0.000  -0.001   0.001
 -0.001  -0.000   0.002  -0.001  -0.001  -0.000  -0.001  -0.001
 -0.000  -0.000   0.001  -0.000  -0.000   0.001  -0.000  -0.000
 -0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000
  0.002   0.000  -0.004   0.001  -0.001  -0.000   0.001  -0.001
 -0.001  -0.000   0.004  -0.001   0.000  -0.001  -0.001   0.000
  0.001   0.000   0.000   0.001  -0.002  -0.010   0.001  -0.002
 -0.001  -0.001   0.000   0.009  -0.010  -0.007   0.008  -0.008
  0.001   0.002  -0.000   0.002  -0.003   0.002   0.002  -0.002
  0.000   0.001  -0.000   0.005   0.001  -0.006   0.004   0.001
  0.000   0.000  -0.000   0.002   0.010   0.003   0.002   0.008
 -0.002  -0.003   0.001   0.002   0.001   0.007   0.001   0.001
  0.002   0.003  -0.001   0.011  -0.001  -0.000   0.009  -0.001
 pseudopotential strength for first ion, spin component:           2
-80.026  15.954 -16.308   0.016   0.004   0.015   0.014   0.003
 15.954   3.761  -6.468  -0.004   0.001  -0.001  -0.004   0.001
-16.308  -6.468  15.989  -0.005   0.008   0.001  -0.004   0.006
  0.016  -0.004  -0.005 -72.986   0.002   0.006 -63.647   0.003
  0.004   0.001   0.008   0.002 -72.995  -0.004   0.003 -63.654
  0.015  -0.001   0.001   0.006  -0.004 -72.992   0.007  -0.006
  0.014  -0.004  -0.004 -63.647   0.003   0.007 -55.550   0.003
  0.003   0.001   0.006   0.003 -63.654  -0.006   0.003 -55.556
  0.013  -0.001   0.002   0.007  -0.006 -63.650   0.008  -0.006
  0.015   0.003   0.001   8.733  -0.006  -0.022   5.156  -0.006
 -0.005  -0.005   0.004  -0.006   8.727   0.024  -0.006   5.151
  0.003  -0.004   0.008  -0.022   0.024   8.710  -0.023   0.025
  0.007   0.011  -0.017   0.013   0.001   0.021   0.012   0.001
  0.002   0.003  -0.006  -0.006   0.018   0.001  -0.006   0.017
 -0.004  -0.002   0.002  -0.013  -0.004  -0.007  -0.012  -0.004
 -0.005  -0.012   0.018   0.001   0.010  -0.002   0.001   0.009
 -0.003   0.005  -0.008  -0.020   0.002   0.009  -0.018   0.002
  0.010  -0.005  -0.016  -0.007  -0.001  -0.016  -0.006  -0.001
  0.002  -0.002  -0.003   0.005  -0.015  -0.001   0.005  -0.013
  0.000   0.001   0.003   0.009   0.005   0.004   0.009   0.005
 -0.013   0.006   0.019  -0.001  -0.006   0.003  -0.001  -0.005
  0.009  -0.003  -0.008   0.015  -0.001  -0.006   0.014  -0.001
 -0.030  -0.015   0.010   0.000   0.000   0.004  -0.001   0.000
 -0.008  -0.003   0.001   0.001   0.003   0.000   0.001   0.003
  0.004   0.003  -0.002  -0.002   0.001  -0.001  -0.001   0.000
  0.034   0.016  -0.010   0.000   0.000   0.001   0.000  -0.001
 -0.016  -0.006   0.004  -0.002  -0.000   0.002  -0.001  -0.001
 -0.000  -0.000   0.001   0.004  -0.001   0.010   0.003  -0.000
  0.000   0.000  -0.000  -0.007   0.007   0.001  -0.006   0.006
 -0.001  -0.000   0.002  -0.001   0.003  -0.003  -0.001   0.003
 -0.000  -0.000   0.000  -0.001  -0.002   0.006  -0.001  -0.002
  0.000   0.000  -0.000  -0.003  -0.009  -0.002  -0.002  -0.007
  0.001   0.000  -0.002  -0.003   0.003  -0.008  -0.002   0.002
 -0.001  -0.000   0.003  -0.008  -0.001   0.002  -0.007  -0.000
  0.000   0.001  -0.000  -0.006   0.002  -0.020  -0.007   0.002
 -0.001  -0.000  -0.000   0.013  -0.013  -0.001   0.014  -0.014
  0.002   0.001   0.001   0.003  -0.008   0.006   0.003  -0.007
  0.000   0.000   0.001   0.002   0.006  -0.012   0.002   0.006
  0.000  -0.000   0.000   0.006   0.018   0.004   0.006   0.019
 -0.003  -0.001  -0.001   0.007  -0.005   0.017   0.007  -0.006
  0.003   0.002   0.001   0.017   0.002  -0.003   0.018   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.009   1.010  -0.001  -0.132   0.113   0.003   0.141  -0.121  -0.003  -0.004   0.003   0.000  -0.051  -0.007   0.012   0.055
  0.005  -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
  0.001  -0.132   0.000   1.979  -0.015   0.003  -0.001   0.016  -0.002   0.001  -0.000  -0.000   0.036   0.018   0.001   0.005
 -0.001   0.113  -0.000  -0.015   1.993  -0.014   0.016  -0.017   0.014  -0.000   0.001  -0.000   0.004  -0.032   0.033   0.016
 -0.000   0.003   0.000   0.003  -0.014   1.981  -0.002   0.014  -0.004  -0.000  -0.000   0.001  -0.021   0.004  -0.009   0.051
 -0.001   0.141  -0.000  -0.001   0.016  -0.002   0.031  -0.016   0.002  -0.001   0.000  -0.000  -0.040  -0.019  -0.000  -0.006
  0.001  -0.121   0.000   0.016  -0.017   0.014  -0.016   0.049  -0.015   0.000  -0.001   0.000  -0.004   0.034  -0.036  -0.018
  0.000  -0.003  -0.000  -0.002   0.014  -0.004   0.002  -0.015   0.034  -0.000   0.000  -0.001   0.023  -0.005   0.010  -0.055
  0.000  -0.004   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.001   0.000  -0.000   0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -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   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001
 -0.000  -0.051  -0.000   0.036   0.004  -0.021  -0.040  -0.004   0.023   0.001   0.000  -0.000   1.996  -0.002  -0.001   0.004
  0.000  -0.007  -0.000   0.018  -0.032   0.004  -0.019   0.034  -0.005   0.000  -0.001   0.000  -0.002   2.001   0.003   0.004
  0.000   0.012   0.000   0.001   0.033  -0.009  -0.000  -0.036   0.010  -0.000   0.001  -0.000  -0.001   0.003   2.000  -0.004
  0.000   0.055   0.000   0.005   0.016   0.051  -0.006  -0.018  -0.055   0.000   0.000   0.001   0.004   0.004  -0.004   1.999
  0.000  -0.015  -0.000   0.014   0.015  -0.002  -0.015  -0.017   0.002  -0.000   0.000  -0.000  -0.003  -0.003  -0.001   0.001
  0.000  -0.002  -0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.004   0.000   0.001   0.000
  0.000  -0.002   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.005  -0.001  -0.001
  0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.001  -0.004   0.001
  0.000   0.001  -0.000  -0.001   0.002  -0.001   0.001  -0.002   0.001  -0.000   0.000  -0.000   0.000  -0.001   0.001  -0.005
  0.000  -0.001   0.000   0.000  -0.001   0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000   0.000   0.001   0.000   0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001  -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  -0.001   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  -0.001
 -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  -0.002  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.001
 -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001
 -0.000  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.001
  0.000   0.001  -0.000   0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -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  -0.001
 -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  -0.001  -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  -0.001   0.000  -0.000  -0.000
 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   0.971  -0.001  -0.130   0.111  -0.016   0.141  -0.121   0.017  -0.004   0.003  -0.000   0.072   0.030  -0.011  -0.073
 -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000   0.001
  0.000  -0.130   0.000   0.014  -0.016  -0.003  -0.018   0.017   0.001   0.000  -0.001  -0.000   0.001   0.017   0.010   0.005
 -0.000   0.111  -0.000  -0.016   0.012   0.001   0.017  -0.017   0.002  -0.001  -0.000   0.000   0.005  -0.029   0.020  -0.009
 -0.000  -0.016   0.000  -0.003   0.001  -0.004   0.001   0.002  -0.001  -0.000   0.000  -0.001  -0.022   0.001   0.002   0.029
 -0.000   0.141  -0.000  -0.018   0.017   0.001   0.023  -0.017   0.002  -0.001   0.000  -0.000  -0.001  -0.018  -0.011  -0.006
  0.000  -0.121   0.000   0.017  -0.017   0.002  -0.017   0.022  -0.004   0.000  -0.001   0.000  -0.006   0.031  -0.022   0.010
  0.000   0.017  -0.000   0.001   0.002  -0.001   0.002  -0.004   0.007  -0.000   0.000  -0.000   0.024  -0.001  -0.002  -0.031
 -0.000  -0.004   0.000   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001   0.000   0.000
  0.000   0.003  -0.000  -0.001  -0.000   0.000   0.000  -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  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.001
  0.000   0.072  -0.001   0.001   0.005  -0.022  -0.001  -0.006   0.024   0.000   0.000  -0.001  -0.004   0.001  -0.001  -0.004
  0.000   0.030  -0.000   0.017  -0.029   0.001  -0.018   0.031  -0.001   0.001  -0.001   0.000   0.001  -0.008   0.001  -0.001
 -0.000  -0.011   0.000   0.010   0.020   0.002  -0.011  -0.022  -0.002   0.000   0.001   0.000  -0.001   0.001  -0.008   0.000
 -0.000  -0.073   0.001   0.005  -0.009   0.029  -0.006   0.010  -0.031   0.000  -0.000   0.001  -0.004  -0.001   0.000  -0.003
  0.000   0.034  -0.000   0.025   0.008  -0.012  -0.027  -0.008   0.013   0.001   0.000  -0.000   0.001   0.000  -0.001  -0.002
  0.000  -0.003   0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.012  -0.001  -0.001   0.001
  0.000  -0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.012  -0.000   0.001
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.012  -0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.001  -0.000   0.012
  0.000  -0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.001   0.000   0.002   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000   0.000   0.001
  0.000   0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.002   0.002  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.002  -0.000
 -0.000   0.000  -0.000  -0.000  -0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.002
 -0.000  -0.001   0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002  -0.000   0.001
  0.000   0.001  -0.000  -0.002   0.000   0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   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 ----------------------------------------


    FORLOC:  cpu time      0.0073: real time      0.0073
    FORNL :  cpu time      0.3297: real time      0.3306
    STRESS:  cpu time      3.1159: real time      3.1247
    FORCOR:  cpu time      0.4771: real time      0.4784
    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  1016.52637  1016.52637  1016.52637
  Ewald    -127.62357 -1778.18231 -4997.33791  -961.95938  -589.72977 -2335.36417
  Hartree 22770.94625 21415.18540 18658.66131  -972.02970  -524.26219 -2291.03407
  E(xc)   -4579.29941 -4579.30532 -4578.02211    -0.49949     0.35323    -0.33139
  Local  -38044.21044-35037.76335-29073.44391  1939.77207  1110.23334  4627.25482
  n-local   443.33383   430.20136   416.04194     7.47282    -3.72886     3.08892
  augment  3752.00682  3752.44584  3755.11020    -1.19226     0.78930    -0.81888
  Kinetic 14768.74495 14780.82561 14801.58592   -11.65550     6.73636    -2.75481
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.42479    -0.06640    -0.87820    -0.09144     0.39140     0.04041
  in kB       0.30224    -0.04724    -0.62484    -0.06506     0.27848     0.02875
  external pressure =       -0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2251.82
      direct lattice vectors                 reciprocal lattice vectors
    13.720291656  0.213601269  0.077975042     0.072244207  0.041181826 -0.000103630
    -6.675970628 11.711186213 -0.117412185    -0.001321566  0.084641858  0.000675430
     0.082387104 -0.109571331 13.892194394    -0.000416667  0.000484217  0.071989159

  length of vectors
    13.722175802 13.480884687 13.892870783     0.083157555  0.084654870  0.071991993


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.711E+03 0.270E+03 -.609E+03   0.712E+03 -.265E+03 0.605E+03   -.284E+00 -.518E+01 0.384E+01
   -.581E+02 0.265E+03 0.248E+03   0.515E+02 -.264E+03 -.246E+03   0.663E+01 -.141E+01 -.216E+01
   -.514E+02 -.259E+03 -.171E+03   0.509E+02 0.270E+03 0.173E+03   0.501E+00 -.112E+02 -.204E+01
   -.176E+03 -.274E+03 0.216E+03   0.177E+03 0.278E+03 -.215E+03   -.220E+00 -.320E+01 -.705E+00
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 -----------------------------------------------------------------------------------------------
   -.390E+01 0.108E+01 0.865E+01   0.774E-12 0.817E-12 0.192E-11   0.392E+01 -.108E+01 -.866E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71390      3.93771      9.56985        -0.086924     -0.008688      0.070343
     -1.31673      5.17519      7.50858         0.073078      0.002970      0.074022
     12.14462      2.97785      1.36284         0.050867     -0.072920     -0.002256
      3.16349      7.77969      7.77123         0.010477     -0.072408     -0.027506
      4.00704      3.91447      6.09837         0.048048     -0.063336     -0.030004
     -1.28938     10.36462     10.59008        -0.019408      0.008533      0.022144
      8.40226      6.70109      3.08170         0.010513     -0.006368      0.024749
      8.37911      1.53285      3.09069        -0.011465     -0.003470      0.015522
      8.56358      9.04050     12.57501         0.009848     -0.016126      0.030469
     -3.79168     11.41089     12.40103        -0.006536     -0.026632      0.010642
      5.50406      8.83826     12.39475        -0.024135      0.016320      0.071535
      8.51972      9.31006      1.71765         0.022690     -0.051018     -0.042254
      1.61101      2.86011      1.42916        -0.008744     -0.115374     -0.036518
     -1.40821      2.56680     12.18657         0.046335     -0.012201     -0.044542
      9.86891      4.22571      3.19131        -0.042225      0.048906      0.059479
      5.43520      1.51554      2.87339         0.002138     -0.037447     -0.054496
      1.56357      5.10482     10.81938         0.025882      0.000509      0.008967
      8.61771      1.29485      6.11059         0.025817     -0.030977     -0.028883
     -1.24685     10.48939      7.51214         0.011140     -0.009608     -0.003805
      5.46793      6.86885      3.17274        -0.049252     -0.045578      0.051702
      1.71533     10.52209     10.81933        -0.001326     -0.068035     -0.036474
     -2.76651      7.82198     10.55179         0.002930      0.016277     -0.012668
      8.55112      6.47846      6.24179         0.080966     -0.030972     -0.069393
     -1.46485      5.06637     10.65283        -0.039882      0.091275     -0.005915
      5.57843      1.43454      6.10711        -0.091842      0.021470      0.013777
      5.58506      6.58897      6.33172        -0.216553      0.117397     -0.226253
     -2.85209      7.75438      7.37556        -0.012113      0.044188     -0.038017
      3.80958      4.15083      3.02074         0.006529      0.060690      0.000107
      3.09888      7.75708     10.94734        -0.104402     -0.048248      0.042241
     10.17699      4.03107      6.31505         0.016929     -0.014019     -0.106621
      2.98414      0.15121      1.74746        -0.040192     -0.027620     -0.039353
      1.64993      5.23347      7.56610        -0.063103      0.043142      0.066319
      1.87130     10.41039      7.60218        -0.051817      0.038462      0.011113
      1.83054      2.52412     12.23011        -0.051587      0.101032     -0.005201
      5.29705      9.37534      1.56393        -0.092932     -0.075275      0.002722
      4.18697     11.67567     12.10984        -0.136976     -0.003382      0.040396
     10.78905      0.35216      1.36319        -0.025378     -0.045157     -0.028007
     12.02660      1.21737      1.35861         0.015329      0.048653      0.001142
     -1.31108      8.73458     10.43775        -0.003876     -0.011290     -0.004866
     -0.08995      5.27365     11.28395        -0.009249      0.004635      0.014911
     -1.83343      6.58642      6.93261        -0.000979      0.011032     -0.007520
      2.10194      6.66210      7.15646         0.049670      0.005982      0.005859
      6.96916      1.69801      6.67258        -0.003380     -0.003061      0.007150
      4.98280     10.43513     11.82206         0.045592     -0.062040     -0.021662
      6.73355      9.76647      1.68062         0.053451      0.017784      0.019275
     -5.21564     10.45382     12.45028        -0.001635      0.008788     -0.007340
      8.55465      3.09725      3.29117         0.010990      0.008364     -0.016169
      5.08229      5.10203      6.35289        -0.018445      0.039522      0.011212
      4.78473      3.13009      2.47452         0.027088     -0.018163     -0.006620
      2.33076      8.96825     11.39998        -0.011330      0.057403     -0.008403
      0.46311     10.10548      7.13704        -0.009567      0.006736     -0.019771
      9.27187      5.04740      7.01280        -0.051283      0.044646      0.029913
      0.31223      2.41342     12.06458         0.022305      0.015279      0.009248
      2.10710      1.35802      2.12888         0.000010      0.004776      0.000526
      6.92406      6.52971      2.40419         0.029903      0.001791     -0.026666
     11.19640      3.38838      2.53082         0.007325      0.014163      0.014177
     -2.47004     10.82969     11.53243         0.000406      0.007822     -0.018485
     -1.95911      3.65779     10.91082        -0.011109     -0.040993      0.032811
     -2.14034      3.89175      6.99730         0.002879     -0.019917      0.000379
      4.64038      7.36000      7.30522         0.036439      0.012107      0.002672
      5.01827      0.09306      6.51605         0.012458      0.054838     -0.026433
      4.52871      7.74793     11.40614         0.049575     -0.001879     -0.000149
      4.78874      8.39056      2.60016         0.012056      0.055832     -0.048981
      4.29354      0.26552      2.54381         0.048638      0.015641      0.007463
     -4.08629      7.59736      6.50552         0.006117      0.005866      0.002049
      2.32951      3.65729     11.29725        -0.002298     -0.031417      0.021138
      2.45526      4.09693      2.36489         0.025758      0.031050      0.036616
      2.84900     11.71575     11.41617         0.086699      0.029456      0.023053
      8.79179      8.25621      3.03910        -0.006163      0.009871     -0.011530
      2.46994     11.64140      6.97189         0.011615      0.023959     -0.020405
      2.59905      4.22672      6.90068        -0.012672     -0.036627      0.009566
     -4.13297      8.27604     11.39373        -0.001426      0.002471     -0.010619
      9.58942      0.93056      2.04190         0.036304     -0.018680     -0.033939
     -0.05603      3.06868      1.57058         0.012886      0.000868     -0.009795
      0.12831     10.83704     11.20957        -0.022319      0.013874      0.022101
     -2.43022      6.13060     11.04573         0.044521     -0.066666      0.008557
      0.25382      5.00330      6.95953        -0.007659     -0.006188     -0.003010
      2.77335      9.18849      7.11396         0.009831     -0.027527     -0.029345
      4.59881      2.54690      6.72138         0.034455      0.001997     -0.041006
      7.10270      8.44437     12.21082         0.013783     -0.014721     -0.019162
      4.42568     10.70248      1.93375        -0.007601      0.013132      0.009282
      2.50934      1.26601     11.78292         0.008416     -0.045720     -0.017256
      9.50515      5.72118      2.45645         0.002721     -0.023517     -0.001959
      6.93380      6.66717      6.97356         0.080749      0.004554      0.077022
      7.01799      1.16194      2.34394         0.001987      0.022362      0.008928
     -2.13983      9.04628      7.04637        -0.010749     -0.009897      0.009693
      2.40806      6.48752     11.38110         0.024929      0.045411     -0.012216
      4.31640      5.56926      2.99209         0.018270     -0.000446      0.010098
     11.65247      1.19826     11.93629         0.041392      0.061222     -0.017350
     -4.41465     10.60351      2.04775         0.040612      0.064723     -0.003984
      9.68633      2.61556      6.53669        -0.000270     -0.000950     -0.006920
     11.74780      3.27222     13.78756        -0.018946      0.017596     -0.004483
     -1.43430     11.00858      9.09786         0.009334      0.007154     -0.003386
     -1.20163      5.17047      9.09783        -0.000742      0.005751     -0.051486
      3.09394      7.74085      9.36119        -0.011833      0.005692     -0.046341
      5.53039      1.67071      4.62689         0.011785     -0.006967      0.076407
      4.83684      8.97047      0.17593         0.019217      0.004295     -0.030194
      3.31959      0.20829      0.26762        -0.005763     -0.007904      0.016369
     10.46543      4.40694      4.89562        -0.007664     -0.003533      0.024390
      5.40855      7.15382      4.95348         0.039306     -0.066483      0.178736
     -3.19103      7.52802      8.81855         0.004537     -0.006991      0.045443
      1.64404      5.08582      9.04644         0.012187     -0.000647     -0.079666
      3.56987      3.80271      4.56374        -0.010455     -0.023295      0.050321
      3.76817     11.62395     13.67135         0.005761      0.010357     -0.005039
     -4.81127      8.48616      0.09712        -0.030238      0.010491      0.004031
      8.61560      0.76589      4.48693        -0.006174      0.016072     -0.010726
      2.03459     10.43796      9.09589        -0.019243     -0.004114      0.044360
      2.19384      2.92731     13.65611         0.012358     -0.010359      0.030197
      8.18034      6.21530      4.63020        -0.003974     -0.000347      0.039700
 -----------------------------------------------------------------------------------
    total drift:                                0.018638      0.007401     -0.002587


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.75501035 eV

  energy  without entropy=    -1002.75501035  energy(sigma->0) =    -1002.75501035
 
 d Force = 0.1227953E-02[-0.499E-02, 0.745E-02]  d Energy = 0.1374662E-02-0.147E-03
 d Force = 0.2381446E+01[ 0.235E+01, 0.241E+01]  d Ewald  = 0.1318780E+01 0.106E+01


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


    POTLOK:  cpu time      2.3842: real time      2.3981


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


 stress matrix after NEB project (eV)
      0.42479     -0.09025      0.04041
     -0.09144     -0.06640      0.38961
      0.04176      0.39140     -0.87820
  FORCES: max atom, RMS     0.334466    0.070491
  FORCE total and by dimension    0.735945    0.226253
  Stress total and by dimension    1.131795    0.878200
 Conjugate gradient step on ions:
 trial-energy change:   -0.001375  1 .order   -0.001213   -0.007525    0.005099
  (g-gl).g = 0.795E-02      g.g   = 0.836E-02  gl.gl    = 0.160E-01
 g(Force)  = 0.828E-02   g(Stress)= 0.766E-04 ortho     = 0.407E-03
 gamma     =   0.49588
 trial     =   0.87938
 opt step  =   0.54020  (harmonic =   0.52418) maximal distance =0.00374758
 next E    = -1002.755984   (d E  =  -0.00235)


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


    WAVPRE:  cpu time      0.0202: real time      0.0205
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44643.19 KBytes
  max/ min on nodes  :       1763.37        979.33

    ORTHCH:  cpu time      0.1873: real time      0.1877
    POTLOK:  cpu time      2.3068: real time      2.3122
    EDDIAG:  cpu time      0.5747: real time      0.5760
     LOOP+:  cpu time    370.9253: real time    371.8848


--------------------------------------- Ionic step        5  -------------------------------------------




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


    TRIAL :  cpu time      2.7614: real time      2.7679
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7711: real time      2.7776

 eigenvalue-minimisations  :  2690
 total energy-change (2. order) : 0.2966872E-02  (-0.8029516E-01)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1449418 magnetization      -0.0679210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.55824326
  Ewald energy   TEWEN  =     -6902.29726029
  -Hartree energ DENC   =    -62846.03314280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71324882
  PAW double counting   =     84639.06243312   -92072.37140483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.66100238
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75204350 eV

  energy without entropy =    -1002.75204350  energy(sigma->0) =    -1002.75204350


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




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


    TRIAL :  cpu time      3.5221: real time      3.5304
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5231: real time      3.5318

 eigenvalue-minimisations  :  3740
 total energy-change (2. order) :-0.3633389E-02  (-0.3633388E-02)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1449418 magnetization      -0.0679210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.55824326
  Ewald energy   TEWEN  =     -6902.29726029
  -Hartree energ DENC   =    -62846.03314280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71324882
  PAW double counting   =     84639.06243312   -92072.37140483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.66463577
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75567689 eV

  energy without entropy =    -1002.75567689  energy(sigma->0) =    -1002.75567689


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




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


    TRIAL :  cpu time      3.5832: real time      3.5917
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5841: real time      3.5931

 eigenvalue-minimisations  :  3750
 total energy-change (2. order) :-0.1617194E-03  (-0.1617185E-03)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1449418 magnetization      -0.0679210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.55824326
  Ewald energy   TEWEN  =     -6902.29726029
  -Hartree energ DENC   =    -62846.03314280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71324882
  PAW double counting   =     84639.06243312   -92072.37140483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.66479749
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75583861 eV

  energy without entropy =    -1002.75583861  energy(sigma->0) =    -1002.75583861


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




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


    TRIAL :  cpu time      3.6486: real time      3.6572
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.6497: real time      3.6586

 eigenvalue-minimisations  :  3950
 total energy-change (2. order) :-0.1450047E-04  (-0.1450110E-04)
 number of electron     770.9999758 magnetization       1.0000000
 augmentation part      164.1449418 magnetization      -0.0679210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.55824326
  Ewald energy   TEWEN  =     -6902.29726029
  -Hartree energ DENC   =    -62846.03314280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71324882
  PAW double counting   =     84639.06243312   -92072.37140483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.66481199
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75585311 eV

  energy without entropy =    -1002.75585311  energy(sigma->0) =    -1002.75585311


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




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


    TRIAL :  cpu time      3.5224: real time      3.5307
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1575: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time      3.6812: real time      3.6902

 eigenvalue-minimisations  :  3820
 total energy-change (2. order) :-0.2533969E-05  (-0.2533558E-05)
 number of electron     770.9999776 magnetization       1.0000000
 augmentation part      164.1458919 magnetization      -0.0680732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.55824326
  Ewald energy   TEWEN  =     -6902.29726029
  -Hartree energ DENC   =    -62846.03314280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71324882
  PAW double counting   =     84639.06243312   -92072.37140483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.66481453
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75585564 eV

  energy without entropy =    -1002.75585564  energy(sigma->0) =    -1002.75585564


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




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


    POTLOK:  cpu time      0.4399: real time      0.4410
    SETDIJ:  cpu time      1.7759: real time      1.7801
    TRIAL :  cpu time      2.0359: real time      2.0409
    CORREC:  cpu time      3.4470: real time      3.4554
    CHARGE:  cpu time      0.1742: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time      7.8738: real time      7.8935

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2932198E-03  (-0.2879385E-04)
 number of electron     770.9999776 magnetization       1.0000000
 augmentation part      164.1470005 magnetization      -0.0680589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.55824326
  Ewald energy   TEWEN  =     -6902.29726029
  -Hartree energ DENC   =    -62844.44430779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62865727
  PAW double counting   =     84642.19951392   -92075.60642706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21626.07082333
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75556242 eV

  energy without entropy =    -1002.75556242  energy(sigma->0) =    -1002.75556242


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




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


    POTLOK:  cpu time      0.5149: real time      0.5162
    SETDIJ:  cpu time      1.8498: real time      1.8542
    TRIAL :  cpu time      2.0294: real time      2.0344
    CORREC:  cpu time      3.2855: real time      3.2936
    CHARGE:  cpu time      0.1588: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.8392: real time      7.8587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2619656E-04  (-0.2277157E-03)
 number of electron     770.9999776 magnetization       1.0000000
 augmentation part      164.1467751 magnetization      -0.0681951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.55824326
  Ewald energy   TEWEN  =     -6902.29726029
  -Hartree energ DENC   =    -62844.70957374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64054732
  PAW double counting   =     84642.30905213   -92075.81020504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.72323385
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75558862 eV

  energy without entropy =    -1002.75558862  energy(sigma->0) =    -1002.75558862


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




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


    POTLOK:  cpu time      0.4410: real time      0.4421
    SETDIJ:  cpu time      1.8437: real time      1.8480
    TRIAL :  cpu time      2.0483: real time      2.0534
    CORREC:  cpu time      3.2914: real time      3.2994
    CHARGE:  cpu time      0.1588: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.7845: real time      7.8037

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2016747E-03  (-0.3020855E-04)
 number of electron     770.9999776 magnetization       1.0000000
 augmentation part      164.1480066 magnetization      -0.0681516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.55824326
  Ewald energy   TEWEN  =     -6902.29726029
  -Hartree energ DENC   =    -62845.29810724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68205051
  PAW double counting   =     84640.39165462   -92073.68722934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.38198342
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75579029 eV

  energy without entropy =    -1002.75579029  energy(sigma->0) =    -1002.75579029


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




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


    POTLOK:  cpu time      0.4413: real time      0.4423
    SETDIJ:  cpu time      1.8575: real time      1.8619
    TRIAL :  cpu time      2.0142: real time      2.0192
    CORREC:  cpu time      3.2554: real time      3.2634
    CHARGE:  cpu time      0.1599: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      7.7296: real time      7.7484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3244335E-04  (-0.2436006E-04)
 number of electron     770.9999776 magnetization       1.0000000
 augmentation part      164.1489007 magnetization      -0.0680735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.55824326
  Ewald energy   TEWEN  =     -6902.29726029
  -Hartree energ DENC   =    -62845.57276641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69560915
  PAW double counting   =     84640.29820378   -92073.66341754
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.05127629
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75582274 eV

  energy without entropy =    -1002.75582274  energy(sigma->0) =    -1002.75582274


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




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


    POTLOK:  cpu time      0.5142: real time      0.5154
    SETDIJ:  cpu time      1.8436: real time      1.8479
    TRIAL :  cpu time      2.0563: real time      2.0614
    CORREC:  cpu time      3.3757: real time      3.3879
    CHARGE:  cpu time      0.1632: real time      0.1646
    --------------------------------------------
      LOOP:  cpu time      7.9540: real time      7.9786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2396236E-04  (-0.2020536E-04)
 number of electron     770.9999776 magnetization       1.0000000
 augmentation part      164.1487985 magnetization      -0.0680280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.55824326
  Ewald energy   TEWEN  =     -6902.29726029
  -Hartree energ DENC   =    -62845.63312934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69773392
  PAW double counting   =     84640.33963059   -92073.75004874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.94785770
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75584670 eV

  energy without entropy =    -1002.75584670  energy(sigma->0) =    -1002.75584670


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




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


    POTLOK:  cpu time      0.4600: real time      0.4612
    SETDIJ:  cpu time      1.8311: real time      1.8360
    TRIAL :  cpu time      2.0760: real time      2.0822
    CORREC:  cpu time      3.2847: real time      3.2939
    CHARGE:  cpu time      0.1598: real time      0.1604
    --------------------------------------------
      LOOP:  cpu time      7.8124: real time      7.8350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1973736E-04  (-0.2278785E-04)
 number of electron     770.9999776 magnetization       1.0000000
 augmentation part      164.1489016 magnetization      -0.0680065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.55824326
  Ewald energy   TEWEN  =     -6902.29726029
  -Hartree energ DENC   =    -62845.46957592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68949206
  PAW double counting   =     84640.32006010   -92073.69647087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.13719638
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75586643 eV

  energy without entropy =    -1002.75586643  energy(sigma->0) =    -1002.75586643


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




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


    POTLOK:  cpu time      0.4793: real time      0.4804
    SETDIJ:  cpu time      1.8332: real time      1.8383
    TRIAL :  cpu time      2.0492: real time      2.0553
    CORREC:  cpu time      3.2518: real time      3.2612
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.7734: real time      7.7959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1807490E-04  (-0.1137154E-04)
 number of electron     770.9999776 magnetization       1.0000000
 augmentation part      164.1489100 magnetization      -0.0680191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.55824326
  Ewald energy   TEWEN  =     -6902.29726029
  -Hartree energ DENC   =    -62845.35701280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68172691
  PAW double counting   =     84640.56827618   -92073.96083501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.22586437
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75588451 eV

  energy without entropy =    -1002.75588451  energy(sigma->0) =    -1002.75588451


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




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


    POTLOK:  cpu time      0.4424: real time      0.4437
    SETDIJ:  cpu time      1.8431: real time      1.8482
    TRIAL :  cpu time      2.0410: real time      2.0471
    CORREC:  cpu time      3.2776: real time      3.2867
    CHARGE:  cpu time      0.1675: real time      0.1681
    --------------------------------------------
      LOOP:  cpu time      7.7728: real time      7.7952

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3978814E-05  (-0.5779717E-05)
 number of electron     770.9999776 magnetization       1.0000000
 augmentation part      164.1483427 magnetization      -0.0680485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.55824326
  Ewald energy   TEWEN  =     -6902.29726029
  -Hartree energ DENC   =    -62845.36949709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68059783
  PAW double counting   =     84640.79338771   -92074.21693571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.18126580
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75588849 eV

  energy without entropy =    -1002.75588849  energy(sigma->0) =    -1002.75588849


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




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


    POTLOK:  cpu time      0.4780: real time      0.4794
    SETDIJ:  cpu time      1.8894: real time      1.8947
    TRIAL :  cpu time      2.0715: real time      2.0776
    CORREC:  cpu time      3.3669: real time      3.3763
    CHARGE:  cpu time      0.1628: real time      0.1634
    --------------------------------------------
      LOOP:  cpu time      7.9697: real time      7.9927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1351029E-05  (-0.7578995E-05)
 number of electron     770.9999776 magnetization       1.0000000
 augmentation part      164.1472476 magnetization      -0.0680625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.55824326
  Ewald energy   TEWEN  =     -6902.29726029
  -Hartree energ DENC   =    -62845.34312575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67862372
  PAW double counting   =     84640.90507404   -92074.31883117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.21545525
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75588984 eV

  energy without entropy =    -1002.75588984  energy(sigma->0) =    -1002.75588984


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




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


    POTLOK:  cpu time      0.4554: real time      0.4569
    SETDIJ:  cpu time      1.8373: real time      1.8425
    TRIAL :  cpu time      2.0490: real time      2.0552
    CORREC:  cpu time      3.2534: real time      3.2628
    CHARGE:  cpu time      0.1606: real time      0.1610
    --------------------------------------------
      LOOP:  cpu time      7.7565: real time      7.7796

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7577677E-05  (-0.5887067E-05)
 number of electron     770.9999776 magnetization       1.0000000
 augmentation part      164.1467543 magnetization      -0.0680612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.55824326
  Ewald energy   TEWEN  =     -6902.29726029
  -Hartree energ DENC   =    -62845.25441232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67488337
  PAW double counting   =     84640.85984908   -92074.21766858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.35637354
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75589742 eV

  energy without entropy =    -1002.75589742  energy(sigma->0) =    -1002.75589742


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




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


    POTLOK:  cpu time      0.5068: real time      0.5081
    SETDIJ:  cpu time      1.8500: real time      1.8554
    TRIAL :  cpu time      2.0221: real time      2.0281
    CORREC:  cpu time      3.2372: real time      3.2467
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.7756: real time      7.7984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4088753E-05  (-0.2827340E-05)
 number of electron     770.9999776 magnetization       1.0000000
 augmentation part      164.1466980 magnetization      -0.0680516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.55824326
  Ewald energy   TEWEN  =     -6902.29726029
  -Hartree energ DENC   =    -62845.27989026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67549826
  PAW double counting   =     84640.96576106   -92074.32958048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.32551466
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75590151 eV

  energy without entropy =    -1002.75590151  energy(sigma->0) =    -1002.75590151


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




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4454: real time      0.4466
    SETDIJ:  cpu time      1.8614: real time      1.8665
    TRIAL :  cpu time      2.0243: real time      2.0305
    CORREC:  cpu time     13.4944: real time     13.5329
    CHARGE:  cpu time      0.1795: real time      0.1800
    --------------------------------------------
      LOOP:  cpu time     18.0060: real time     18.0577

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2166766E-05  (-0.7750475E-05)
 number of electron     770.9999776 magnetization       1.0000000
 augmentation part      164.1449815 magnetization      -0.0679498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.55824326
  Ewald energy   TEWEN  =     -6902.29726029
  -Hartree energ DENC   =    -62845.29630743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67582879
  PAW double counting   =     84641.02569169   -92074.40276802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.29617328
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75590367 eV

  energy without entropy =    -1002.75590367  energy(sigma->0) =    -1002.75590367


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




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4428: real time      0.4440
    SETDIJ:  cpu time      1.8884: real time      1.8936
    TRIAL :  cpu time      2.1240: real time      2.1303
    CORREC:  cpu time      3.3292: real time      3.3388
    CHARGE:  cpu time      0.1870: real time      0.1875
    --------------------------------------------
      LOOP:  cpu time      7.9725: real time      7.9956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1047406E-04  (-0.3253983E-04)
 number of electron     770.9999776 magnetization       1.0000000
 augmentation part      164.1458157 magnetization      -0.0679670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.55824326
  Ewald energy   TEWEN  =     -6902.29726029
  -Hartree energ DENC   =    -62844.98368882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65954927
  PAW double counting   =     84641.05200819   -92074.38076700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.64081942
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75589320 eV

  energy without entropy =    -1002.75589320  energy(sigma->0) =    -1002.75589320


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




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4424: real time      0.4436
    SETDIJ:  cpu time      1.8415: real time      1.8466
    TRIAL :  cpu time      2.0220: real time      2.0281
    CORREC:  cpu time      3.2845: real time      3.2937
    CHARGE:  cpu time      0.1587: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.7501: real time      7.7727

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2945891E-04  (-0.6910318E-05)
 number of electron     770.9999776 magnetization       1.0000000
 augmentation part      164.1456911 magnetization      -0.0679973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.55824326
  Ewald energy   TEWEN  =     -6902.29726029
  -Hartree energ DENC   =    -62845.13587014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66584936
  PAW double counting   =     84641.18712939   -92074.58343729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.42741854
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75592266 eV

  energy without entropy =    -1002.75592266  energy(sigma->0) =    -1002.75592266


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




--------------------------------------- Iteration      5(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4441: real time      0.4452
    SETDIJ:  cpu time      1.8491: real time      1.8543
    TRIAL :  cpu time      2.0359: real time      2.0419
    CORREC:  cpu time      3.3922: real time      3.4019
    CHARGE:  cpu time      0.1666: real time      0.1673
    --------------------------------------------
      LOOP:  cpu time      7.8895: real time      7.9121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6824237E-05  (-0.2145667E-05)
 number of electron     770.9999776 magnetization       1.0000000
 augmentation part      164.1457754 magnetization      -0.0680094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.55824326
  Ewald energy   TEWEN  =     -6902.29726029
  -Hartree energ DENC   =    -62845.10637905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66513487
  PAW double counting   =     84641.08401304   -92074.45183083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.48469210
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75592948 eV

  energy without entropy =    -1002.75592948  energy(sigma->0) =    -1002.75592948


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




--------------------------------------- Iteration      5(  21)  ---------------------------------------


    POTLOK:  cpu time      0.5097: real time      0.5109
    SETDIJ:  cpu time      1.8519: real time      1.8600
    TRIAL :  cpu time      2.0366: real time      2.0417
    CORREC:  cpu time      3.3044: real time      3.3124
    CHARGE:  cpu time      0.1597: real time      0.1601
    --------------------------------------------
      LOOP:  cpu time      7.8637: real time      7.8865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1271343E-05  (-0.1546002E-05)
 number of electron     770.9999776 magnetization       1.0000000
 augmentation part      164.1459764 magnetization      -0.0680146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.55824326
  Ewald energy   TEWEN  =     -6902.29726029
  -Hartree energ DENC   =    -62845.12033642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66601250
  PAW double counting   =     84641.05105751   -92074.41553650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.47495240
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75593075 eV

  energy without entropy =    -1002.75593075  energy(sigma->0) =    -1002.75593075


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




--------------------------------------- Iteration      5(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4462: real time      0.4472
    SETDIJ:  cpu time      1.8348: real time      1.8392
    TRIAL :  cpu time      2.0637: real time      2.0688
    CORREC:  cpu time      3.2472: real time      3.2552
    CHARGE:  cpu time      0.1579: real time      0.1624
    --------------------------------------------
      LOOP:  cpu time      7.7509: real time      7.7739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3770547E-06  (-0.9837980E-06)
 number of electron     770.9999776 magnetization       1.0000000
 augmentation part      164.1459958 magnetization      -0.0680106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.55824326
  Ewald energy   TEWEN  =     -6902.29726029
  -Hartree energ DENC   =    -62845.15847958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66789714
  PAW double counting   =     84641.03949817   -92074.41096613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.43170531
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75593113 eV

  energy without entropy =    -1002.75593113  energy(sigma->0) =    -1002.75593113


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




--------------------------------------- Iteration      5(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4417: real time      0.4428
    SETDIJ:  cpu time      1.8723: real time      1.8767
    TRIAL :  cpu time      2.0226: real time      2.0276
    CORREC:  cpu time      3.2723: real time      3.2802
    CHARGE:  cpu time      0.1763: real time      0.1768
    --------------------------------------------
      LOOP:  cpu time      7.7865: real time      7.8054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8920033E-06  (-0.7932969E-06)
 number of electron     770.9999776 magnetization       1.0000000
 augmentation part      164.1460478 magnetization      -0.0680065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.55824326
  Ewald energy   TEWEN  =     -6902.29726029
  -Hartree energ DENC   =    -62845.16519882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66836949
  PAW double counting   =     84641.01833775   -92074.38672178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.42854324
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75593202 eV

  energy without entropy =    -1002.75593202  energy(sigma->0) =    -1002.75593202


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




--------------------------------------- Iteration      5(  24)  ---------------------------------------


    POTLOK:  cpu time      0.5198: real time      0.5210
    SETDIJ:  cpu time      1.8591: real time      1.8635
    TRIAL :  cpu time      2.0818: real time      2.0870
    CORREC:  cpu time      3.4323: real time      3.4431
    CHARGE:  cpu time      0.1589: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      8.0526: real time      8.0749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6950722E-06  (-0.2779801E-06)
 number of electron     770.9999776 magnetization       1.0000000
 augmentation part      164.1460855 magnetization      -0.0680054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.55824326
  Ewald energy   TEWEN  =     -6902.29726029
  -Hartree energ DENC   =    -62845.17956111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66920909
  PAW double counting   =     84640.99715157   -92074.36410808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.41644876
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75593272 eV

  energy without entropy =    -1002.75593272  energy(sigma->0) =    -1002.75593272


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




--------------------------------------- Iteration      5(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4596: real time      0.4606
    SETDIJ:  cpu time      1.8791: real time      1.8835
    TRIAL :  cpu time      2.0628: real time      2.0679
    CORREC:  cpu time      3.2843: real time      3.2923
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.8448: real time      7.8643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1945591E-07  (-0.1768774E-06)
 number of electron     770.9999776 magnetization       1.0000000
 augmentation part      164.1460986 magnetization      -0.0680053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.55824326
  Ewald energy   TEWEN  =     -6902.29726029
  -Hartree energ DENC   =    -62845.18954664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66974384
  PAW double counting   =     84640.98947330   -92074.35692254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.40650527
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75593274 eV

  energy without entropy =    -1002.75593274  energy(sigma->0) =    -1002.75593274


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




--------------------------------------- Iteration      5(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4869: real time      0.4880
    SETDIJ:  cpu time      1.8630: real time      1.8673
    TRIAL :  cpu time      2.0727: real time      2.0778
    CORREC:  cpu time      3.2697: real time      3.2777
    CHARGE:  cpu time      0.1584: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.8519: real time      7.8712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6680784E-07  (-0.1127373E-06)
 number of electron     770.9999776 magnetization       1.0000000
 augmentation part      164.1461061 magnetization      -0.0680048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.55824326
  Ewald energy   TEWEN  =     -6902.29726029
  -Hartree energ DENC   =    -62845.19403547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66998829
  PAW double counting   =     84640.98561161   -92074.35307593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.40224588
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75593280 eV

  energy without entropy =    -1002.75593280  energy(sigma->0) =    -1002.75593280


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




--------------------------------------- Iteration      5(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4450: real time      0.4461
    SETDIJ:  cpu time      1.8509: real time      1.8553
    TRIAL :  cpu time      2.0218: real time      2.0268
    CORREC:  cpu time      3.2921: real time      3.3001
    EDDIAG:  cpu time      0.5570: real time      0.5583
    CHARGE:  cpu time      0.1563: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      8.3240: real time      8.3444

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1885928E-07  (-0.8493098E-07)
 number of electron     770.9999776 magnetization       1.0000000
 augmentation part      164.1461110 magnetization      -0.0680043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.55824326
  Ewald energy   TEWEN  =     -6902.29726029
  -Hartree energ DENC   =    -62845.19748103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67018074
  PAW double counting   =     84640.98202914   -92074.34927553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.39921071
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75593282 eV

  energy without entropy =    -1002.75593282  energy(sigma->0) =    -1002.75593282


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


  average scaling for gradient   0.3954


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.2989       2 -54.7801       3 -51.7637       4 -55.1633       5 -55.1481
       6 -50.6743       7 -50.6155       8 -52.0199       9 -50.2530      10-103.6665
      11-105.1390      12-103.9422      13-104.8404      14-105.3453      15-103.9068
      16-105.2221      17-106.2383      18-105.7353      19-105.4316      20-105.4473
      21-105.2489      22-104.2823      23-105.4211      24 -85.3186      25 -85.4660
      26 -86.3144      27 -85.2152      28 -85.3444      29 -85.6340      30 -85.2454
      31 -83.8154      32 -87.2035      33 -85.5375      34 -84.4195      35 -85.2457
      36 -85.4746      37 -86.2202      38-125.9787      39-122.8886      40-125.6090
      41-126.5041      42-127.7263      43-125.5286      44-125.3930      45-124.9445
      46-122.3233      47-123.3167      48-127.3153      49-125.3151      50-125.5591
      51-125.5375      52-125.3345      53-124.8810      54-124.2477      55-123.0360
      56-123.2615      57-122.5186      58-125.3645      59-126.5315      60-127.2811
      61-125.4399      62-125.4769      63-125.2746      64-124.2644      65-125.2488
      66-125.1050      67-125.1579      68-125.3741      69-122.5504      70-125.5330
      71-127.7369      72-122.4855      73-126.1915      74-123.5849      75-123.0426
      76-124.9865      77-127.5547      78-126.8413      79-126.7109      80-122.7890
      81-126.9043      82-124.2926      83-122.5318      84-125.9247      85-123.5702
      86-125.3733      87-125.7920      88-125.4611      89-125.5139      90-124.0182
      91-125.5427      92-123.6860      93-123.1086      94-126.7338      95-127.0741
      96-125.4175      97-125.3183      98-123.9601      99-124.9022     100-125.9545
     101-124.9782     102-126.8353     103-126.6828     104-127.0448     105-122.2360
     106-123.8193     107-125.5727     108-124.7015     109-123.2569
 
 
 
 E-fermi :   0.3926     XC(G=0):  -6.8026     alpha+bet : -6.2454

 Fermi energy:         0.3926027997

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1137      1.00000
      2    -141.1080      1.00000
      3    -140.7284      1.00000
      4    -137.9548      1.00000
      5    -137.6869      1.00000
      6    -136.6064      1.00000
      7    -136.5430      1.00000
      8    -136.1837      1.00000
      9    -113.5359      1.00000
     10    -107.0626      1.00000
     11    -106.5599      1.00000
     12    -106.2725      1.00000
     13    -106.2564      1.00000
     14    -106.2432      1.00000
     15    -106.1703      1.00000
     16    -106.0682      1.00000
     17    -106.0430      1.00000
     18    -105.9609      1.00000
     19    -105.6639      1.00000
     20    -105.1047      1.00000
     21    -104.7682      1.00000
     22    -104.7299      1.00000
     23    -104.4877      1.00000
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    520       9.8544      0.00000
 Fermi energy:         0.3926027997

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1137      1.00000
      2    -141.1077      1.00000
      3    -140.7284      1.00000
      4    -137.9548      1.00000
      5    -137.6869      1.00000
      6    -136.6065      1.00000
      7    -136.5430      1.00000
      8    -136.1837      1.00000
      9    -113.6108      1.00000
     10    -107.0626      1.00000
     11    -106.5599      1.00000
     12    -106.2724      1.00000
     13    -106.2564      1.00000
     14    -106.2432      1.00000
     15    -106.1703      1.00000
     16    -106.0682      1.00000
     17    -106.0430      1.00000
     18    -105.9609      1.00000
     19    -105.6639      1.00000
     20    -105.1047      1.00000
     21    -104.7682      1.00000
     22    -104.7299      1.00000
     23    -104.4877      1.00000
     24     -95.3578      1.00000
     25     -95.3568      1.00000
     26     -95.3348      1.00000
     27     -95.3275      1.00000
     28     -95.3088      1.00000
     29     -95.2992      1.00000
     30     -94.9768      1.00000
     31     -94.9449      1.00000
     32     -94.9244      1.00000
     33     -92.2489      1.00000
     34     -92.1380      1.00000
     35     -92.1234      1.00000
     36     -91.9846      1.00000
     37     -91.8667      1.00000
     38     -91.8530      1.00000
     39     -90.8290      1.00000
     40     -90.8221      1.00000
     41     -90.8104      1.00000
     42     -90.7892      1.00000
     43     -90.7560      1.00000
     44     -90.7269      1.00000
     45     -90.4096      1.00000
     46     -90.4012      1.00000
     47     -90.3870      1.00000
     48     -69.5304      1.00000
     49     -69.5200      1.00000
     50     -69.5093      1.00000
     51     -66.8347      1.00000
     52     -66.7813      1.00000
     53     -66.7559      1.00000
     54     -66.3113      1.00000
     55     -66.2990      1.00000
     56     -66.2541      1.00000
     57     -66.0477      1.00000
     58     -66.0165      1.00000
     59     -66.0012      1.00000
     60     -65.9991      1.00000
     61     -65.9941      1.00000
     62     -65.9836      1.00000
     63     -65.9505      1.00000
     64     -65.9413      1.00000
     65     -65.9305      1.00000
     66     -65.9203      1.00000
     67     -65.9105      1.00000
     68     -65.8644      1.00000
     69     -65.8338      1.00000
     70     -65.8229      1.00000
     71     -65.8183      1.00000
     72     -65.7709      1.00000
     73     -65.7387      1.00000
     74     -65.7282      1.00000
     75     -65.7214      1.00000
     76     -65.7021      1.00000
     77     -65.6357      1.00000
     78     -65.4134      1.00000
     79     -65.3971      1.00000
     80     -65.3658      1.00000
     81     -64.8855      1.00000
     82     -64.8482      1.00000
     83     -64.7644      1.00000
     84     -64.5455      1.00000
     85     -64.5054      1.00000
     86     -64.4994      1.00000
     87     -64.4569      1.00000
     88     -64.4414      1.00000
     89     -64.4110      1.00000
     90     -64.2543      1.00000
     91     -64.2252      1.00000
     92     -64.1700      1.00000
     93     -26.5743      1.00000
     94     -25.8533      1.00000
     95     -25.7658      1.00000
     96     -25.2672      1.00000
     97     -25.0766      1.00000
     98     -24.9925      1.00000
     99     -24.9519      1.00000
    100     -24.7839      1.00000
    101     -24.7081      1.00000
    102     -24.6781      1.00000
    103     -24.5086      1.00000
    104     -24.4798      1.00000
    105     -24.3596      1.00000
    106     -24.1293      1.00000
    107     -23.9034      1.00000
    108     -23.8238      1.00000
    109     -23.7214      1.00000
    110     -23.3672      1.00000
    111     -23.1723      1.00000
    112     -23.1503      1.00000
    113     -23.1015      1.00000
    114     -23.0776      1.00000
    115     -23.0189      1.00000
    116     -22.9593      1.00000
    117     -22.9446      1.00000
    118     -22.9109      1.00000
    119     -22.7724      1.00000
    120     -22.7354      1.00000
    121     -22.6918      1.00000
    122     -22.6098      1.00000
    123     -22.4433      1.00000
    124     -22.3448      1.00000
    125     -22.2683      1.00000
    126     -22.2069      1.00000
    127     -22.1904      1.00000
    128     -22.1284      1.00000
    129     -22.0807      1.00000
    130     -22.0692      1.00000
    131     -22.0465      1.00000
    132     -22.0357      1.00000
    133     -22.0138      1.00000
    134     -21.9525      1.00000
    135     -21.9030      1.00000
    136     -21.8865      1.00000
    137     -21.8750      1.00000
    138     -21.7313      1.00000
    139     -21.7084      1.00000
    140     -21.6808      1.00000
    141     -21.5052      1.00000
    142     -21.3257      1.00000
    143     -21.1600      1.00000
    144     -20.8068      1.00000
    145     -20.7541      1.00000
    146     -20.7129      1.00000
    147     -20.6231      1.00000
    148     -20.5947      1.00000
    149     -20.3543      1.00000
    150     -20.2902      1.00000
    151     -19.8980      1.00000
    152     -19.8637      1.00000
    153     -19.8475      1.00000
    154     -19.7272      1.00000
    155     -19.4800      1.00000
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    157     -19.2203      1.00000
    158     -19.0884      1.00000
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    160     -18.8437      1.00000
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    165     -15.0368      1.00000
    166     -14.3129      1.00000
    167     -14.0367      1.00000
    168     -13.7703      1.00000
    169     -13.3005      1.00000
    170     -12.7837      1.00000
    171     -12.7468      1.00000
    172     -12.5533      1.00000
    173     -12.3002      1.00000
    174     -12.2035      1.00000
    175     -12.0533      1.00000
    176     -11.8760      1.00000
    177     -11.5794      1.00000
    178     -11.5711      1.00000
    179     -11.4249      1.00000
    180     -11.2502      1.00000
    181     -10.9339      1.00000
    182     -10.7610      1.00000
    183     -10.6294      1.00000
    184     -10.5575      1.00000
    185     -10.4047      1.00000
    186     -10.3806      1.00000
    187     -10.2546      1.00000
    188     -10.1576      1.00000
    189     -10.0485      1.00000
    190     -10.0174      1.00000
    191      -9.9187      1.00000
    192      -9.7821      1.00000
    193      -9.7023      1.00000
    194      -9.6125      1.00000
    195      -9.4931      1.00000
    196      -9.4181      1.00000
    197      -9.3038      1.00000
    198      -9.2498      1.00000
    199      -9.2051      1.00000
    200      -9.0650      1.00000
    201      -8.9880      1.00000
    202      -8.9374      1.00000
    203      -8.9264      1.00000
    204      -8.8648      1.00000
    205      -8.8340      1.00000
    206      -8.7993      1.00000
    207      -8.7792      1.00000
    208      -8.7476      1.00000
    209      -8.6350      1.00000
    210      -8.5744      1.00000
    211      -8.5173      1.00000
    212      -8.4727      1.00000
    213      -8.4595      1.00000
    214      -8.3423      1.00000
    215      -8.2703      1.00000
    216      -8.1988      1.00000
    217      -8.0504      1.00000
    218      -8.0158      1.00000
    219      -7.9327      1.00000
    220      -7.8434      1.00000
    221      -7.7920      1.00000
    222      -7.6878      1.00000
    223      -7.6377      1.00000
    224      -7.6059      1.00000
    225      -7.5870      1.00000
    226      -7.5366      1.00000
    227      -7.4807      1.00000
    228      -7.4639      1.00000
    229      -7.4183      1.00000
    230      -7.3669      1.00000
    231      -7.3355      1.00000
    232      -7.2780      1.00000
    233      -7.2682      1.00000
    234      -7.2314      1.00000
    235      -7.0697      1.00000
    236      -7.0150      1.00000
    237      -6.9279      1.00000
    238      -6.8175      1.00000
    239      -6.7926      1.00000
    240      -6.7652      1.00000
    241      -6.6873      1.00000
    242      -6.6051      1.00000
    243      -6.5730      1.00000
    244      -6.5472      1.00000
    245      -6.4885      1.00000
    246      -6.4609      1.00000
    247      -6.4043      1.00000
    248      -6.3531      1.00000
    249      -6.3263      1.00000
    250      -6.3157      1.00000
    251      -6.2314      1.00000
    252      -6.1813      1.00000
    253      -6.1689      1.00000
    254      -6.1393      1.00000
    255      -6.0817      1.00000
    256      -6.0768      1.00000
    257      -6.0268      1.00000
    258      -6.0051      1.00000
    259      -5.9720      1.00000
    260      -5.9517      1.00000
    261      -5.9258      1.00000
    262      -5.9112      1.00000
    263      -5.8697      1.00000
    264      -5.8527      1.00000
    265      -5.8101      1.00000
    266      -5.7966      1.00000
    267      -5.7649      1.00000
    268      -5.7465      1.00000
    269      -5.7190      1.00000
    270      -5.7110      1.00000
    271      -5.6791      1.00000
    272      -5.6392      1.00000
    273      -5.6144      1.00000
    274      -5.6007      1.00000
    275      -5.5511      1.00000
    276      -5.5327      1.00000
    277      -5.5075      1.00000
    278      -5.4951      1.00000
    279      -5.4918      1.00000
    280      -5.4392      1.00000
    281      -5.4164      1.00000
    282      -5.3951      1.00000
    283      -5.3890      1.00000
    284      -5.3549      1.00000
    285      -5.3296      1.00000
    286      -5.3219      1.00000
    287      -5.3044      1.00000
    288      -5.2906      1.00000
    289      -5.2877      1.00000
    290      -5.2214      1.00000
    291      -5.2074      1.00000
    292      -5.1795      1.00000
    293      -5.1258      1.00000
    294      -5.0903      1.00000
    295      -5.0770      1.00000
    296      -5.0289      1.00000
    297      -5.0077      1.00000
    298      -4.9475      1.00000
    299      -4.9246      1.00000
    300      -4.8702      1.00000
    301      -4.7957      1.00000
    302      -4.7877      1.00000
    303      -4.7583      1.00000
    304      -4.6898      1.00000
    305      -4.6436      1.00000
    306      -4.6069      1.00000
    307      -4.5645      1.00000
    308      -4.4923      1.00000
    309      -4.4628      1.00000
    310      -4.4495      1.00000
    311      -4.4257      1.00000
    312      -4.3834      1.00000
    313      -4.3467      1.00000
    314      -4.3069      1.00000
    315      -4.2849      1.00000
    316      -4.2687      1.00000
    317      -4.2345      1.00000
    318      -4.2105      1.00000
    319      -4.1881      1.00000
    320      -4.1322      1.00000
    321      -4.0844      1.00000
    322      -4.0593      1.00000
    323      -4.0357      1.00000
    324      -4.0110      1.00000
    325      -3.9784      1.00000
    326      -3.9474      1.00000
    327      -3.9127      1.00000
    328      -3.8824      1.00000
    329      -3.8736      1.00000
    330      -3.8330      1.00000
    331      -3.8239      1.00000
    332      -3.7813      1.00000
    333      -3.7661      1.00000
    334      -3.7546      1.00000
    335      -3.7077      1.00000
    336      -3.6875      1.00000
    337      -3.6524      1.00000
    338      -3.6347      1.00000
    339      -3.6092      1.00000
    340      -3.6012      1.00000
    341      -3.5451      1.00000
    342      -3.5087      1.00000
    343      -3.4526      1.00000
    344      -3.4332      1.00000
    345      -3.3692      1.00000
    346      -3.3243      1.00000
    347      -3.2664      1.00000
    348      -3.2201      1.00000
    349      -3.1872      1.00000
    350      -3.1411      1.00000
    351      -3.1236      1.00000
    352      -3.0561      1.00000
    353      -3.0227      1.00000
    354      -2.9742      1.00000
    355      -2.8879      1.00000
    356      -2.8582      1.00000
    357      -2.8330      1.00000
    358      -2.7490      1.00000
    359      -2.7458      1.00000
    360      -2.7291      1.00000
    361      -2.6758      1.00000
    362      -2.6326      1.00000
    363      -2.5416      1.00000
    364      -2.4723      1.00000
    365      -2.4562      1.00000
    366      -2.4132      1.00000
    367      -2.3627      1.00000
    368      -2.2983      1.00000
    369      -2.2695      1.00000
    370      -2.1405      1.00000
    371      -2.0838      1.00000
    372      -1.8457      1.00000
    373      -1.7577      1.00000
    374      -1.7314      1.00000
    375      -1.5980      1.00000
    376      -1.5442      1.00000
    377      -1.4704      1.00000
    378      -1.4187      1.00000
    379      -1.2544      1.00000
    380      -0.9877      1.00000
    381      -0.1323      1.00000
    382      -0.1168      1.00000
    383      -0.1006      1.00000
    384      -0.0568      1.00000
    385      -0.0382      1.00000
    386       1.3433      0.00000
    387       3.3016      0.00000
    388       4.1739      0.00000
    389       4.2005      0.00000
    390       4.3732      0.00000
    391       4.5171      0.00000
    392       4.7481      0.00000
    393       4.9360      0.00000
    394       4.9891      0.00000
    395       5.0454      0.00000
    396       5.1112      0.00000
    397       5.1855      0.00000
    398       5.2871      0.00000
    399       5.3436      0.00000
    400       5.3970      0.00000
    401       5.5639      0.00000
    402       5.6038      0.00000
    403       5.6343      0.00000
    404       5.6575      0.00000
    405       5.7435      0.00000
    406       5.8187      0.00000
    407       5.8423      0.00000
    408       5.9509      0.00000
    409       6.0091      0.00000
    410       6.0329      0.00000
    411       6.0645      0.00000
    412       6.1389      0.00000
    413       6.1815      0.00000
    414       6.1897      0.00000
    415       6.2185      0.00000
    416       6.2921      0.00000
    417       6.3156      0.00000
    418       6.3680      0.00000
    419       6.4186      0.00000
    420       6.4422      0.00000
    421       6.5048      0.00000
    422       6.5338      0.00000
    423       6.5645      0.00000
    424       6.6229      0.00000
    425       6.6724      0.00000
    426       6.7162      0.00000
    427       6.7579      0.00000
    428       6.8254      0.00000
    429       6.8738      0.00000
    430       6.9077      0.00000
    431       6.9994      0.00000
    432       7.0037      0.00000
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    453       7.6685      0.00000
    454       7.7203      0.00000
    455       7.7360      0.00000
    456       7.7693      0.00000
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    480       8.4862      0.00000
    481       8.5246      0.00000
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    483       8.5761      0.00000
    484       8.6336      0.00000
    485       8.6673      0.00000
    486       8.6783      0.00000
    487       8.6951      0.00000
    488       8.7485      0.00000
    489       8.7866      0.00000
    490       8.8197      0.00000
    491       8.8375      0.00000
    492       8.8495      0.00000
    493       8.9120      0.00000
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    496       8.9776      0.00000
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    500       9.1470      0.00000
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    507       9.3760      0.00000
    508       9.4035      0.00000
    509       9.4457      0.00000
    510       9.4833      0.00000
    511       9.5656      0.00000
    512       9.5816      0.00000
    513       9.6035      0.00000
    514       9.6301      0.00000
    515       9.6460      0.00000
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    517       9.7324      0.00000
    518       9.7761      0.00000
    519       9.8201      0.00000
    520       9.8666      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
-80.080  15.952 -16.271   0.020  -0.000   0.017   0.019  -0.001
 15.952   3.731  -6.565  -0.006   0.003  -0.002  -0.006   0.003
-16.271  -6.565  15.471   0.009  -0.004   0.004   0.001   0.002
  0.020  -0.006   0.009 -72.945   0.018   0.032 -63.606   0.015
 -0.000   0.003  -0.004   0.018 -72.949  -0.029   0.015 -63.609
  0.017  -0.002   0.004   0.032  -0.029 -72.935   0.027  -0.024
  0.019  -0.006   0.001 -63.606   0.015   0.027 -55.516   0.012
 -0.001   0.003   0.002   0.015 -63.609  -0.024   0.012 -55.519
  0.014  -0.002   0.004   0.027  -0.024 -63.598   0.022  -0.020
  0.029   0.005  -0.038   8.819   0.014   0.020   5.215   0.013
 -0.018  -0.007   0.038   0.014   8.822  -0.019   0.013   5.219
  0.007  -0.002   0.006   0.020  -0.019   8.834   0.017  -0.015
  0.035  -0.009   0.020   0.012  -0.000   0.021   0.010   0.000
  0.019  -0.006   0.010  -0.006   0.022  -0.000  -0.005   0.018
 -0.006   0.001  -0.003  -0.013  -0.007  -0.007  -0.011  -0.005
 -0.032   0.008  -0.020  -0.000   0.012  -0.006   0.000   0.010
  0.006  -0.003   0.009  -0.023  -0.000   0.011  -0.020   0.000
 -0.031   0.009  -0.010  -0.006   0.001  -0.019  -0.006   0.000
 -0.020   0.004  -0.002   0.006  -0.021   0.001   0.008  -0.020
  0.004  -0.001   0.003   0.010   0.008   0.005   0.010   0.009
  0.027  -0.008   0.012   0.001  -0.009   0.010   0.000  -0.007
 -0.007   0.003  -0.003   0.020   0.002  -0.010   0.019   0.001
  0.027  -0.005   0.007   0.001  -0.001   0.018  -0.000  -0.001
  0.021   0.000   0.001  -0.009   0.021  -0.001  -0.009   0.019
 -0.003   0.001  -0.001  -0.009  -0.012  -0.002  -0.007  -0.012
 -0.023   0.006  -0.007  -0.001   0.005  -0.016  -0.001   0.004
  0.008  -0.001   0.000  -0.018  -0.003   0.008  -0.016  -0.003
 -0.000  -0.000   0.000  -0.001   0.000   0.001  -0.001   0.000
  0.001   0.000  -0.001  -0.001   0.001   0.000  -0.001   0.001
 -0.001  -0.000   0.002  -0.001  -0.001  -0.000  -0.001  -0.001
 -0.000  -0.000   0.001  -0.000  -0.000   0.001  -0.000  -0.000
 -0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000
  0.001   0.000  -0.004   0.001  -0.001  -0.000   0.001  -0.001
 -0.001  -0.000   0.004  -0.001   0.000  -0.001  -0.001   0.000
  0.001   0.000   0.000   0.001  -0.002  -0.010   0.001  -0.002
 -0.001  -0.001   0.000   0.009  -0.010  -0.007   0.008  -0.008
  0.001   0.002  -0.000   0.002  -0.003   0.002   0.002  -0.002
  0.000   0.001  -0.000   0.005   0.002  -0.006   0.004   0.001
  0.000   0.000  -0.000   0.002   0.010   0.003   0.002   0.008
 -0.002  -0.003   0.001   0.002   0.001   0.007   0.001   0.001
  0.002   0.003  -0.001   0.011  -0.001   0.000   0.009  -0.001
 pseudopotential strength for first ion, spin component:           2
-80.026  15.954 -16.308   0.016   0.004   0.014   0.014   0.003
 15.954   3.761  -6.468  -0.004   0.001  -0.001  -0.004   0.001
-16.308  -6.468  15.989  -0.005   0.008   0.001  -0.004   0.006
  0.016  -0.004  -0.005 -72.986   0.002   0.006 -63.646   0.003
  0.004   0.001   0.008   0.002 -72.994  -0.004   0.003 -63.653
  0.014  -0.001   0.001   0.006  -0.004 -72.992   0.007  -0.005
  0.014  -0.004  -0.004 -63.646   0.003   0.007 -55.550   0.003
  0.003   0.001   0.006   0.003 -63.653  -0.005   0.003 -55.556
  0.012  -0.001   0.002   0.007  -0.005 -63.650   0.008  -0.006
  0.015   0.003   0.001   8.733  -0.006  -0.022   5.156  -0.006
 -0.005  -0.005   0.004  -0.006   8.727   0.024  -0.006   5.151
  0.003  -0.004   0.008  -0.022   0.024   8.711  -0.023   0.025
  0.007   0.011  -0.017   0.013   0.001   0.021   0.012   0.001
  0.002   0.003  -0.006  -0.006   0.018   0.001  -0.006   0.017
 -0.004  -0.002   0.002  -0.013  -0.004  -0.007  -0.012  -0.004
 -0.005  -0.012   0.018   0.001   0.010  -0.001   0.001   0.009
 -0.003   0.005  -0.008  -0.020   0.002   0.009  -0.018   0.002
  0.010  -0.005  -0.016  -0.007  -0.001  -0.016  -0.006  -0.001
  0.002  -0.002  -0.003   0.005  -0.015  -0.001   0.005  -0.013
  0.000   0.001   0.003   0.009   0.004   0.004   0.009   0.004
 -0.013   0.006   0.019  -0.001  -0.006   0.003  -0.001  -0.005
  0.009  -0.003  -0.008   0.015  -0.001  -0.006   0.014  -0.001
 -0.030  -0.015   0.010   0.000   0.000   0.004  -0.002   0.000
 -0.008  -0.003   0.002   0.002   0.003   0.000   0.001   0.003
  0.004   0.003  -0.002  -0.002   0.001  -0.001  -0.001   0.000
  0.033   0.015  -0.010   0.000  -0.000   0.001   0.000  -0.001
 -0.016  -0.006   0.004  -0.002  -0.000   0.001  -0.001  -0.001
 -0.000  -0.000   0.001   0.004  -0.001   0.010   0.003  -0.000
  0.000   0.000  -0.000  -0.007   0.007   0.001  -0.005   0.006
 -0.001  -0.000   0.002  -0.001   0.003  -0.003  -0.001   0.003
 -0.000  -0.000   0.000  -0.001  -0.002   0.006  -0.001  -0.002
  0.000   0.000  -0.000  -0.003  -0.009  -0.002  -0.002  -0.007
  0.001   0.000  -0.002  -0.003   0.003  -0.008  -0.002   0.002
 -0.001  -0.000   0.003  -0.008  -0.001   0.002  -0.007  -0.000
  0.000   0.001  -0.000  -0.006   0.002  -0.020  -0.007   0.002
 -0.001  -0.000  -0.000   0.013  -0.013  -0.002   0.014  -0.014
  0.002   0.001   0.001   0.003  -0.008   0.006   0.003  -0.008
  0.000   0.000   0.001   0.002   0.006  -0.012   0.002   0.006
  0.000  -0.000   0.000   0.006   0.018   0.004   0.006   0.019
 -0.003  -0.001  -0.001   0.007  -0.005   0.017   0.007  -0.006
  0.003   0.002   0.001   0.017   0.002  -0.003   0.018   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.009   1.010  -0.001  -0.131   0.113   0.003   0.141  -0.121  -0.003  -0.004   0.003   0.000  -0.051  -0.008   0.013   0.055
  0.005  -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
  0.001  -0.131   0.000   1.979  -0.015   0.002  -0.001   0.016  -0.002   0.001  -0.000  -0.000   0.037   0.018   0.001   0.005
 -0.001   0.113  -0.000  -0.015   1.993  -0.014   0.015  -0.017   0.014  -0.000   0.001  -0.000   0.004  -0.032   0.034   0.017
  0.000   0.003   0.000   0.002  -0.014   1.981  -0.002   0.014  -0.003  -0.000  -0.000   0.001  -0.021   0.004  -0.009   0.051
 -0.001   0.141  -0.000  -0.001   0.015  -0.002   0.031  -0.016   0.002  -0.001   0.000  -0.000  -0.040  -0.019  -0.000  -0.006
  0.001  -0.121   0.000   0.016  -0.017   0.014  -0.016   0.049  -0.014   0.000  -0.001   0.000  -0.004   0.034  -0.036  -0.018
 -0.000  -0.003  -0.000  -0.002   0.014  -0.003   0.002  -0.014   0.033  -0.000   0.000  -0.001   0.023  -0.005   0.010  -0.055
  0.000  -0.004   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.001   0.000  -0.000   0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -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   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001
 -0.000  -0.051  -0.000   0.037   0.004  -0.021  -0.040  -0.004   0.023   0.001   0.000  -0.000   1.996  -0.002  -0.001   0.004
  0.000  -0.008  -0.000   0.018  -0.032   0.004  -0.019   0.034  -0.005   0.000  -0.001   0.000  -0.002   2.001   0.003   0.004
  0.000   0.013   0.000   0.001   0.034  -0.009  -0.000  -0.036   0.010  -0.000   0.001  -0.000  -0.001   0.003   2.000  -0.004
  0.000   0.055   0.000   0.005   0.017   0.051  -0.006  -0.018  -0.055   0.000   0.000   0.001   0.004   0.004  -0.004   1.999
  0.000  -0.015  -0.000   0.014   0.015  -0.002  -0.015  -0.017   0.002  -0.000   0.000  -0.000  -0.003  -0.003  -0.001   0.001
  0.000  -0.002  -0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.004   0.000   0.001   0.000
  0.000  -0.002   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.005  -0.001  -0.001
  0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.001  -0.004   0.001
  0.000   0.001  -0.000  -0.001   0.002  -0.001   0.001  -0.002   0.001  -0.000   0.000  -0.000   0.000  -0.001   0.001  -0.005
  0.000  -0.001   0.000   0.000  -0.001   0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000   0.000   0.001   0.000   0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001  -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  -0.001   0.000
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 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.002  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.001
 -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.002  -0.001
 -0.000  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.001
  0.000   0.001  -0.000   0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -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  -0.001
 -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  -0.001  -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  -0.001   0.000  -0.000  -0.000
 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   0.971  -0.001  -0.129   0.111  -0.016   0.141  -0.121   0.017  -0.004   0.003  -0.000   0.072   0.030  -0.011  -0.072
 -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000   0.001
  0.000  -0.129   0.000   0.014  -0.016  -0.003  -0.018   0.017   0.001   0.000  -0.001  -0.000   0.001   0.017   0.010   0.005
 -0.000   0.111  -0.000  -0.016   0.012   0.001   0.017  -0.017   0.001  -0.001  -0.000   0.000   0.005  -0.029   0.020  -0.009
 -0.000  -0.016   0.000  -0.003   0.001  -0.004   0.001   0.001  -0.001  -0.000   0.000  -0.001  -0.022   0.001   0.002   0.029
 -0.000   0.141  -0.000  -0.018   0.017   0.001   0.023  -0.017   0.002  -0.001   0.000  -0.000  -0.001  -0.018  -0.011  -0.005
  0.000  -0.121   0.000   0.017  -0.017   0.001  -0.017   0.022  -0.004   0.000  -0.001   0.000  -0.005   0.031  -0.022   0.010
  0.000   0.017  -0.000   0.001   0.001  -0.001   0.002  -0.004   0.007  -0.000   0.000  -0.000   0.024  -0.001  -0.002  -0.031
 -0.000  -0.004   0.000   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001   0.000   0.000
  0.000   0.003  -0.000  -0.001  -0.000   0.000   0.000  -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  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.001
  0.000   0.072  -0.001   0.001   0.005  -0.022  -0.001  -0.005   0.024   0.000   0.000  -0.001  -0.004   0.001  -0.001  -0.004
  0.000   0.030  -0.000   0.017  -0.029   0.001  -0.018   0.031  -0.001   0.001  -0.001   0.000   0.001  -0.008   0.001  -0.001
 -0.000  -0.011   0.000   0.010   0.020   0.002  -0.011  -0.022  -0.002   0.000   0.001   0.000  -0.001   0.001  -0.008   0.000
 -0.000  -0.072   0.001   0.005  -0.009   0.029  -0.005   0.010  -0.031   0.000  -0.000   0.001  -0.004  -0.001   0.000  -0.003
  0.000   0.034  -0.000   0.025   0.008  -0.012  -0.027  -0.008   0.013   0.001   0.000  -0.000   0.001  -0.000  -0.001  -0.002
  0.000  -0.003   0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.012  -0.001  -0.001   0.001
  0.000  -0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.012  -0.000   0.001
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.012  -0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.001  -0.000   0.012
  0.000  -0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.001   0.000   0.002   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000   0.000   0.001
  0.000   0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.002   0.002  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.002  -0.000
  0.000   0.000  -0.000  -0.000  -0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002
 -0.000  -0.001   0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002  -0.000   0.001
  0.000   0.001  -0.000  -0.002   0.000   0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   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 ----------------------------------------


    FORLOC:  cpu time      0.0045: real time      0.0045
    FORNL :  cpu time      0.3264: real time      0.3272
    STRESS:  cpu time      3.1198: real time      3.1271
    FORCOR:  cpu time      0.4641: real time      0.4652
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1016.55824  1016.55824  1016.55824
  Ewald    -133.01458 -1778.87154 -4990.75711  -961.01226  -591.88100 -2331.64659
  Hartree 22768.63745 21415.01223 18661.55068  -970.97616  -524.33494 -2287.52877
  E(xc)   -4579.30340 -4579.30934 -4578.03241    -0.49606     0.35705    -0.32733
  Local  -38036.89456-35037.09910-29082.62720  1937.74643  1112.28667  4620.00688
  n-local   443.28121   430.21636   416.22064     7.48441    -3.83685     3.05113
  augment  3752.08065  3752.51328  3755.14027    -1.18751     0.79306    -0.82908
  Kinetic 14768.82296 14780.89740 14801.42262   -11.54863     6.82367    -2.65927
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.16798    -0.08246    -0.52427     0.01021     0.20765     0.06696
  in kB       0.11952    -0.05867    -0.37303     0.00726     0.14775     0.04765
  external pressure =       -0.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2251.75
      direct lattice vectors                 reciprocal lattice vectors
    13.720567939  0.213141273  0.077442435     0.072244061  0.041185292 -0.000101076
    -6.676490320 11.711096625 -0.117069699    -0.001318707  0.084644052  0.000674849
     0.081849605 -0.109481395 13.891832836    -0.000413850  0.000483721  0.071990992

  length of vectors
    13.722441878 13.481061252 13.892505357     0.083159142  0.084657014  0.071993807


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.710E+03 0.270E+03 -.610E+03   0.710E+03 -.264E+03 0.607E+03   -.269E+00 -.517E+01 0.384E+01
   -.577E+02 0.265E+03 0.249E+03   0.511E+02 -.264E+03 -.247E+03   0.663E+01 -.141E+01 -.220E+01
   -.517E+02 -.259E+03 -.170E+03   0.512E+02 0.270E+03 0.172E+03   0.526E+00 -.111E+02 -.206E+01
   -.177E+03 -.275E+03 0.216E+03   0.177E+03 0.278E+03 -.216E+03   -.194E+00 -.321E+01 -.724E+00
   0.261E+03 0.183E+03 -.691E+01   -.258E+03 -.186E+03 0.207E+01   -.317E+01 0.252E+01 0.483E+01
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 -----------------------------------------------------------------------------------------------
   -.413E+01 0.112E+01 0.934E+01   0.639E-13 -.444E-12 -.102E-11   0.416E+01 -.101E+01 -.918E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71585      3.93776      9.56709        -0.120177     -0.010659      0.103160
     -1.31722      5.17529      7.50927         0.042167      0.004113      0.022085
     12.14531      2.97701      1.36198         0.020206     -0.048461      0.003257
      3.16319      7.77893      7.77075         0.013787     -0.049180     -0.024200
      4.00717      3.91377      6.09805         0.037832     -0.041248     -0.017278
     -1.29027     10.36418     10.59005        -0.012175      0.006578      0.006898
      8.40252      6.70056      3.08144         0.007561     -0.009958      0.019003
      8.37856      1.53241      3.09057        -0.001409      0.008982      0.006914
      8.56285      9.04008     12.57480         0.012461     -0.010368      0.011377
     -3.79237     11.41051     12.40084        -0.006791     -0.015208      0.005092
      5.50275      8.83789     12.39449        -0.001372      0.008456      0.045136
      8.51993      9.30908      1.71731         0.010287     -0.030431     -0.029353
      1.61090      2.85845      1.42762        -0.016024     -0.045831      0.017658
     -1.40891      2.56693     12.18571         0.035784     -0.011566     -0.019892
      9.86904      4.22528      3.19087        -0.033688      0.036040      0.041759
      5.43517      1.51500      2.87268        -0.000303     -0.020736     -0.033033
      1.56317      5.10454     10.81891         0.022365      0.003100      0.009431
      8.61792      1.29478      6.10986         0.013311     -0.024065     -0.014883
     -1.24736     10.48920      7.51213         0.003721     -0.009590     -0.005693
      5.46733      6.86848      3.17219        -0.032359     -0.032413      0.043142
      1.71481     10.52129     10.81877        -0.005564     -0.042751     -0.023980
     -2.76779      7.82191     10.55111         0.008179      0.015934     -0.004470
      8.55082      6.47719      6.24118         0.055392     -0.007372     -0.044381
     -1.46540      5.06671     10.65245        -0.019476      0.040183     -0.009806
      5.57781      1.43447      6.10687        -0.049753      0.021806      0.016842
      5.58345      6.58894      6.33009        -0.098488      0.070158     -0.096131
     -2.85305      7.75429      7.37504         0.001968      0.027745     -0.002290
      3.80904      4.15095      3.02027         0.013860      0.032828      0.003934
      3.09737      7.75662     10.94706        -0.043904     -0.022708      0.022550
     10.17707      4.03079      6.31389        -0.001010     -0.009578     -0.050870
      2.98378      0.15097      1.74687        -0.009455     -0.006075     -0.008424
      1.64870      5.23376      7.56627        -0.021234      0.023693      0.030934
      1.87055     10.41039      7.60237        -0.024317      0.021959      0.009927
      1.82937      2.52462     12.22919        -0.016934      0.042533      0.014736
      5.29636      9.37494      1.56336        -0.043492     -0.041099      0.001472
      4.18546     11.67523     12.11029        -0.055126      0.003452      0.014500
     10.78893      0.35194      1.36310        -0.004860     -0.030465     -0.021821
     12.02662      1.21763      1.35847         0.006383      0.023372     -0.003560
     -1.31206      8.73389     10.43789        -0.001100     -0.001093     -0.007747
     -0.09016      5.27351     11.28359        -0.018397      0.003406      0.009418
     -1.83399      6.58664      6.93244         0.002669     -0.003675     -0.002815
      2.10108      6.66243      7.15684         0.036542     -0.006903     -0.000677
      6.96909      1.69781      6.67203        -0.011077     -0.004783      0.002003
      4.98238     10.43456     11.82140         0.021930     -0.030489     -0.013656
      6.73359      9.76610      1.68025         0.023456      0.009767      0.013297
     -5.21633     10.45388     12.45041        -0.003897      0.006663     -0.008653
      8.55477      3.09696      3.29140         0.005713     -0.002990     -0.018906
      5.08370      5.10081      6.35329        -0.033319      0.033514     -0.002119
      4.78418      3.12965      2.47411         0.019596     -0.008775     -0.002708
      2.33003      8.96841     11.39988        -0.007372      0.038853     -0.010122
      0.46264     10.10505      7.13721        -0.014289      0.004956     -0.020434
      9.27192      5.04744      7.01251        -0.035425      0.023913      0.015815
      0.31150      2.41317     12.06445         0.014756      0.013048      0.002341
      2.10739      1.35788      2.12890        -0.004920      0.005404     -0.002418
      6.92417      6.52880      2.40362         0.017253      0.005531     -0.019888
     11.19650      3.38714      2.53009         0.003491      0.016815      0.012156
     -2.47051     10.82924     11.53243        -0.010366      0.011631     -0.011452
     -1.95973      3.65763     10.91067        -0.005344     -0.016070      0.018110
     -2.14115      3.89181      6.99767         0.009570     -0.012568     -0.001516
      4.64007      7.35899      7.30468         0.015410      0.019517      0.010102
      5.01846      0.09317      6.51572         0.004496      0.031888     -0.019686
      4.52782      7.74720     11.40549         0.032824      0.003365     -0.002587
      4.78806      8.39161      2.60008         0.010542      0.019915     -0.031405
      4.29317      0.26599      2.54438         0.024999      0.003598     -0.009640
     -4.08713      7.59628      6.50596        -0.000911      0.013103     -0.008575
      2.32867      3.65724     11.29734         0.006018     -0.014676      0.003009
      2.45491      4.09673      2.36448         0.018399      0.020994      0.026848
      2.84860     11.71572     11.41621         0.049866      0.018453      0.005985
      8.79176      8.25585      3.03960        -0.005444      0.011122     -0.018814
      2.46918     11.64122      6.97153         0.010945      0.017313     -0.014653
      2.59865      4.22702      6.90039        -0.022011     -0.022811      0.014897
     -4.13373      8.27616     11.39394        -0.003513      0.000659     -0.011052
      9.58960      0.93031      2.04176         0.025917     -0.013775     -0.028649
     -0.05590      3.06904      1.57146         0.011128     -0.004049     -0.016277
      0.12762     10.83667     11.20871        -0.013956      0.012498      0.021843
     -2.43040      6.13029     11.04470         0.020782     -0.040428      0.016525
      0.25266      5.00349      6.96063         0.000542     -0.009364     -0.018640
      2.77315      9.18805      7.11418         0.001328     -0.014029     -0.026910
      4.59852      2.54626      6.72089         0.025638      0.005371     -0.032127
      7.10191      8.44442     12.21057         0.005578     -0.015011     -0.018822
      4.42500     10.70207      1.93361        -0.002907      0.012882      0.005511
      2.50953      1.26620     11.78279        -0.006873     -0.023337     -0.013607
      9.50567      5.72064      2.45563        -0.006119     -0.015214      0.002919
      6.93311      6.66668      6.97369         0.038376      0.002217      0.036742
      7.01790      1.16085      2.34295         0.005166      0.024248      0.013360
     -2.14007      9.04570      7.04658        -0.009433      0.001090      0.003852
      2.40803      6.48705     11.38066         0.006534      0.021492     -0.007375
      4.31610      5.56940      2.99170         0.014146     -0.002961      0.007368
     11.65209      1.19824     11.93526         0.021922      0.028343     -0.009732
     -4.41522     10.60399      2.04806         0.024578      0.032560     -0.002618
      9.68645      2.61546      6.53686        -0.004236     -0.005745     -0.012464
     11.74635      3.27230     13.78639        -0.003243      0.006695      0.000595
     -1.43529     11.00882      9.09780         0.009410     -0.000063     -0.001956
     -1.20249      5.17033      9.09729         0.001025      0.003493     -0.014296
      3.09422      7.74048      9.36043        -0.015201      0.005174     -0.020196
      5.53001      1.67055      4.62705         0.009577     -0.005945      0.043737
      4.83696      8.97013      0.17522         0.009334      0.001168     -0.018157
      3.31932      0.20845      0.26751        -0.001127     -0.008328      0.003427
     10.46506      4.40620      4.89480        -0.001217      0.002069      0.008966
      5.40829      7.15403      4.95373         0.025833     -0.043951      0.094979
     -3.19162      7.52828      8.81857         0.003526     -0.008694      0.026402
      1.64318      5.08583      9.04605         0.013865     -0.004079     -0.049390
      3.57000      3.80299      4.56385        -0.013191     -0.023129      0.026062
      3.76729     11.62355     13.67150         0.002869      0.007677     -0.014523
     -4.81116      8.48639      0.09751        -0.026815      0.004986      0.001889
      8.61577      0.76593      4.48639        -0.005534      0.006074     -0.005628
      2.03430     10.43765      9.09623        -0.015971     -0.002515      0.025712
      2.19264      2.92735     13.65550         0.015131     -0.009894      0.013769
      8.18043      6.21574      4.62993        -0.004827     -0.007290      0.023506
 -----------------------------------------------------------------------------------
    total drift:                                0.024346      0.108967      0.153256


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.75593282 eV

  energy  without entropy=    -1002.75593282  energy(sigma->0) =    -1002.75593282
 
 d Force = 0.9780963E-03[ 0.308E-04, 0.193E-02]  d Energy = 0.9224726E-03 0.556E-04
 d Force =-0.9107400E+00[-0.915E+00,-0.906E+00]  d Ewald  =-0.5005957E+00-0.410E+00


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


    POTLOK:  cpu time      2.3268: real time      2.3323


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


 stress matrix after NEB project (eV)
      0.16798      0.01142      0.06696
      0.01021     -0.08246      0.20584
      0.06829      0.20765     -0.52427
  FORCES: max atom, RMS     0.158740    0.041386
  FORCE total and by dimension    0.432079    0.120177
  Stress total and by dimension    0.636193    0.524266


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


    WAVPRE:  cpu time      0.0189: real time      0.0192
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      44644.24 KBytes
  max/ min on nodes  :       1763.37        978.95

    ORTHCH:  cpu time      0.1840: real time      0.1844
    POTLOK:  cpu time      2.2885: real time      2.2939
    EDDIAG:  cpu time      0.5630: real time      0.5644
     LOOP+:  cpu time    211.6159: real time    212.1900


--------------------------------------- Ionic step        6  -------------------------------------------




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


    TRIAL :  cpu time      2.8349: real time      2.8416
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8430: real time      2.8497

 eigenvalue-minimisations  :  2810
 total energy-change (2. order) : 0.7569586E-02  (-0.3148381E+00)
 number of electron     770.9999776 magnetization       1.0000000
 augmentation part      164.1461110 magnetization      -0.0680043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59523608
  Ewald energy   TEWEN  =     -6902.23968856
  -Hartree energ DENC   =    -62846.14565098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70834016
  PAW double counting   =     84640.97922398   -92074.34626938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.57639614
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74836322 eV

  energy without entropy =    -1002.74836322  energy(sigma->0) =    -1002.74836322


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




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


    TRIAL :  cpu time      3.4700: real time      3.4781
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4713: real time      3.4797

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.8286054E-02  (-0.8286053E-02)
 number of electron     770.9999776 magnetization       1.0000000
 augmentation part      164.1461110 magnetization      -0.0680043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59523608
  Ewald energy   TEWEN  =     -6902.23968856
  -Hartree energ DENC   =    -62846.14565098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70834016
  PAW double counting   =     84640.97922398   -92074.34626938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.58468219
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75664927 eV

  energy without entropy =    -1002.75664927  energy(sigma->0) =    -1002.75664927


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




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


    TRIAL :  cpu time      3.5564: real time      3.5648
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5573: real time      3.5662

 eigenvalue-minimisations  :  3850
 total energy-change (2. order) :-0.4973352E-03  (-0.4973344E-03)
 number of electron     770.9999776 magnetization       1.0000000
 augmentation part      164.1461110 magnetization      -0.0680043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59523608
  Ewald energy   TEWEN  =     -6902.23968856
  -Hartree energ DENC   =    -62846.14565098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70834016
  PAW double counting   =     84640.97922398   -92074.34626938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.58517952
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75714661 eV

  energy without entropy =    -1002.75714661  energy(sigma->0) =    -1002.75714661


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




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


    TRIAL :  cpu time      3.5150: real time      3.5233
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5161: real time      3.5247

 eigenvalue-minimisations  :  3800
 total energy-change (2. order) :-0.3174390E-04  (-0.3174426E-04)
 number of electron     770.9999776 magnetization       1.0000000
 augmentation part      164.1461110 magnetization      -0.0680043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59523608
  Ewald energy   TEWEN  =     -6902.23968856
  -Hartree energ DENC   =    -62846.14565098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70834016
  PAW double counting   =     84640.97922398   -92074.34626938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.58521127
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75717835 eV

  energy without entropy =    -1002.75717835  energy(sigma->0) =    -1002.75717835


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




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


    TRIAL :  cpu time      3.6183: real time      3.6268
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1570: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time      3.7763: real time      3.7855

 eigenvalue-minimisations  :  3900
 total energy-change (2. order) :-0.5191425E-05  (-0.5189622E-05)
 number of electron     770.9999746 magnetization       1.0000000
 augmentation part      164.1464871 magnetization      -0.0676960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59523608
  Ewald energy   TEWEN  =     -6902.23968856
  -Hartree energ DENC   =    -62846.14565098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70834016
  PAW double counting   =     84640.97922398   -92074.34626938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.58521646
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75718354 eV

  energy without entropy =    -1002.75718354  energy(sigma->0) =    -1002.75718354


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




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


    POTLOK:  cpu time      0.5044: real time      0.5056
    SETDIJ:  cpu time      1.7877: real time      1.7919
    TRIAL :  cpu time      2.0662: real time      2.0713
    CORREC:  cpu time      3.2882: real time      3.2962
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.8065: real time      7.8255

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2548621E-03  (-0.7138874E-04)
 number of electron     770.9999746 magnetization       1.0000000
 augmentation part      164.1473904 magnetization      -0.0676553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59523608
  Ewald energy   TEWEN  =     -6902.23968856
  -Hartree energ DENC   =    -62845.10321736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64237748
  PAW double counting   =     84643.50397919   -92076.92212884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.51083800
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75743840 eV

  energy without entropy =    -1002.75743840  energy(sigma->0) =    -1002.75743840


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




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


    POTLOK:  cpu time      0.4494: real time      0.4505
    SETDIJ:  cpu time      1.8586: real time      1.8630
    TRIAL :  cpu time      2.0614: real time      2.0666
    CORREC:  cpu time      3.2995: real time      3.3075
    CHARGE:  cpu time      0.1651: real time      0.1655
    --------------------------------------------
      LOOP:  cpu time      7.8349: real time      7.8543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6868843E-04  (-0.4530591E-03)
 number of electron     770.9999746 magnetization       1.0000000
 augmentation part      164.1460785 magnetization      -0.0675845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59523608
  Ewald energy   TEWEN  =     -6902.23968856
  -Hartree energ DENC   =    -62845.32564256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65304123
  PAW double counting   =     84643.60307454   -92077.10200549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.21836394
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75750709 eV

  energy without entropy =    -1002.75750709  energy(sigma->0) =    -1002.75750709


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




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


    POTLOK:  cpu time      0.4693: real time      0.4704
    SETDIJ:  cpu time      1.8552: real time      1.8595
    TRIAL :  cpu time      2.0518: real time      2.0569
    CORREC:  cpu time      3.2784: real time      3.2863
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.8139: real time      7.8333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4437673E-03  (-0.9717271E-04)
 number of electron     770.9999746 magnetization       1.0000000
 augmentation part      164.1480537 magnetization      -0.0676104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59523608
  Ewald energy   TEWEN  =     -6902.23968856
  -Hartree energ DENC   =    -62845.51614564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67951671
  PAW double counting   =     84642.15453266   -92075.43857449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.26966923
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75795086 eV

  energy without entropy =    -1002.75795086  energy(sigma->0) =    -1002.75795086


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




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


    POTLOK:  cpu time      0.4414: real time      0.4425
    SETDIJ:  cpu time      1.8579: real time      1.8623
    TRIAL :  cpu time      2.0184: real time      2.0234
    CORREC:  cpu time      3.2585: real time      3.2665
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.7360: real time      7.7550

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9976052E-04  (-0.6553348E-04)
 number of electron     770.9999746 magnetization       1.0000000
 augmentation part      164.1481777 magnetization      -0.0677369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59523608
  Ewald energy   TEWEN  =     -6902.23968856
  -Hartree energ DENC   =    -62845.89180844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69813919
  PAW double counting   =     84642.24502554   -92075.67597913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.76581692
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75805062 eV

  energy without entropy =    -1002.75805062  energy(sigma->0) =    -1002.75805062


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




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


    POTLOK:  cpu time      0.4400: real time      0.4411
    SETDIJ:  cpu time      1.8574: real time      1.8617
    TRIAL :  cpu time      2.0557: real time      2.0608
    CORREC:  cpu time      3.3264: real time      3.3344
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.8392: real time      7.8581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7248465E-04  (-0.9058469E-04)
 number of electron     770.9999746 magnetization       1.0000000
 augmentation part      164.1487831 magnetization      -0.0678363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59523608
  Ewald energy   TEWEN  =     -6902.23968856
  -Hartree energ DENC   =    -62845.77684386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69445586
  PAW double counting   =     84642.00344508   -92075.39695925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.91461005
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75812310 eV

  energy without entropy =    -1002.75812310  energy(sigma->0) =    -1002.75812310


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




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


    POTLOK:  cpu time      0.4422: real time      0.4432
    SETDIJ:  cpu time      1.8520: real time      1.8563
    TRIAL :  cpu time      2.0391: real time      2.0442
    CORREC:  cpu time      3.2600: real time      3.2680
    CHARGE:  cpu time      0.1653: real time      0.1657
    --------------------------------------------
      LOOP:  cpu time      7.7599: real time      7.7790

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9054989E-04  (-0.4570416E-04)
 number of electron     770.9999746 magnetization       1.0000000
 augmentation part      164.1493834 magnetization      -0.0677723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59523608
  Ewald energy   TEWEN  =     -6902.23968856
  -Hartree energ DENC   =    -62845.59104252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68542707
  PAW double counting   =     84641.90631527   -92075.29572506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.09557754
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75821365 eV

  energy without entropy =    -1002.75821365  energy(sigma->0) =    -1002.75821365


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5245: real time      0.5257
    SETDIJ:  cpu time      1.8556: real time      1.8599
    TRIAL :  cpu time      2.0171: real time      2.0221
    CORREC:  cpu time      3.2442: real time      3.2521
    CHARGE:  cpu time      0.1596: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      7.8021: real time      7.8214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3663661E-04  (-0.2396432E-04)
 number of electron     770.9999746 magnetization       1.0000000
 augmentation part      164.1479679 magnetization      -0.0676657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59523608
  Ewald energy   TEWEN  =     -6902.23968856
  -Hartree energ DENC   =    -62845.67138694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68733712
  PAW double counting   =     84642.13144107   -92075.59098588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.94704479
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75825029 eV

  energy without entropy =    -1002.75825029  energy(sigma->0) =    -1002.75825029


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4410: real time      0.4421
    SETDIJ:  cpu time      1.8543: real time      1.8586
    TRIAL :  cpu time      2.0299: real time      2.0349
    CORREC:  cpu time      3.3382: real time      3.3463
    CHARGE:  cpu time      0.1694: real time      0.1698
    --------------------------------------------
      LOOP:  cpu time      7.8337: real time      7.8530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2063549E-04  (-0.2373394E-04)
 number of electron     770.9999746 magnetization       1.0000000
 augmentation part      164.1463192 magnetization      -0.0675978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59523608
  Ewald energy   TEWEN  =     -6902.23968856
  -Hartree energ DENC   =    -62845.56598974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68233993
  PAW double counting   =     84642.13207889   -92075.52496948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.11411965
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75827093 eV

  energy without entropy =    -1002.75827093  energy(sigma->0) =    -1002.75827093


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.5032: real time      0.5044
    SETDIJ:  cpu time      1.9741: real time      1.9787
    TRIAL :  cpu time      2.0773: real time      2.0837
    CORREC:  cpu time      3.3428: real time      3.3509
    CHARGE:  cpu time      0.1845: real time      0.1850
    --------------------------------------------
      LOOP:  cpu time      8.0830: real time      8.1041

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2089521E-04  (-0.1785129E-04)
 number of electron     770.9999746 magnetization       1.0000000
 augmentation part      164.1457269 magnetization      -0.0676657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59523608
  Ewald energy   TEWEN  =     -6902.23968856
  -Hartree energ DENC   =    -62845.52971748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68004373
  PAW double counting   =     84642.24226811   -92075.58880512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.19447019
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75829182 eV

  energy without entropy =    -1002.75829182  energy(sigma->0) =    -1002.75829182


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




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4584: real time      0.4595
    SETDIJ:  cpu time      1.8841: real time      1.8886
    TRIAL :  cpu time      2.0313: real time      2.0363
    CORREC:  cpu time      3.2678: real time      3.2757
    CHARGE:  cpu time      0.1721: real time      0.1725
    --------------------------------------------
      LOOP:  cpu time      7.8150: real time      7.8339

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1650177E-04  (-0.2210103E-04)
 number of electron     770.9999746 magnetization       1.0000000
 augmentation part      164.1447175 magnetization      -0.0679053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59523608
  Ewald energy   TEWEN  =     -6902.23968856
  -Hartree energ DENC   =    -62845.57462102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68129634
  PAW double counting   =     84642.38792161   -92075.74969656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.13559782
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75830832 eV

  energy without entropy =    -1002.75830832  energy(sigma->0) =    -1002.75830832


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




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4587: real time      0.4598
    SETDIJ:  cpu time      1.8634: real time      1.8677
    TRIAL :  cpu time      2.0298: real time      2.0349
    CORREC:  cpu time      3.2992: real time      3.3073
    CHARGE:  cpu time      0.1597: real time      0.1601
    --------------------------------------------
      LOOP:  cpu time      7.8122: real time      7.8313

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1128811E-04  (-0.2441020E-04)
 number of electron     770.9999746 magnetization       1.0000000
 augmentation part      164.1455658 magnetization      -0.0678530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59523608
  Ewald energy   TEWEN  =     -6902.23968856
  -Hartree energ DENC   =    -62845.38951912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67358708
  PAW double counting   =     84642.21479382   -92075.51932135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.37024918
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75831961 eV

  energy without entropy =    -1002.75831961  energy(sigma->0) =    -1002.75831961


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




--------------------------------------- Iteration      6(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4395: real time      0.4406
    SETDIJ:  cpu time      1.8442: real time      1.8485
    TRIAL :  cpu time      2.0485: real time      2.0536
    CORREC:  cpu time      3.4667: real time      3.4751
    CHARGE:  cpu time      0.1578: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time      7.9578: real time      7.9805

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2377490E-04  (-0.1623024E-04)
 number of electron     770.9999746 magnetization       1.0000000
 augmentation part      164.1463059 magnetization      -0.0676705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59523608
  Ewald energy   TEWEN  =     -6902.23968856
  -Hartree energ DENC   =    -62845.51651154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67864074
  PAW double counting   =     84642.34547444   -92075.71856918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.17976698
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75834339 eV

  energy without entropy =    -1002.75834339  energy(sigma->0) =    -1002.75834339


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




--------------------------------------- Iteration      6(  18)  ---------------------------------------


    POTLOK:  cpu time      0.5103: real time      0.5115
    SETDIJ:  cpu time      1.8716: real time      1.8760
    TRIAL :  cpu time      2.0926: real time      2.0977
    CORREC:  cpu time      3.3001: real time      3.3082
    CHARGE:  cpu time      0.1803: real time      0.1808
    --------------------------------------------
      LOOP:  cpu time      7.9558: real time      7.9756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8833813E-05  (-0.1402531E-04)
 number of electron     770.9999746 magnetization       1.0000000
 augmentation part      164.1461904 magnetization      -0.0677031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59523608
  Ewald energy   TEWEN  =     -6902.23968856
  -Hartree energ DENC   =    -62845.51763695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67911630
  PAW double counting   =     84642.23790061   -92075.62703977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.16308155
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75835222 eV

  energy without entropy =    -1002.75835222  energy(sigma->0) =    -1002.75835222


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




--------------------------------------- Iteration      6(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4441: real time      0.4451
    SETDIJ:  cpu time      1.8450: real time      1.8494
    TRIAL :  cpu time      2.0629: real time      2.0680
    CORREC:  cpu time      3.4201: real time      3.4284
    CHARGE:  cpu time      0.1576: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      7.9310: real time      7.9503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1404712E-04  (-0.3841192E-05)
 number of electron     770.9999746 magnetization       1.0000000
 augmentation part      164.1461742 magnetization      -0.0677437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59523608
  Ewald energy   TEWEN  =     -6902.23968856
  -Hartree energ DENC   =    -62845.50061984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67856552
  PAW double counting   =     84642.20473984   -92075.58228981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.19115110
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75836627 eV

  energy without entropy =    -1002.75836627  energy(sigma->0) =    -1002.75836627


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




--------------------------------------- Iteration      6(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4438: real time      0.4448
    SETDIJ:  cpu time      1.8773: real time      1.8817
    TRIAL :  cpu time      2.0273: real time      2.0323
    CORREC:  cpu time      3.2868: real time      3.2948
    CHARGE:  cpu time      0.1587: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.7946: real time      7.8142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3829511E-05  (-0.6725986E-05)
 number of electron     770.9999746 magnetization       1.0000000
 augmentation part      164.1462868 magnetization      -0.0678543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59523608
  Ewald energy   TEWEN  =     -6902.23968856
  -Hartree energ DENC   =    -62845.50446382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67893601
  PAW double counting   =     84642.18389540   -92075.55875896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.19036785
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75837010 eV

  energy without entropy =    -1002.75837010  energy(sigma->0) =    -1002.75837010


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




--------------------------------------- Iteration      6(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4423: real time      0.4433
    SETDIJ:  cpu time      1.8557: real time      1.8600
    TRIAL :  cpu time      2.0798: real time      2.0849
    CORREC:  cpu time      3.3862: real time      3.3944
    CHARGE:  cpu time      0.1595: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time      7.9242: real time      7.9439

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3274137E-05  (-0.9017307E-05)
 number of electron     770.9999746 magnetization       1.0000000
 augmentation part      164.1460658 magnetization      -0.0677930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59523608
  Ewald energy   TEWEN  =     -6902.23968856
  -Hartree energ DENC   =    -62845.55473727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68201836
  PAW double counting   =     84642.11199935   -92075.49020793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.13983502
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75837337 eV

  energy without entropy =    -1002.75837337  energy(sigma->0) =    -1002.75837337


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




--------------------------------------- Iteration      6(  22)  ---------------------------------------


    POTLOK:  cpu time      0.5194: real time      0.5206
    SETDIJ:  cpu time      1.8525: real time      1.8568
    TRIAL :  cpu time      2.0387: real time      2.0437
    CORREC:  cpu time      3.2807: real time      3.2887
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.8511: real time      7.8704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9513198E-05  (-0.1662315E-05)
 number of electron     770.9999746 magnetization       1.0000000
 augmentation part      164.1461940 magnetization      -0.0677644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59523608
  Ewald energy   TEWEN  =     -6902.23968856
  -Hartree energ DENC   =    -62845.50668122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68015508
  PAW double counting   =     84642.05203549   -92075.40754786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.20873350
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75838288 eV

  energy without entropy =    -1002.75838288  energy(sigma->0) =    -1002.75838288


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




--------------------------------------- Iteration      6(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4413: real time      0.4424
    SETDIJ:  cpu time      1.8534: real time      1.8577
    TRIAL :  cpu time      2.0482: real time      2.0533
    CORREC:  cpu time      3.2907: real time      3.2987
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.7928: real time      7.8120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1725086E-05  (-0.3143414E-05)
 number of electron     770.9999746 magnetization       1.0000000
 augmentation part      164.1465218 magnetization      -0.0677118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59523608
  Ewald energy   TEWEN  =     -6902.23968856
  -Hartree energ DENC   =    -62845.52765512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68100437
  PAW double counting   =     84642.07475178   -92075.44177269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.17710208
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75838461 eV

  energy without entropy =    -1002.75838461  energy(sigma->0) =    -1002.75838461


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




--------------------------------------- Iteration      6(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4424: real time      0.4435
    SETDIJ:  cpu time      1.8413: real time      1.8456
    TRIAL :  cpu time      2.0088: real time      2.0138
    CORREC:  cpu time      3.2652: real time      3.2731
    CHARGE:  cpu time      0.1698: real time      0.1702
    --------------------------------------------
      LOOP:  cpu time      7.7291: real time      7.7479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3172609E-06  (-0.5521958E-05)
 number of electron     770.9999746 magnetization       1.0000000
 augmentation part      164.1461974 magnetization      -0.0677267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59523608
  Ewald energy   TEWEN  =     -6902.23968856
  -Hartree energ DENC   =    -62845.58060790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68321648
  PAW double counting   =     84642.12579703   -92075.52219949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.09698018
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75838493 eV

  energy without entropy =    -1002.75838493  energy(sigma->0) =    -1002.75838493


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




--------------------------------------- Iteration      6(  25)  ---------------------------------------


    POTLOK:  cpu time      0.5149: real time      0.5161
    SETDIJ:  cpu time      1.8436: real time      1.8479
    TRIAL :  cpu time      2.0406: real time      2.0457
    CORREC:  cpu time      3.3672: real time      3.3762
    CHARGE:  cpu time      0.1595: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time      7.9265: real time      7.9470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6284681E-05  (-0.1358616E-05)
 number of electron     770.9999746 magnetization       1.0000000
 augmentation part      164.1461832 magnetization      -0.0677575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59523608
  Ewald energy   TEWEN  =     -6902.23968856
  -Hartree energ DENC   =    -62845.52187186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68092588
  PAW double counting   =     84642.05412001   -92075.42013009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.18382428
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75839121 eV

  energy without entropy =    -1002.75839121  energy(sigma->0) =    -1002.75839121


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




--------------------------------------- Iteration      6(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4637: real time      0.4648
    SETDIJ:  cpu time      1.9095: real time      1.9140
    TRIAL :  cpu time      2.0416: real time      2.0467
    CORREC:  cpu time      3.3040: real time      3.3121
    CHARGE:  cpu time      0.1594: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time      7.8834: real time      7.9025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1454624E-05  (-0.3749448E-06)
 number of electron     770.9999746 magnetization       1.0000000
 augmentation part      164.1462173 magnetization      -0.0677701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59523608
  Ewald energy   TEWEN  =     -6902.23968856
  -Hartree energ DENC   =    -62845.52387475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68103645
  PAW double counting   =     84642.05430533   -92075.42014396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.18210487
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75839267 eV

  energy without entropy =    -1002.75839267  energy(sigma->0) =    -1002.75839267


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




--------------------------------------- Iteration      6(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4587
    SETDIJ:  cpu time      1.8490: real time      1.8533
    TRIAL :  cpu time      2.0474: real time      2.0525
    CORREC:  cpu time      3.2801: real time      3.2880
    CHARGE:  cpu time      0.1580: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      7.7930: real time      7.8120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4156609E-06  (-0.1840004E-06)
 number of electron     770.9999746 magnetization       1.0000000
 augmentation part      164.1462092 magnetization      -0.0677695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59523608
  Ewald energy   TEWEN  =     -6902.23968856
  -Hartree energ DENC   =    -62845.53316038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68142246
  PAW double counting   =     84642.06383025   -92075.43366252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.16921203
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75839308 eV

  energy without entropy =    -1002.75839308  energy(sigma->0) =    -1002.75839308


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




--------------------------------------- Iteration      6(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4438: real time      0.4448
    SETDIJ:  cpu time      1.8605: real time      1.8649
    TRIAL :  cpu time      2.0170: real time      2.0220
    CORREC:  cpu time      3.2856: real time      3.2937
    CHARGE:  cpu time      0.1811: real time      0.1815
    --------------------------------------------
      LOOP:  cpu time      7.7887: real time      7.8081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1344306E-06  (-0.7599483E-07)
 number of electron     770.9999746 magnetization       1.0000000
 augmentation part      164.1462062 magnetization      -0.0677693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59523608
  Ewald energy   TEWEN  =     -6902.23968856
  -Hartree energ DENC   =    -62845.53259646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68140953
  PAW double counting   =     84642.06234035   -92075.43165672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.17027904
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75839322 eV

  energy without entropy =    -1002.75839322  energy(sigma->0) =    -1002.75839322


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




--------------------------------------- Iteration      6(  29)  ---------------------------------------


    POTLOK:  cpu time      0.5051: real time      0.5063
    SETDIJ:  cpu time      1.8757: real time      1.8801
    TRIAL :  cpu time      2.0474: real time      2.0526
    CORREC:  cpu time      3.2879: real time      3.2960
    EDDIAG:  cpu time      0.5579: real time      0.5592
    CHARGE:  cpu time      0.1568: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      8.4320: real time      8.4529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7588824E-07  (-0.6424150E-07)
 number of electron     770.9999746 magnetization       1.0000000
 augmentation part      164.1462038 magnetization      -0.0677692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59523608
  Ewald energy   TEWEN  =     -6902.23968856
  -Hartree energ DENC   =    -62845.53259472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68141460
  PAW double counting   =     84642.06189206   -92075.43107822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.17041600
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75839314 eV

  energy without entropy =    -1002.75839314  energy(sigma->0) =    -1002.75839314


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


  average scaling for gradient   0.4408


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.2967       2 -54.7799       3 -51.7608       4 -55.1645       5 -55.1448
       6 -50.6753       7 -50.6165       8 -52.0171       9 -50.2521      10-103.6611
      11-105.1359      12-103.9381      13-104.8435      14-105.3391      15-103.9067
      16-105.2210      17-106.2455      18-105.7321      19-105.4324      20-105.4556
      21-105.2514      22-104.2863      23-105.4181      24 -85.3126      25 -85.4632
      26 -86.3173      27 -85.2184      28 -85.3487      29 -85.6352      30 -85.2441
      31 -83.8155      32 -87.1975      33 -85.5392      34 -84.4177      35 -85.2491
      36 -85.4714      37 -86.2192      38-125.9755      39-122.8926      40-125.6034
      41-126.5043      42-127.7274      43-125.5238      44-125.3872      45-124.9415
      46-122.3209      47-123.3182      48-127.3151      49-125.3177      50-125.5555
      51-125.5379      52-125.3288      53-124.8758      54-124.2496      55-123.0373
      56-123.2600      57-122.5172      58-125.3545      59-126.5252      60-127.2841
      61-125.4383      62-125.4757      63-125.2857      64-124.2683      65-125.2455
      66-125.1044      67-125.1639      68-125.3759      69-122.5504      70-125.5341
      71-127.7272      72-122.4873      73-126.1890      74-123.5853      75-123.0423
      76-124.9856      77-127.5474      78-126.8395      79-126.7142      80-122.7850
      81-126.9071      82-124.2870      83-122.5340      84-125.9176      85-123.5662
      86-125.3796      87-125.7977      88-125.4730      89-125.5103      90-124.0163
      91-125.5429      92-123.6807      93-123.1111      94-126.7309      95-127.0728
      96-125.4148      97-125.3195      98-123.9541      99-124.9034     100-125.9712
     101-124.9819     102-126.8380     103-126.6843     104-127.0439     105-122.2375
     106-123.8170     107-125.5752     108-124.7019     109-123.2608
 
 
 
 E-fermi :   0.3939     XC(G=0):  -6.8027     alpha+bet : -6.2456

 Fermi energy:         0.3938685051

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1149      1.00000
      2    -141.1045      1.00000
      3    -140.7283      1.00000
      4    -137.9518      1.00000
      5    -137.6839      1.00000
      6    -136.6074      1.00000
      7    -136.5440      1.00000
      8    -136.1828      1.00000
      9    -113.5340      1.00000
     10    -107.0698      1.00000
     11    -106.5567      1.00000
     12    -106.2807      1.00000
     13    -106.2572      1.00000
     14    -106.2403      1.00000
     15    -106.1640      1.00000
     16    -106.0708      1.00000
     17    -106.0419      1.00000
     18    -105.9577      1.00000
     19    -105.6669      1.00000
     20    -105.1088      1.00000
     21    -104.7640      1.00000
     22    -104.7298      1.00000
     23    -104.4825      1.00000
     24     -95.3580      1.00000
     25     -95.3542      1.00000
     26     -95.3360      1.00000
     27     -95.3236      1.00000
     28     -95.3100      1.00000
     29     -95.2956      1.00000
     30     -94.9768      1.00000
     31     -94.9450      1.00000
     32     -94.9245      1.00000
     33     -92.2458      1.00000
     34     -92.1350      1.00000
     35     -92.1206      1.00000
     36     -91.9815      1.00000
     37     -91.8639      1.00000
     38     -91.8500      1.00000
     39     -90.8300      1.00000
     40     -90.8230      1.00000
     41     -90.8113      1.00000
     42     -90.7901      1.00000
     43     -90.7570      1.00000
     44     -90.7278      1.00000
     45     -90.4088      1.00000
     46     -90.4002      1.00000
     47     -90.3861      1.00000
     48     -69.5113      1.00000
     49     -69.4501      1.00000
     50     -69.4349      1.00000
     51     -66.8421      1.00000
     52     -66.7886      1.00000
     53     -66.7630      1.00000
     54     -66.3080      1.00000
     55     -66.2960      1.00000
     56     -66.2509      1.00000
     57     -66.0560      1.00000
     58     -66.0173      1.00000
     59     -66.0095      1.00000
     60     -65.9963      1.00000
     61     -65.9950      1.00000
     62     -65.9805      1.00000
     63     -65.9587      1.00000
     64     -65.9422      1.00000
     65     -65.9276      1.00000
     66     -65.9140      1.00000
     67     -65.9042      1.00000
     68     -65.8583      1.00000
     69     -65.8364      1.00000
     70     -65.8218      1.00000
     71     -65.8209      1.00000
     72     -65.7699      1.00000
     73     -65.7411      1.00000
     74     -65.7250      1.00000
     75     -65.7204      1.00000
     76     -65.6992      1.00000
     77     -65.6325      1.00000
     78     -65.4161      1.00000
     79     -65.4007      1.00000
     80     -65.3687      1.00000
     81     -64.8896      1.00000
     82     -64.8523      1.00000
     83     -64.7684      1.00000
     84     -64.5412      1.00000
     85     -64.5052      1.00000
     86     -64.4952      1.00000
     87     -64.4567      1.00000
     88     -64.4374      1.00000
     89     -64.4110      1.00000
     90     -64.2489      1.00000
     91     -64.2199      1.00000
     92     -64.1648      1.00000
     93     -26.5768      1.00000
     94     -25.8540      1.00000
     95     -25.7737      1.00000
     96     -25.2685      1.00000
     97     -25.0741      1.00000
     98     -24.9976      1.00000
     99     -24.9512      1.00000
    100     -24.7858      1.00000
    101     -24.7033      1.00000
    102     -24.6846      1.00000
    103     -24.5055      1.00000
    104     -24.4841      1.00000
    105     -24.3552      1.00000
    106     -24.1292      1.00000
    107     -23.9126      1.00000
    108     -23.8302      1.00000
    109     -23.7317      1.00000
    110     -23.3718      1.00000
    111     -23.1744      1.00000
    112     -23.1516      1.00000
    113     -23.0995      1.00000
    114     -23.0755      1.00000
    115     -23.0201      1.00000
    116     -22.9653      1.00000
    117     -22.9450      1.00000
    118     -22.9114      1.00000
    119     -22.7785      1.00000
    120     -22.7354      1.00000
    121     -22.6985      1.00000
    122     -22.6091      1.00000
    123     -22.4475      1.00000
    124     -22.3451      1.00000
    125     -22.2676      1.00000
    126     -22.2048      1.00000
    127     -22.1885      1.00000
    128     -22.1294      1.00000
    129     -22.0785      1.00000
    130     -22.0651      1.00000
    131     -22.0474      1.00000
    132     -22.0357      1.00000
    133     -22.0180      1.00000
    134     -21.9514      1.00000
    135     -21.9021      1.00000
    136     -21.8925      1.00000
    137     -21.8800      1.00000
    138     -21.7324      1.00000
    139     -21.7065      1.00000
    140     -21.6811      1.00000
    141     -21.5157      1.00000
    142     -21.3255      1.00000
    143     -21.1550      1.00000
    144     -20.8097      1.00000
    145     -20.7541      1.00000
    146     -20.7122      1.00000
    147     -20.6226      1.00000
    148     -20.5889      1.00000
    149     -20.3576      1.00000
    150     -20.2922      1.00000
    151     -19.8959      1.00000
    152     -19.8623      1.00000
    153     -19.8455      1.00000
    154     -19.7275      1.00000
    155     -19.4806      1.00000
    156     -19.2672      1.00000
    157     -19.2219      1.00000
    158     -19.0910      1.00000
    159     -18.9567      1.00000
    160     -18.8426      1.00000
    161     -18.7890      1.00000
    162     -18.7516      1.00000
    163     -18.5463      1.00000
    164     -18.3547      1.00000
    165     -15.0362      1.00000
    166     -14.3129      1.00000
    167     -14.0365      1.00000
    168     -13.7735      1.00000
    169     -13.2996      1.00000
    170     -12.7856      1.00000
    171     -12.7493      1.00000
    172     -12.5545      1.00000
    173     -12.3030      1.00000
    174     -12.2032      1.00000
    175     -12.0512      1.00000
    176     -11.8801      1.00000
    177     -11.5820      1.00000
    178     -11.5759      1.00000
    179     -11.4243      1.00000
    180     -11.2455      1.00000
    181     -10.9365      1.00000
    182     -10.7607      1.00000
    183     -10.6347      1.00000
    184     -10.5589      1.00000
    185     -10.4038      1.00000
    186     -10.3854      1.00000
    187     -10.2527      1.00000
    188     -10.1589      1.00000
    189     -10.0510      1.00000
    190     -10.0189      1.00000
    191      -9.9184      1.00000
    192      -9.7829      1.00000
    193      -9.7088      1.00000
    194      -9.6140      1.00000
    195      -9.4920      1.00000
    196      -9.4164      1.00000
    197      -9.3036      1.00000
    198      -9.2499      1.00000
    199      -9.2059      1.00000
    200      -9.0663      1.00000
    201      -8.9904      1.00000
    202      -8.9367      1.00000
    203      -8.9286      1.00000
    204      -8.8665      1.00000
    205      -8.8353      1.00000
    206      -8.8002      1.00000
    207      -8.7792      1.00000
    208      -8.7490      1.00000
    209      -8.6339      1.00000
    210      -8.5753      1.00000
    211      -8.5219      1.00000
    212      -8.4693      1.00000
    213      -8.4581      1.00000
    214      -8.3454      1.00000
    215      -8.2691      1.00000
    216      -8.2010      1.00000
    217      -8.0516      1.00000
    218      -8.0212      1.00000
    219      -7.9345      1.00000
    220      -7.8461      1.00000
    221      -7.7938      1.00000
    222      -7.6906      1.00000
    223      -7.6502      1.00000
    224      -7.6057      1.00000
    225      -7.5937      1.00000
    226      -7.5388      1.00000
    227      -7.4808      1.00000
    228      -7.4703      1.00000
    229      -7.4246      1.00000
    230      -7.3658      1.00000
    231      -7.3376      1.00000
    232      -7.2823      1.00000
    233      -7.2671      1.00000
    234      -7.2292      1.00000
    235      -7.0744      1.00000
    236      -7.0160      1.00000
    237      -6.9312      1.00000
    238      -6.8183      1.00000
    239      -6.7937      1.00000
    240      -6.7695      1.00000
    241      -6.6877      1.00000
    242      -6.6083      1.00000
    243      -6.5735      1.00000
    244      -6.5447      1.00000
    245      -6.4888      1.00000
    246      -6.4611      1.00000
    247      -6.4051      1.00000
    248      -6.3548      1.00000
    249      -6.3273      1.00000
    250      -6.3185      1.00000
    251      -6.2318      1.00000
    252      -6.1834      1.00000
    253      -6.1697      1.00000
    254      -6.1408      1.00000
    255      -6.0879      1.00000
    256      -6.0785      1.00000
    257      -6.0307      1.00000
    258      -6.0089      1.00000
    259      -5.9725      1.00000
    260      -5.9531      1.00000
    261      -5.9291      1.00000
    262      -5.9140      1.00000
    263      -5.8735      1.00000
    264      -5.8552      1.00000
    265      -5.8155      1.00000
    266      -5.7975      1.00000
    267      -5.7677      1.00000
    268      -5.7514      1.00000
    269      -5.7214      1.00000
    270      -5.7129      1.00000
    271      -5.6809      1.00000
    272      -5.6412      1.00000
    273      -5.6158      1.00000
    274      -5.5992      1.00000
    275      -5.5535      1.00000
    276      -5.5403      1.00000
    277      -5.5114      1.00000
    278      -5.4966      1.00000
    279      -5.4954      1.00000
    280      -5.4408      1.00000
    281      -5.4172      1.00000
    282      -5.3958      1.00000
    283      -5.3897      1.00000
    284      -5.3545      1.00000
    285      -5.3302      1.00000
    286      -5.3249      1.00000
    287      -5.3055      1.00000
    288      -5.2945      1.00000
    289      -5.2862      1.00000
    290      -5.2255      1.00000
    291      -5.2072      1.00000
    292      -5.1819      1.00000
    293      -5.1257      1.00000
    294      -5.0959      1.00000
    295      -5.0819      1.00000
    296      -5.0321      1.00000
    297      -5.0147      1.00000
    298      -4.9479      1.00000
    299      -4.9243      1.00000
    300      -4.8700      1.00000
    301      -4.7987      1.00000
    302      -4.7908      1.00000
    303      -4.7622      1.00000
    304      -4.6907      1.00000
    305      -4.6458      1.00000
    306      -4.6074      1.00000
    307      -4.5679      1.00000
    308      -4.4920      1.00000
    309      -4.4635      1.00000
    310      -4.4498      1.00000
    311      -4.4278      1.00000
    312      -4.3830      1.00000
    313      -4.3468      1.00000
    314      -4.3077      1.00000
    315      -4.2859      1.00000
    316      -4.2678      1.00000
    317      -4.2351      1.00000
    318      -4.2106      1.00000
    319      -4.1867      1.00000
    320      -4.1320      1.00000
    321      -4.0855      1.00000
    322      -4.0598      1.00000
    323      -4.0369      1.00000
    324      -4.0120      1.00000
    325      -3.9788      1.00000
    326      -3.9494      1.00000
    327      -3.9141      1.00000
    328      -3.8862      1.00000
    329      -3.8775      1.00000
    330      -3.8335      1.00000
    331      -3.8254      1.00000
    332      -3.7816      1.00000
    333      -3.7661      1.00000
    334      -3.7546      1.00000
    335      -3.7081      1.00000
    336      -3.6864      1.00000
    337      -3.6527      1.00000
    338      -3.6358      1.00000
    339      -3.6095      1.00000
    340      -3.6017      1.00000
    341      -3.5470      1.00000
    342      -3.5099      1.00000
    343      -3.4542      1.00000
    344      -3.4354      1.00000
    345      -3.3712      1.00000
    346      -3.3252      1.00000
    347      -3.2705      1.00000
    348      -3.2232      1.00000
    349      -3.1884      1.00000
    350      -3.1436      1.00000
    351      -3.1239      1.00000
    352      -3.0573      1.00000
    353      -3.0251      1.00000
    354      -2.9722      1.00000
    355      -2.8874      1.00000
    356      -2.8575      1.00000
    357      -2.8329      1.00000
    358      -2.7486      1.00000
    359      -2.7450      1.00000
    360      -2.7277      1.00000
    361      -2.6762      1.00000
    362      -2.6329      1.00000
    363      -2.5395      1.00000
    364      -2.4718      1.00000
    365      -2.4558      1.00000
    366      -2.4122      1.00000
    367      -2.3646      1.00000
    368      -2.2975      1.00000
    369      -2.2709      1.00000
    370      -2.1389      1.00000
    371      -2.0846      1.00000
    372      -1.8474      1.00000
    373      -1.7604      1.00000
    374      -1.7331      1.00000
    375      -1.5979      1.00000
    376      -1.5451      1.00000
    377      -1.4707      1.00000
    378      -1.4197      1.00000
    379      -1.2546      1.00000
    380      -0.9876      1.00000
    381      -0.3082      1.00000
    382      -0.2874      1.00000
    383      -0.2634      1.00000
    384      -0.2378      1.00000
    385      -0.2254      1.00000
    386      -0.0750      1.00000
    387       3.2268      0.00000
    388       3.8911      0.00000
    389       4.0393      0.00000
    390       4.1912      0.00000
    391       4.4257      0.00000
    392       4.5997      0.00000
    393       4.7341      0.00000
    394       4.9583      0.00000
    395       4.9998      0.00000
    396       5.0236      0.00000
    397       5.0637      0.00000
    398       5.1169      0.00000
    399       5.3027      0.00000
    400       5.3443      0.00000
    401       5.5025      0.00000
    402       5.5852      0.00000
    403       5.5973      0.00000
    404       5.6357      0.00000
    405       5.7310      0.00000
    406       5.7596      0.00000
    407       5.7972      0.00000
    408       5.8646      0.00000
    409       5.9679      0.00000
    410       6.0269      0.00000
    411       6.0523      0.00000
    412       6.0894      0.00000
    413       6.1078      0.00000
    414       6.1810      0.00000
    415       6.1978      0.00000
    416       6.2709      0.00000
    417       6.2896      0.00000
    418       6.3460      0.00000
    419       6.3803      0.00000
    420       6.4011      0.00000
    421       6.4765      0.00000
    422       6.5212      0.00000
    423       6.5529      0.00000
    424       6.6047      0.00000
    425       6.6360      0.00000
    426       6.6945      0.00000
    427       6.7473      0.00000
    428       6.8176      0.00000
    429       6.8446      0.00000
    430       6.8874      0.00000
    431       6.9842      0.00000
    432       6.9902      0.00000
    433       7.0257      0.00000
    434       7.0524      0.00000
    435       7.0784      0.00000
    436       7.1224      0.00000
    437       7.1669      0.00000
    438       7.2277      0.00000
    439       7.2703      0.00000
    440       7.2962      0.00000
    441       7.3352      0.00000
    442       7.3416      0.00000
    443       7.3884      0.00000
    444       7.3999      0.00000
    445       7.4328      0.00000
    446       7.4847      0.00000
    447       7.5286      0.00000
    448       7.5403      0.00000
    449       7.5616      0.00000
    450       7.5979      0.00000
    451       7.6170      0.00000
    452       7.6443      0.00000
    453       7.6609      0.00000
    454       7.7113      0.00000
    455       7.7267      0.00000
    456       7.7632      0.00000
    457       7.8315      0.00000
    458       7.8371      0.00000
    459       7.8494      0.00000
    460       7.8686      0.00000
    461       7.9084      0.00000
    462       7.9110      0.00000
    463       7.9274      0.00000
    464       7.9981      0.00000
    465       8.0496      0.00000
    466       8.0845      0.00000
    467       8.1019      0.00000
    468       8.1098      0.00000
    469       8.1675      0.00000
    470       8.2011      0.00000
    471       8.2294      0.00000
    472       8.2429      0.00000
    473       8.2750      0.00000
    474       8.3239      0.00000
    475       8.3567      0.00000
    476       8.3592      0.00000
    477       8.4058      0.00000
    478       8.4221      0.00000
    479       8.4499      0.00000
    480       8.4798      0.00000
    481       8.5175      0.00000
    482       8.5350      0.00000
    483       8.5672      0.00000
    484       8.6012      0.00000
    485       8.6518      0.00000
    486       8.6677      0.00000
    487       8.6911      0.00000
    488       8.7440      0.00000
    489       8.7817      0.00000
    490       8.8037      0.00000
    491       8.8332      0.00000
    492       8.8400      0.00000
    493       8.9061      0.00000
    494       8.9457      0.00000
    495       8.9605      0.00000
    496       8.9727      0.00000
    497       9.0260      0.00000
    498       9.0481      0.00000
    499       9.1022      0.00000
    500       9.1440      0.00000
    501       9.1559      0.00000
    502       9.1783      0.00000
    503       9.2006      0.00000
    504       9.2592      0.00000
    505       9.2823      0.00000
    506       9.3271      0.00000
    507       9.3640      0.00000
    508       9.3959      0.00000
    509       9.4382      0.00000
    510       9.4686      0.00000
    511       9.5431      0.00000
    512       9.5728      0.00000
    513       9.5863      0.00000
    514       9.6205      0.00000
    515       9.6429      0.00000
    516       9.6730      0.00000
    517       9.7085      0.00000
    518       9.7672      0.00000
    519       9.7955      0.00000
    520       9.8556      0.00000
 Fermi energy:         0.3938685051

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1150      1.00000
      2    -141.1042      1.00000
      3    -140.7283      1.00000
      4    -137.9518      1.00000
      5    -137.6839      1.00000
      6    -136.6075      1.00000
      7    -136.5440      1.00000
      8    -136.1828      1.00000
      9    -113.6085      1.00000
     10    -107.0698      1.00000
     11    -106.5567      1.00000
     12    -106.2807      1.00000
     13    -106.2572      1.00000
     14    -106.2403      1.00000
     15    -106.1640      1.00000
     16    -106.0707      1.00000
     17    -106.0419      1.00000
     18    -105.9577      1.00000
     19    -105.6669      1.00000
     20    -105.1088      1.00000
     21    -104.7640      1.00000
     22    -104.7298      1.00000
     23    -104.4825      1.00000
     24     -95.3580      1.00000
     25     -95.3544      1.00000
     26     -95.3360      1.00000
     27     -95.3239      1.00000
     28     -95.3100      1.00000
     29     -95.2958      1.00000
     30     -94.9767      1.00000
     31     -94.9450      1.00000
     32     -94.9244      1.00000
     33     -92.2458      1.00000
     34     -92.1350      1.00000
     35     -92.1206      1.00000
     36     -91.9815      1.00000
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--------------------------------------------------------------------------------------------------------


 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
-80.079  15.951 -16.271   0.021  -0.001   0.017   0.019  -0.002
 15.951   3.731  -6.565  -0.006   0.003  -0.003  -0.006   0.004
-16.271  -6.565  15.471   0.009  -0.004   0.004   0.001   0.002
  0.021  -0.006   0.009 -72.945   0.018   0.032 -63.605   0.015
 -0.001   0.003  -0.004   0.018 -72.947  -0.029   0.015 -63.608
  0.017  -0.003   0.004   0.032  -0.029 -72.933   0.027  -0.024
  0.019  -0.006   0.001 -63.605   0.015   0.027 -55.515   0.012
 -0.002   0.004   0.002   0.015 -63.608  -0.024   0.012 -55.518
  0.015  -0.002   0.004   0.027  -0.024 -63.596   0.022  -0.020
  0.029   0.005  -0.038   8.819   0.014   0.021   5.215   0.013
 -0.018  -0.007   0.038   0.014   8.823  -0.019   0.013   5.219
  0.008  -0.002   0.006   0.021  -0.019   8.835   0.017  -0.015
  0.035  -0.009   0.020   0.012   0.000   0.021   0.011   0.000
  0.019  -0.006   0.010  -0.007   0.022   0.000  -0.006   0.019
 -0.005   0.001  -0.003  -0.013  -0.007  -0.007  -0.011  -0.006
 -0.032   0.008  -0.020   0.000   0.012  -0.007   0.000   0.010
  0.006  -0.004   0.009  -0.023  -0.000   0.012  -0.020   0.000
 -0.031   0.009  -0.010  -0.007   0.001  -0.019  -0.006   0.000
 -0.020   0.004  -0.002   0.007  -0.021   0.001   0.008  -0.020
  0.004  -0.001   0.003   0.010   0.008   0.005   0.010   0.010
  0.027  -0.008   0.012   0.001  -0.009   0.010   0.000  -0.008
 -0.007   0.003  -0.003   0.020   0.002  -0.011   0.019   0.001
  0.027  -0.006   0.007   0.001  -0.001   0.018  -0.000  -0.001
  0.021   0.000   0.001  -0.010   0.021  -0.001  -0.009   0.019
 -0.003   0.002  -0.001  -0.009  -0.013  -0.002  -0.008  -0.012
 -0.023   0.006  -0.007  -0.001   0.006  -0.016  -0.001   0.004
  0.008  -0.001   0.000  -0.018  -0.003   0.009  -0.016  -0.003
 -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001   0.000
  0.001   0.000  -0.002  -0.001   0.001   0.000  -0.001   0.001
 -0.001  -0.000   0.002  -0.001  -0.001  -0.000  -0.001  -0.001
 -0.000  -0.000   0.001  -0.000  -0.000   0.001  -0.000  -0.000
 -0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000
  0.002   0.000  -0.004   0.001  -0.001  -0.000   0.001  -0.001
 -0.001  -0.000   0.004  -0.001   0.000  -0.001  -0.001   0.000
  0.001   0.000   0.000   0.001  -0.002  -0.010   0.001  -0.002
 -0.001  -0.001   0.000   0.009  -0.010  -0.007   0.008  -0.008
  0.001   0.002  -0.000   0.002  -0.002   0.002   0.002  -0.001
  0.000   0.001  -0.000   0.005   0.001  -0.006   0.004   0.001
  0.000   0.000  -0.000   0.002   0.010   0.003   0.002   0.008
 -0.002  -0.003   0.001   0.002   0.001   0.007   0.001   0.001
  0.002   0.003  -0.001   0.011  -0.001  -0.000   0.009  -0.001
 pseudopotential strength for first ion, spin component:           2
-80.026  15.954 -16.308   0.016   0.003   0.015   0.014   0.003
 15.954   3.761  -6.468  -0.004   0.001  -0.001  -0.004   0.001
-16.308  -6.468  15.989  -0.005   0.007   0.001  -0.004   0.006
  0.016  -0.004  -0.005 -72.984   0.002   0.006 -63.645   0.003
  0.003   0.001   0.007   0.002 -72.993  -0.004   0.003 -63.652
  0.015  -0.001   0.001   0.006  -0.004 -72.990   0.007  -0.006
  0.014  -0.004  -0.004 -63.645   0.003   0.007 -55.549   0.003
  0.003   0.001   0.006   0.003 -63.652  -0.006   0.003 -55.554
  0.013  -0.001   0.002   0.007  -0.006 -63.648   0.008  -0.006
  0.015   0.003   0.001   8.734  -0.006  -0.022   5.157  -0.006
 -0.006  -0.005   0.004  -0.006   8.728   0.024  -0.006   5.152
  0.004  -0.004   0.008  -0.022   0.024   8.711  -0.024   0.026
  0.007   0.011  -0.017   0.013   0.001   0.021   0.012   0.001
  0.002   0.003  -0.006  -0.007   0.018   0.001  -0.006   0.017
 -0.004  -0.002   0.003  -0.013  -0.005  -0.007  -0.012  -0.005
 -0.005  -0.012   0.018   0.001   0.011  -0.002   0.001   0.010
 -0.003   0.005  -0.008  -0.020   0.002   0.009  -0.018   0.002
  0.010  -0.005  -0.017  -0.008  -0.001  -0.016  -0.006  -0.001
  0.002  -0.001  -0.002   0.005  -0.015  -0.001   0.005  -0.013
 -0.000   0.001   0.003   0.009   0.005   0.005   0.009   0.005
 -0.013   0.006   0.019  -0.001  -0.006   0.004  -0.001  -0.005
  0.009  -0.003  -0.008   0.015  -0.001  -0.007   0.014  -0.001
 -0.031  -0.015   0.010   0.001   0.000   0.004  -0.001   0.000
 -0.007  -0.003   0.001   0.001   0.003   0.000   0.001   0.003
  0.004   0.003  -0.002  -0.002   0.001  -0.001  -0.001   0.000
  0.034   0.016  -0.010   0.000   0.000   0.001   0.000  -0.001
 -0.016  -0.006   0.004  -0.002  -0.000   0.002  -0.001  -0.001
 -0.000  -0.000   0.001   0.004  -0.001   0.010   0.003  -0.000
  0.000   0.000  -0.000  -0.007   0.007   0.001  -0.006   0.006
 -0.001  -0.000   0.002  -0.001   0.003  -0.003  -0.001   0.003
 -0.000  -0.000   0.000  -0.001  -0.002   0.006  -0.001  -0.002
  0.000   0.000  -0.000  -0.003  -0.009  -0.002  -0.002  -0.007
  0.001   0.000  -0.002  -0.003   0.003  -0.008  -0.002   0.002
 -0.001  -0.000   0.003  -0.008  -0.001   0.002  -0.007  -0.000
  0.000   0.001  -0.000  -0.007   0.002  -0.021  -0.007   0.002
 -0.001  -0.000  -0.000   0.013  -0.013  -0.001   0.014  -0.014
  0.002   0.001   0.001   0.003  -0.007   0.006   0.003  -0.007
  0.000   0.000   0.001   0.002   0.006  -0.012   0.002   0.006
  0.000  -0.000   0.000   0.006   0.018   0.004   0.006   0.019
 -0.003  -0.001  -0.001   0.007  -0.005   0.017   0.007  -0.006
  0.003   0.002   0.001   0.017   0.002  -0.003   0.018   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.009   1.010  -0.001  -0.132   0.112   0.004   0.141  -0.120  -0.004  -0.004   0.003   0.000  -0.052  -0.007   0.013   0.055
  0.005  -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
  0.001  -0.132   0.000   1.979  -0.015   0.002  -0.001   0.016  -0.002   0.001  -0.000  -0.000   0.037   0.017   0.001   0.006
 -0.001   0.112  -0.000  -0.015   1.993  -0.014   0.016  -0.017   0.014  -0.000   0.001  -0.000   0.004  -0.032   0.033   0.016
 -0.000   0.004   0.000   0.002  -0.014   1.981  -0.002   0.014  -0.004  -0.000  -0.000   0.001  -0.022   0.005  -0.009   0.051
 -0.001   0.141  -0.000  -0.001   0.016  -0.002   0.031  -0.017   0.002  -0.001   0.000  -0.000  -0.040  -0.019  -0.001  -0.006
  0.001  -0.120   0.000   0.016  -0.017   0.014  -0.017   0.049  -0.015   0.000  -0.001   0.000  -0.004   0.034  -0.036  -0.018
  0.000  -0.004  -0.000  -0.002   0.014  -0.004   0.002  -0.015   0.034  -0.000   0.000  -0.001   0.023  -0.005   0.010  -0.055
  0.000  -0.004   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.001   0.000  -0.000   0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001
 -0.000  -0.052  -0.000   0.037   0.004  -0.022  -0.040  -0.004   0.023   0.001   0.000  -0.000   1.996  -0.002  -0.001   0.004
  0.000  -0.007  -0.000   0.017  -0.032   0.005  -0.019   0.034  -0.005   0.000  -0.000   0.000  -0.002   2.001   0.003   0.004
  0.000   0.013   0.000   0.001   0.033  -0.009  -0.001  -0.036   0.010  -0.000   0.001  -0.000  -0.001   0.003   2.000  -0.004
  0.000   0.055   0.000   0.006   0.016   0.051  -0.006  -0.018  -0.055   0.000   0.000   0.001   0.004   0.004  -0.004   1.999
  0.000  -0.015  -0.000   0.014   0.016  -0.002  -0.015  -0.017   0.002  -0.000   0.001  -0.000  -0.003  -0.003  -0.001   0.001
  0.000  -0.002  -0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.004   0.000   0.001   0.000
  0.000  -0.002   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.005  -0.001  -0.001
  0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.001  -0.004   0.001
  0.000   0.001  -0.000  -0.001   0.002  -0.001   0.001  -0.002   0.001  -0.000   0.000  -0.000   0.000  -0.001   0.001  -0.005
  0.000  -0.001   0.000   0.000  -0.001   0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000   0.000   0.001   0.000   0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001  -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  -0.001   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  -0.001
 -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  -0.002  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.001
 -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.002  -0.001
 -0.000  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.001
  0.000   0.001  -0.000   0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -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  -0.001
 -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  -0.001  -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  -0.001   0.000  -0.000  -0.000
 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   0.971  -0.001  -0.130   0.111  -0.015   0.141  -0.120   0.017  -0.004   0.003  -0.000   0.073   0.029  -0.011  -0.073
 -0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000   0.001
  0.000  -0.130   0.000   0.014  -0.016  -0.003  -0.018   0.017   0.001   0.000  -0.001  -0.000   0.001   0.017   0.010   0.005
 -0.000   0.111  -0.000  -0.016   0.012   0.001   0.017  -0.017   0.002  -0.001  -0.000   0.000   0.005  -0.029   0.020  -0.009
 -0.000  -0.015   0.000  -0.003   0.001  -0.004   0.001   0.002  -0.001  -0.000   0.000  -0.001  -0.022   0.001   0.002   0.029
 -0.000   0.141  -0.000  -0.018   0.017   0.001   0.023  -0.017   0.002  -0.001   0.000  -0.000  -0.001  -0.018  -0.011  -0.006
  0.000  -0.120   0.000   0.017  -0.017   0.002  -0.017   0.022  -0.004   0.000  -0.001   0.000  -0.006   0.031  -0.022   0.010
  0.000   0.017  -0.000   0.001   0.002  -0.001   0.002  -0.004   0.007  -0.000   0.000  -0.000   0.024  -0.002  -0.002  -0.031
 -0.000  -0.004   0.000   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001   0.000   0.000
  0.000   0.003  -0.000  -0.001  -0.000   0.000   0.000  -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  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.001
  0.000   0.073  -0.001   0.001   0.005  -0.022  -0.001  -0.006   0.024   0.000   0.000  -0.001  -0.004   0.001  -0.001  -0.004
  0.000   0.029  -0.000   0.017  -0.029   0.001  -0.018   0.031  -0.002   0.001  -0.001   0.000   0.001  -0.008   0.001  -0.001
 -0.000  -0.011   0.000   0.010   0.020   0.002  -0.011  -0.022  -0.002   0.000   0.001   0.000  -0.001   0.001  -0.008   0.000
 -0.000  -0.073   0.001   0.005  -0.009   0.029  -0.006   0.010  -0.031   0.000  -0.000   0.001  -0.004  -0.001   0.000  -0.003
  0.000   0.035  -0.000   0.024   0.008  -0.012  -0.027  -0.008   0.013   0.001   0.000  -0.000   0.001  -0.000  -0.001  -0.002
  0.000  -0.003   0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.012  -0.001  -0.001   0.001
  0.000  -0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.012  -0.000   0.001
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.012  -0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.001  -0.000   0.012
  0.000  -0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
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 -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000   0.000   0.002
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 -0.000   0.000  -0.000  -0.000  -0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.002
 -0.000  -0.001   0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002  -0.000   0.001
  0.000   0.001  -0.000  -0.002   0.000   0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
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 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   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 ----------------------------------------


    FORLOC:  cpu time      0.0044: real time      0.0044
    FORNL :  cpu time      0.3225: real time      0.3233
    STRESS:  cpu time      3.1265: real time      3.1339
    FORCOR:  cpu time      0.4087: real time      0.4097
    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  1016.59524  1016.59524  1016.59524
  Ewald    -134.31390 -1774.67012 -4993.60157  -962.92130  -594.60973 -2338.03484
  Hartree 22769.10270 21417.62236 18658.80755  -973.53507  -526.61592 -2293.65631
  E(xc)   -4579.30905 -4579.32390 -4578.04638    -0.50539     0.35480    -0.32959
  Local  -38036.33136-35043.78551-29077.00481  1942.37240  1117.25978  4632.56682
  n-local   443.13922   430.26717   416.36438     7.51023    -3.88907     3.05361
  augment  3752.09252  3752.49889  3755.16903    -1.21954     0.78740    -0.82414
  Kinetic 14768.98818 14780.81138 14801.54281   -11.77557     6.73378    -2.75440
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03645     0.01551    -0.17375    -0.07425     0.02104     0.02115
  in kB      -0.02594     0.01103    -0.12363    -0.05283     0.01497     0.01505
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2251.67
      direct lattice vectors                 reciprocal lattice vectors
    13.720608156  0.213797946  0.078336855     0.072241984  0.041181040 -0.000107012
    -6.675962600 11.711026496 -0.117171943    -0.001322757  0.084642292  0.000672548
     0.082757794 -0.109081399 13.891008325    -0.000418559  0.000481730  0.071995291

  length of vectors
    13.722497382 13.480739872 13.891683120     0.083155239  0.084655299  0.071998119


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.713E+03 0.270E+03 -.607E+03   0.713E+03 -.265E+03 0.603E+03   -.288E+00 -.518E+01 0.384E+01
   -.578E+02 0.265E+03 0.249E+03   0.512E+02 -.264E+03 -.246E+03   0.664E+01 -.141E+01 -.214E+01
   -.510E+02 -.258E+03 -.171E+03   0.505E+02 0.269E+03 0.173E+03   0.523E+00 -.112E+02 -.200E+01
   -.176E+03 -.275E+03 0.216E+03   0.176E+03 0.278E+03 -.215E+03   -.226E+00 -.319E+01 -.707E+00
   0.260E+03 0.183E+03 -.760E+01   -.257E+03 -.186E+03 0.278E+01   -.313E+01 0.251E+01 0.481E+01
   -.322E+02 -.264E+03 -.222E+03   0.301E+02 0.263E+03 0.225E+03   0.205E+01 0.380E+00 -.216E+01
   -.262E+03 -.153E+03 0.239E+03   0.265E+03 0.155E+03 -.240E+03   -.222E+01 -.118E+01 0.140E+01
   -.231E+02 0.372E+03 0.292E+03   0.132E+02 -.364E+03 -.283E+03   0.992E+01 -.806E+01 -.822E+01
   0.115E+02 0.314E+03 0.195E+03   -.102E+02 -.313E+03 -.193E+03   -.132E+01 -.177E+01 -.177E+01
   -.136E+03 -.141E+03 0.105E+03   0.135E+03 0.135E+03 -.108E+03   0.735E+00 0.641E+01 0.296E+01
   0.397E+02 0.243E+03 0.128E+03   -.269E+02 -.244E+03 -.129E+03   -.128E+02 0.133E+01 0.102E+01
   -.232E+03 -.818E+02 -.258E+03   0.239E+03 0.738E+02 0.256E+03   -.650E+01 0.799E+01 0.260E+01
   0.448E+01 -.267E+03 -.175E+03   -.103E+02 0.264E+03 0.176E+03   0.582E+01 0.324E+01 -.291E+00
   0.239E+03 -.244E+02 0.276E+03   -.240E+03 0.266E+02 -.268E+03   0.936E+00 -.228E+01 -.854E+01
   -.260E+03 -.135E+03 0.189E+03   0.259E+03 0.135E+03 -.197E+03   0.120E+01 0.179E+00 0.741E+01
   0.354E+02 0.263E+03 0.309E+03   -.312E+02 -.269E+03 -.310E+03   -.426E+01 0.553E+01 0.599E+00
   -.508E+02 0.131E+02 -.272E+03   0.514E+02 -.156E+02 0.276E+03   -.556E+00 0.250E+01 -.452E+01
   -.303E+03 0.137E+03 -.230E+03   0.302E+03 -.141E+03 0.222E+03   0.755E+00 0.392E+01 0.811E+01
   0.259E+03 -.323E+02 0.317E+03   -.259E+03 0.361E+02 -.305E+03   0.221E+00 -.384E+01 -.125E+02
   0.360E+03 -.141E+03 0.155E+03   -.349E+03 0.139E+03 -.162E+03   -.106E+02 0.205E+01 0.738E+01
   -.293E+02 -.287E+03 -.236E+03   0.184E+02 0.289E+03 0.238E+03   0.108E+02 -.205E+01 -.214E+01
   0.185E+03 0.163E+03 -.166E+03   -.186E+03 -.156E+03 0.170E+03   0.166E+01 -.723E+01 -.457E+01
   0.160E+02 -.307E+03 -.306E+03   -.160E+02 0.304E+03 0.293E+03   0.386E-01 0.257E+01 0.121E+02
   0.135E+03 0.527E+02 -.926E+02   -.137E+03 -.516E+02 0.979E+02   0.260E+01 -.112E+01 -.551E+01
   0.886E+02 0.104E+03 -.635E+02   -.854E+02 -.108E+03 0.603E+02   -.333E+01 0.419E+01 0.347E+01
   -.416E+02 -.153E+03 -.669E+02   0.467E+02 0.155E+03 0.630E+02   -.527E+01 -.285E+01 0.407E+01
   0.770E+02 -.132E+03 0.114E+03   -.810E+02 0.134E+03 -.110E+03   0.411E+01 -.303E+01 -.386E+01
   0.986E+02 -.885E+02 0.113E+03   -.985E+02 0.888E+02 -.119E+03   -.139E-01 -.414E+00 0.587E+01
   -.516E+02 0.276E+02 -.131E+03   0.522E+02 -.264E+02 0.137E+03   -.721E+00 -.120E+01 -.656E+01
   -.939E+02 0.137E+03 -.100E+03   0.899E+02 -.135E+03 0.953E+02   0.415E+01 -.161E+01 0.538E+01
   -.678E+02 0.893E+02 -.120E+03   0.672E+02 -.899E+02 0.118E+03   0.612E+00 0.611E+00 0.173E+01
   0.761E+02 0.102E+03 0.133E+03   -.765E+02 -.101E+03 -.127E+03   0.389E+00 -.334E+00 -.547E+01
   -.112E+03 -.626E+02 0.102E+03   0.108E+03 0.669E+02 -.100E+03   0.350E+01 -.446E+01 -.224E+01
   -.775E+02 -.892E+01 0.544E+02   0.786E+02 0.599E+01 -.538E+02   -.121E+01 0.309E+01 -.686E+00
   0.137E+03 -.157E+01 -.101E+03   -.132E+03 -.363E+01 0.996E+02   -.577E+01 0.543E+01 0.155E+01
   0.510E+02 -.750E+02 0.889E+02   -.497E+02 0.746E+02 -.952E+02   -.143E+01 0.390E+00 0.669E+01
   0.746E+02 0.972E+02 -.611E+02   -.729E+02 -.927E+02 0.630E+02   -.179E+01 -.469E+01 -.196E+01
   -.147E+03 0.222E+03 -.143E+03   0.187E+03 -.220E+03 0.144E+03   -.394E+02 -.213E+01 -.106E+01
   -.220E+03 0.221E+03 -.105E+03   0.239E+03 -.239E+03 0.102E+03   -.188E+02 0.174E+02 0.339E+01
   0.113E+03 -.130E+03 -.331E+03   -.960E+02 0.140E+03 0.357E+03   -.172E+02 -.104E+02 -.266E+02
   -.638E+02 -.244E+03 0.360E+03   0.780E+02 0.249E+03 -.386E+03   -.143E+02 -.473E+01 0.259E+02
   0.240E+03 -.203E+02 0.370E+03   -.250E+03 0.404E+02 -.396E+03   0.981E+01 -.202E+02 0.259E+02
   0.798E+01 -.876E+02 -.291E+03   0.142E+02 0.101E+03 0.316E+03   -.222E+02 -.133E+02 -.244E+02
   -.849E+02 -.114E+03 0.277E+03   0.105E+03 0.944E+02 -.294E+03   -.206E+02 0.197E+02 0.171E+02
   0.725E+02 -.178E+03 -.185E+03   -.429E+02 0.196E+03 0.188E+03   -.297E+02 -.181E+02 -.369E+01
   0.259E+03 -.227E+03 0.151E+03   -.279E+03 0.245E+03 -.152E+03   0.204E+02 -.178E+02 0.103E+01
   0.160E+03 -.169E+03 0.919E+02   -.173E+03 0.190E+03 -.872E+02   0.136E+02 -.207E+02 -.470E+01
   -.207E+03 -.974E+02 -.972E+02   0.220E+03 0.808E+02 0.105E+03   -.123E+02 0.167E+02 -.771E+01
   -.662E+02 -.128E+03 0.330E+03   0.895E+02 0.117E+03 -.353E+03   -.234E+02 0.114E+02 0.226E+02
   0.811E+02 0.760E+02 -.342E+03   -.993E+02 -.573E+02 0.364E+03   0.182E+02 -.187E+02 -.226E+02
   -.541E+02 0.132E+03 0.299E+03   0.305E+02 -.147E+03 -.318E+03   0.237E+02 0.146E+02 0.195E+02
   0.805E+02 0.138E+03 -.379E+03   -.993E+02 -.126E+03 0.410E+03   0.189E+02 -.116E+02 -.302E+02
   -.557E+02 0.105E+03 0.163E+03   0.349E+02 -.112E+03 -.170E+03   0.209E+02 0.689E+01 0.689E+01
   0.104E+03 0.125E+03 -.329E+03   -.123E+03 -.112E+03 0.350E+03   0.194E+02 -.129E+02 -.213E+02
   0.122E+03 0.161E+03 0.451E+03   -.127E+03 -.171E+03 -.476E+03   0.475E+01 0.963E+01 0.253E+02
   -.132E+03 -.831E+02 -.199E+03   0.128E+03 0.817E+02 0.219E+03   0.379E+01 0.136E+01 -.200E+02
   -.243E+02 -.138E+03 -.120E+03   0.178E+02 0.140E+03 0.128E+03   0.652E+01 -.228E+01 -.863E+01
   0.347E+03 0.110E+03 0.174E+03   -.370E+03 -.139E+03 -.182E+03   0.233E+02 0.297E+02 0.798E+01
   -.774E+02 0.499E+03 0.250E+02   0.942E+02 -.528E+03 -.171E+02   -.169E+02 0.294E+02 -.794E+01
   -.351E+03 -.218E+03 -.188E+02   0.360E+03 0.231E+03 0.378E+02   -.957E+01 -.134E+02 -.191E+02
   0.325E+03 0.898E+02 0.153E+03   -.349E+03 -.116E+03 -.155E+03   0.237E+02 0.259E+02 0.178E+01
   -.164E+03 0.265E+03 0.223E+02   0.199E+03 -.280E+03 -.201E+02   -.351E+02 0.153E+02 -.213E+01
   0.382E+03 -.143E+03 -.917E+02   -.407E+03 0.132E+03 0.117E+03   0.248E+02 0.106E+02 -.249E+02
   -.557E+02 0.384E+03 -.768E+02   0.775E+02 -.400E+03 0.954E+02   -.218E+02 0.162E+02 -.187E+02
   0.675E+02 -.419E+03 0.807E+02   -.908E+02 0.433E+03 -.104E+03   0.234E+02 -.144E+02 0.238E+02
   -.257E+03 0.138E+03 -.330E+02   0.283E+03 -.129E+03 0.145E+02   -.258E+02 -.897E+01 0.186E+02
   0.181E+03 -.358E+03 -.260E+02   -.214E+03 0.373E+03 0.167E+02   0.332E+02 -.149E+02 0.930E+01
   0.788E+02 -.363E+03 0.311E+02   -.107E+03 0.381E+03 -.455E+02   0.282E+02 -.184E+02 0.145E+02
   -.318E+03 -.323E+03 -.258E+03   0.331E+03 0.341E+03 0.276E+03   -.130E+02 -.181E+02 -.178E+02
   -.377E+03 0.225E+02 -.554E+02   0.404E+03 -.113E+01 0.483E+02   -.269E+02 -.215E+02 0.713E+01
   0.340E+03 0.241E+03 0.538E+01   -.341E+03 -.267E+03 -.891E+01   0.114E+01 0.266E+02 0.353E+01
   0.919E+02 0.196E+03 0.140E+03   -.930E+02 -.201E+03 -.150E+03   0.109E+01 0.504E+01 0.986E+01
   0.305E+02 0.199E+03 0.139E+03   -.513E+02 -.190E+03 -.135E+03   0.208E+02 -.937E+01 -.424E+01
   -.986E+02 -.275E+03 -.262E+03   0.108E+03 0.286E+03 0.271E+03   -.949E+01 -.107E+02 -.967E+01
   -.722E+02 -.312E+03 -.405E+03   0.735E+02 0.327E+03 0.424E+03   -.129E+01 -.153E+02 -.198E+02
   0.221E+03 0.171E+03 -.304E+03   -.251E+03 -.155E+03 0.324E+03   0.303E+02 -.161E+02 -.202E+02
   -.108E+03 0.192E+03 0.392E+03   0.962E+02 -.203E+03 -.423E+03   0.115E+02 0.113E+02 0.313E+02
   -.133E+03 -.283E+03 0.388E+03   0.148E+03 0.286E+03 -.418E+03   -.151E+02 -.257E+01 0.298E+02
   0.978E+02 0.323E+03 -.269E+03   -.110E+03 -.327E+03 0.300E+03   0.119E+02 0.410E+01 -.316E+02
   0.579E+02 0.378E+03 0.262E+03   -.593E+02 -.398E+03 -.273E+03   0.136E+01 0.195E+02 0.111E+02
   0.158E+03 0.885E+02 -.292E+03   -.172E+03 -.971E+02 0.325E+03   0.142E+02 0.851E+01 -.331E+02
   -.886E+02 -.715E+02 0.312E+03   0.107E+03 0.496E+02 -.336E+03   -.183E+02 0.220E+02 0.244E+02
   -.348E+03 -.917E+02 0.452E+03   0.367E+03 0.928E+02 -.477E+03   -.185E+02 -.115E+01 0.248E+02
   -.131E+01 -.205E+03 -.371E+03   0.258E+02 0.210E+03 0.401E+03   -.246E+02 -.481E+01 -.307E+02
   0.872E+02 0.309E+03 0.464E+03   -.938E+02 -.323E+03 -.488E+03   0.658E+01 0.140E+02 0.245E+02
   0.153E+03 -.460E+02 0.327E+03   -.142E+03 0.678E+02 -.345E+03   -.103E+02 -.219E+02 0.176E+02
   -.768E+02 -.566E+02 -.409E+03   0.675E+02 0.367E+02 0.432E+03   0.931E+01 0.200E+02 -.235E+02
   0.275E+03 -.918E+02 0.227E+03   -.275E+03 0.120E+03 -.231E+03   0.769E-01 -.281E+02 0.453E+01
   0.710E+02 0.529E+02 0.309E+03   -.531E+02 -.338E+02 -.323E+03   -.179E+02 -.191E+02 0.149E+02
   -.116E+03 -.306E+02 -.339E+03   0.104E+03 0.106E+02 0.359E+03   0.121E+02 0.201E+02 -.199E+02
   -.251E+03 0.112E+03 -.267E+03   0.251E+03 -.139E+03 0.281E+03   0.424E+00 0.269E+02 -.135E+02
   0.325E+03 -.348E+03 0.122E+03   -.344E+03 0.365E+03 -.131E+03   0.195E+02 -.171E+02 0.900E+01
   0.176E+03 -.382E+03 0.753E+02   -.182E+03 0.403E+03 -.785E+02   0.624E+01 -.214E+02 0.316E+01
   0.507E+02 0.147E+03 -.174E+03   -.406E+02 -.145E+03 0.170E+03   -.101E+02 -.276E+01 0.386E+01
   -.133E+03 -.533E+02 -.202E+03   0.131E+03 0.518E+02 0.197E+03   0.134E+01 0.154E+01 0.405E+01
   0.849E+02 0.148E+03 -.391E+02   -.849E+02 -.139E+03 0.127E+02   0.490E-01 -.905E+01 0.265E+02
   0.293E+03 0.201E+03 -.111E+03   -.315E+03 -.214E+03 0.900E+02   0.219E+02 0.131E+02 0.214E+02
   -.314E+03 -.281E+02 -.764E+02   0.333E+03 0.345E+02 0.513E+02   -.182E+02 -.636E+01 0.251E+02
   -.353E+03 -.323E+02 -.173E+02   0.370E+03 0.459E+02 -.115E+02   -.170E+02 -.137E+02 0.288E+02
   0.116E+03 -.353E+03 -.599E+02   -.123E+03 0.376E+03 0.349E+02   0.648E+01 -.231E+02 0.251E+02
   0.318E+03 0.440E+01 0.422E+02   -.335E+03 -.147E+02 -.144E+02   0.174E+02 0.103E+02 -.278E+02
   0.140E+02 0.167E+03 0.604E+02   -.126E+02 -.173E+03 -.317E+02   -.145E+01 0.633E+01 -.287E+02
   0.346E+03 0.719E+02 0.204E+03   -.365E+03 -.843E+02 -.201E+03   0.189E+02 0.124E+02 -.297E+01
   0.280E+03 0.386E+02 -.894E+00   -.308E+03 -.504E+02 -.247E+01   0.277E+02 0.118E+02 0.338E+01
   -.304E+03 0.357E+03 -.974E+02   0.319E+03 -.376E+03 0.105E+03   -.148E+02 0.190E+02 -.775E+01
   -.160E+03 0.490E+03 -.385E+02   0.165E+03 -.515E+03 0.442E+02   -.498E+01 0.246E+02 -.573E+01
   -.184E+03 -.192E+03 0.739E+02   0.194E+03 0.193E+03 -.481E+02   -.977E+01 -.905E+00 -.259E+02
   -.237E+03 -.233E+03 0.481E+02   0.256E+03 0.248E+03 -.277E+02   -.184E+02 -.150E+02 -.203E+02
   0.446E+02 0.450E+01 -.886E+02   -.545E+02 -.173E+02 0.918E+02   0.993E+01 0.128E+02 -.313E+01
 -----------------------------------------------------------------------------------------------
   -.471E+01 0.682E+00 0.761E+01   0.568E-12 -.394E-12 0.355E-12   0.476E+01 -.635E+00 -.759E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71109      3.93780      9.57219        -0.055198     -0.005013      0.036008
     -1.31565      5.17544      7.50822         0.043151     -0.015055      0.051445
     12.14516      2.97723      1.36334         0.021030     -0.043530      0.006628
      3.16407      7.77918      7.77052        -0.006770     -0.022707     -0.011078
      4.00794      3.91410      6.09776         0.008055     -0.028272     -0.004890
     -1.28918     10.36515     10.58959        -0.009615      0.007991      0.026576
      8.40263      6.70112      3.08222         0.010494      0.009694      0.022374
      8.37958      1.53330      3.09073         0.000662     -0.016672      0.005986
      8.56453      9.04081     12.57456        -0.020445      0.000657      0.007359
     -3.79151     11.41101     12.40040        -0.009292     -0.017253      0.008160
      5.50486      8.83890     12.39495        -0.016494      0.014747      0.029937
      8.52015      9.30977      1.71748         0.013057     -0.016851     -0.026567
      1.61081      2.85984      1.43007         0.014341     -0.095706     -0.058015
     -1.40714      2.56694     12.18542         0.019094      0.001863     -0.028512
      9.86854      4.22665      3.19227        -0.004033      0.008226      0.022118
      5.43541      1.51543      2.87285        -0.001670     -0.028559     -0.023312
      1.56435      5.10532     10.81892        -0.002162     -0.008468      0.002576
      8.61823      1.29463      6.11014         0.000610     -0.010535     -0.020593
     -1.24652     10.48940      7.51169         0.007178      0.007266     -0.008968
      5.46773      6.86838      3.17381        -0.008827     -0.030506      0.011443
      1.71562     10.52179     10.81845        -0.007677     -0.030554     -0.017410
     -2.76582      7.82260     10.55121        -0.007553      0.001762     -0.010580
      8.55268      6.47894      6.24089         0.041943     -0.026451     -0.012525
     -1.46494      5.06736     10.65194        -0.013311      0.000746     -0.002334
      5.57792      1.43522      6.10707        -0.025849      0.013413      0.018087
      5.58397      6.59052      6.33014        -0.025792      0.022920      0.030718
     -2.85168      7.75511      7.37526        -0.036829     -0.002137     -0.035656
      3.81022      4.15149      3.02091         0.010527     -0.016059      0.007630
      3.09882      7.75710     10.94718        -0.019857      0.016127      0.021547
     10.17733      4.03118      6.31415         0.001434      0.008163     -0.007333
      2.98419      0.15125      1.74739        -0.020261     -0.005616     -0.037921
      1.65012      5.23404      7.56614        -0.044914      0.006736     -0.026904
      1.87126     10.41096      7.60200        -0.028713      0.020671     -0.007833
      1.83084      2.52519     12.22970        -0.022637      0.027645     -0.023067
      5.29665      9.37461      1.56443         0.003597     -0.001319     -0.026373
      4.18674     11.67619     12.10930        -0.012348     -0.005911      0.024027
     10.78934      0.35171      1.36281        -0.000078     -0.000875     -0.020501
     12.02711      1.21780      1.35866        -0.005745      0.018306      0.002581
     -1.31063      8.73506     10.43687        -0.001637     -0.011721     -0.002953
     -0.09009      5.27412     11.28339         0.022041      0.008249      0.008562
     -1.83312      6.58642      6.93218        -0.007570      0.025897     -0.003657
      2.10314      6.66202      7.15590         0.039356      0.008457     -0.000868
      6.96926      1.69822      6.67234        -0.007338     -0.004535      0.007809
      4.98371     10.43504     11.82136         0.015654     -0.015301     -0.013319
      6.73425      9.76674      1.68130        -0.012831      0.001139      0.013906
     -5.21545     10.45423     12.44921        -0.002572     -0.008687     -0.003150
      8.55502      3.09740      3.29062         0.015542      0.022508     -0.007922
      5.08136      5.10331      6.35235        -0.015896      0.032509      0.017399
      4.78551      3.13014      2.47456         0.006766      0.005850      0.001391
      2.33110      8.96926     11.39910         0.000063      0.029443     -0.002199
      0.46312     10.10585      7.13628         0.002705      0.008785     -0.016342
      9.27153      5.04807      7.01285        -0.013133      0.004788      0.008788
      0.31296      2.41418     12.06362         0.020352      0.018132      0.012310
      2.10699      1.35824      2.12870         0.014601     -0.013464      0.010080
      6.92461      6.53016      2.40410        -0.001085      0.003087     -0.008252
     11.19680      3.38923      2.53134         0.008554      0.011549      0.010081
     -2.46998     10.83035     11.53148         0.003851      0.001735     -0.019564
     -1.95890      3.65788     10.91031        -0.003413     -0.008527      0.017583
     -2.13982      3.89167      6.99659        -0.008323     -0.006997      0.000424
      4.64104      7.36092      7.30525         0.043134      0.012705      0.000480
      5.01852      0.09390      6.51523        -0.002463      0.020521     -0.005614
      4.52997      7.74859     11.40559        -0.014866     -0.008845     -0.017120
      4.78939      8.39055      2.59969        -0.013873      0.010179      0.003987
      4.29433      0.26551      2.54323         0.029980      0.016463      0.006958
     -4.08604      7.59814      6.50480         0.023677      0.005836      0.012290
      2.33015      3.65740     11.29638        -0.006996     -0.010039      0.020362
      2.45585      4.09746      2.36553         0.015460      0.024140      0.024533
      2.85038     11.71639     11.41566         0.015332      0.015101     -0.015442
      8.79202      8.25657      3.03867        -0.002711     -0.012726      0.009486
      2.47062     11.64190      6.97153         0.006194      0.001217     -0.003714
      2.59893      4.22636      6.90061         0.006149     -0.033869      0.000981
     -4.13273      8.27630     11.39262         0.006210      0.000893     -0.009304
      9.59018      0.93047      2.04134         0.012769     -0.009010     -0.018488
     -0.05584      3.06848      1.56990         0.012418      0.001810      0.000284
      0.12845     10.83768     11.20965        -0.010897      0.008863      0.015489
     -2.42967      6.13023     11.04559         0.003132     -0.006126      0.010932
      0.25436      5.00323      6.95829        -0.005569      0.004259      0.008969
      2.77364      9.18851      7.11305        -0.002349     -0.022103     -0.012354
      4.59965      2.54747      6.72043         0.027873      0.003363     -0.009852
      7.10348      8.44441     12.20979         0.017638     -0.009103     -0.011505
      4.42605     10.70280      1.93418        -0.001594     -0.018235      0.011310
      2.50936      1.26591     11.78166        -0.012197      0.000057      0.000878
      9.50516      5.72110      2.45690         0.001112     -0.008602     -0.007503
      6.93512      6.66757      6.97391        -0.043573     -0.001268      0.013386
      7.01837      1.16290      2.34447         0.001938      0.012363     -0.002711
     -2.13989      9.04664      7.04602         0.002915      0.005354      0.008414
      2.40842      6.48845     11.38031         0.002342      0.005041      0.006499
      4.31696      5.56919      2.99236         0.027180      0.032027      0.014861
     11.65354      1.19929     11.93553         0.012006      0.014121     -0.012582
     -4.41405     10.60388      2.04773         0.017793      0.026650      0.003955
      9.68658      2.61571      6.53598         0.002088      0.003832     -0.007512
     11.74879      3.27282     13.78696        -0.019176      0.013796     -0.007528
     -1.43366     11.00867      9.09737         0.009509      0.010381     -0.009373
     -1.20120      5.17086      9.09707        -0.000579      0.009193     -0.041741
      3.09376      7.74133      9.36051        -0.008509      0.002542     -0.035059
      5.53095      1.67081      4.62739         0.001756     -0.001483      0.024568
      4.83715      8.97050      0.17621         0.009322      0.000759     -0.015775
      3.31978      0.20809      0.26775        -0.006757     -0.004311      0.010086
     10.46593      4.40740      4.89593        -0.004099      0.008518     -0.024166
      5.40939      7.15297      4.95512         0.011849      0.013064     -0.014130
     -3.19072      7.52796      8.81847         0.009743     -0.002649      0.025364
      1.64479      5.08600      9.04496        -0.002592      0.003153      0.014923
      3.56973      3.80228      4.56396        -0.004534     -0.019386      0.018233
      3.76885     11.62459     13.67018        -0.000987      0.003283      0.009159
     -4.81197      8.48604      0.09725        -0.016101     -0.000604     -0.002074
      8.61574      0.76616      4.48673        -0.001170      0.010834     -0.016883
      2.03458     10.43822      9.09583        -0.019106     -0.002619      0.021354
      2.19482      2.92758     13.65544         0.011232     -0.004416      0.044632
      8.18052      6.21510      4.63065        -0.004838      0.003297      0.003117
 -----------------------------------------------------------------------------------
    total drift:                                0.052140      0.047524      0.015722


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.75839314 eV

  energy  without entropy=    -1002.75839314  energy(sigma->0) =    -1002.75839314
 
 d Force = 0.2129266E-02[ 0.625E-03, 0.363E-02]  d Energy = 0.2460318E-02-0.331E-03
 d Force = 0.1127272E+00[ 0.102E+00, 0.123E+00]  d Ewald  =-0.5757173E-01 0.170E+00


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


    POTLOK:  cpu time      2.3062: real time      2.3118


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


 stress matrix after NEB project (eV)
     -0.03645     -0.07303      0.02115
     -0.07425      0.01551      0.01923
      0.02248      0.02104     -0.17375
  FORCES: max atom, RMS     0.112832    0.030440
  FORCE total and by dimension    0.317798    0.095706
  Stress total and by dimension    0.210640    0.173749
 Conjugate gradient step on ions:
 trial-energy change:   -0.002460  1 .order   -0.002159   -0.003685   -0.000633
  (g-gl).g = 0.949E-02      g.g   = 0.919E-02  gl.gl    = 0.836E-02
 g(Force)  = 0.901E-02   g(Stress)= 0.179E-03 ortho     =-0.138E-03
 gamma     =   1.13569
 trial     =   0.40814
 opt step  =   0.45890  (harmonic =   0.49273) maximal distance =0.00589940
 next E    = -1002.758433   (d E  =  -0.00250)


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


    WAVPRE:  cpu time      0.0191: real time      0.0193
    FEWALD:  cpu time      0.0017: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44645.88 KBytes
  max/ min on nodes  :       1763.13        978.78

    ORTHCH:  cpu time      0.1807: real time      0.1812
    POTLOK:  cpu time      2.3387: real time      2.3443
    EDDIAG:  cpu time      0.5804: real time      0.5817
     LOOP+:  cpu time    217.2418: real time    217.7806


--------------------------------------- Ionic step        7  -------------------------------------------




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


    TRIAL :  cpu time      2.8999: real time      2.9068
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9072: real time      2.9140

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) : 0.2463485E-04  (-0.4944140E-02)
 number of electron     770.9999746 magnetization       1.0000000
 augmentation part      164.1462038 magnetization      -0.0677692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59983870
  Ewald energy   TEWEN  =     -6902.23105176
  -Hartree energ DENC   =    -62845.65231786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68587143
  PAW double counting   =     84642.06154820   -92075.43063153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.06846736
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75836858 eV

  energy without entropy =    -1002.75836858  energy(sigma->0) =    -1002.75836858


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




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


    TRIAL :  cpu time      3.4095: real time      3.4175
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4105: real time      3.4189

 eigenvalue-minimisations  :  3660
 total energy-change (2. order) :-0.1499395E-03  (-0.1499402E-03)
 number of electron     770.9999746 magnetization       1.0000000
 augmentation part      164.1462038 magnetization      -0.0677692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59983870
  Ewald energy   TEWEN  =     -6902.23105176
  -Hartree energ DENC   =    -62845.65231786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68587143
  PAW double counting   =     84642.06154820   -92075.43063153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.06861730
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75851852 eV

  energy without entropy =    -1002.75851852  energy(sigma->0) =    -1002.75851852


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




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


    TRIAL :  cpu time      3.5829: real time      3.5914
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5840: real time      3.5928

 eigenvalue-minimisations  :  3860
 total energy-change (2. order) :-0.7720795E-05  (-0.7719894E-05)
 number of electron     770.9999746 magnetization       1.0000000
 augmentation part      164.1462038 magnetization      -0.0677692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59983870
  Ewald energy   TEWEN  =     -6902.23105176
  -Hartree energ DENC   =    -62845.65231786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68587143
  PAW double counting   =     84642.06154820   -92075.43063153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.06862502
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75852624 eV

  energy without entropy =    -1002.75852624  energy(sigma->0) =    -1002.75852624


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




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


    TRIAL :  cpu time      3.5420: real time      3.5503
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5429: real time      3.5517

 eigenvalue-minimisations  :  3740
 total energy-change (2. order) :-0.5054026E-06  (-0.5048683E-06)
 number of electron     770.9999746 magnetization       1.0000000
 augmentation part      164.1462038 magnetization      -0.0677692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59983870
  Ewald energy   TEWEN  =     -6902.23105176
  -Hartree energ DENC   =    -62845.65231786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68587143
  PAW double counting   =     84642.06154820   -92075.43063153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.06862553
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75852675 eV

  energy without entropy =    -1002.75852675  energy(sigma->0) =    -1002.75852675


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




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


    TRIAL :  cpu time      2.6118: real time      2.6180
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1664: real time      0.1668
    --------------------------------------------
      LOOP:  cpu time      2.7793: real time      2.7863

 eigenvalue-minimisations  :  2300
 total energy-change (2. order) :-0.6993650E-07  (-0.7099553E-07)
 number of electron     770.9999743 magnetization       1.0000000
 augmentation part      164.1454868 magnetization      -0.0677416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59983870
  Ewald energy   TEWEN  =     -6902.23105176
  -Hartree energ DENC   =    -62845.65231786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68587143
  PAW double counting   =     84642.06154820   -92075.43063153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.06862560
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75852682 eV

  energy without entropy =    -1002.75852682  energy(sigma->0) =    -1002.75852682


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




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


    POTLOK:  cpu time      0.5120: real time      0.5132
    SETDIJ:  cpu time      1.7898: real time      1.7941
    TRIAL :  cpu time      2.0232: real time      2.0282
    CORREC:  cpu time      3.2398: real time      3.2478
    CHARGE:  cpu time      0.1580: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.7238: real time      7.7429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1665864E-04  (-0.1305846E-05)
 number of electron     770.9999743 magnetization       1.0000000
 augmentation part      164.1456980 magnetization      -0.0677321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59983870
  Ewald energy   TEWEN  =     -6902.23105176
  -Hartree energ DENC   =    -62845.52834643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67859742
  PAW double counting   =     84642.41231756   -92075.76142430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.20528295
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75851016 eV

  energy without entropy =    -1002.75851016  energy(sigma->0) =    -1002.75851016


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




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


    POTLOK:  cpu time      0.4415: real time      0.4426
    SETDIJ:  cpu time      1.8926: real time      1.8970
    TRIAL :  cpu time      2.0574: real time      2.0625
    CORREC:  cpu time      3.2695: real time      3.2774
    CHARGE:  cpu time      0.1581: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.8200: real time      7.8393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1095133E-05  (-0.1840056E-04)
 number of electron     770.9999743 magnetization       1.0000000
 augmentation part      164.1457594 magnetization      -0.0676852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59983870
  Ewald energy   TEWEN  =     -6902.23105176
  -Hartree energ DENC   =    -62845.56742488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68043779
  PAW double counting   =     84642.43025658   -92075.79604268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.15136661
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75851125 eV

  energy without entropy =    -1002.75851125  energy(sigma->0) =    -1002.75851125


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




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


    POTLOK:  cpu time      0.4421: real time      0.4431
    SETDIJ:  cpu time      1.8630: real time      1.8673
    TRIAL :  cpu time      2.0185: real time      2.0235
    CORREC:  cpu time      3.3284: real time      3.3365
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.8119: real time      7.8309

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2724162E-05  (-0.1271234E-04)
 number of electron     770.9999743 magnetization       1.0000000
 augmentation part      164.1464580 magnetization      -0.0676873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59983870
  Ewald energy   TEWEN  =     -6902.23105176
  -Hartree energ DENC   =    -62845.56841783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68596231
  PAW double counting   =     84641.90906010   -92075.21410070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.21664096
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75850853 eV

  energy without entropy =    -1002.75850853  energy(sigma->0) =    -1002.75850853


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




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


    POTLOK:  cpu time      0.5211: real time      0.5223
    SETDIJ:  cpu time      1.8716: real time      1.8760
    TRIAL :  cpu time      2.0612: real time      2.0663
    CORREC:  cpu time      3.3181: real time      3.3281
    CHARGE:  cpu time      0.1613: real time      0.1617
    --------------------------------------------
      LOOP:  cpu time      7.9345: real time      7.9561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8475239E-05  (-0.4299915E-05)
 number of electron     770.9999743 magnetization       1.0000000
 augmentation part      164.1462376 magnetization      -0.0677296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59983870
  Ewald energy   TEWEN  =     -6902.23105176
  -Hartree energ DENC   =    -62845.70408128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69108087
  PAW double counting   =     84642.09257225   -92075.46824164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.01547575
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75851700 eV

  energy without entropy =    -1002.75851700  energy(sigma->0) =    -1002.75851700


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4489: real time      0.4499
    SETDIJ:  cpu time      1.8870: real time      1.8914
    TRIAL :  cpu time      2.0562: real time      2.0614
    CORREC:  cpu time      3.3470: real time      3.3552
    CHARGE:  cpu time      0.1932: real time      0.1936
    --------------------------------------------
      LOOP:  cpu time      7.9337: real time      7.9530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3867055E-05  (-0.2693460E-05)
 number of electron     770.9999743 magnetization       1.0000000
 augmentation part      164.1458105 magnetization      -0.0677635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59983870
  Ewald energy   TEWEN  =     -6902.23105176
  -Hartree energ DENC   =    -62845.67207223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68927110
  PAW double counting   =     84642.10862356   -92075.47159537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.05837648
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75852087 eV

  energy without entropy =    -1002.75852087  energy(sigma->0) =    -1002.75852087


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4661: real time      0.4672
    SETDIJ:  cpu time      1.8979: real time      1.9024
    TRIAL :  cpu time      2.0543: real time      2.0594
    CORREC:  cpu time      3.2786: real time      3.2866
    CHARGE:  cpu time      0.1572: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time      7.8552: real time      7.8746

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2519737E-05  (-0.1987324E-05)
 number of electron     770.9999743 magnetization       1.0000000
 augmentation part      164.1457550 magnetization      -0.0677714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59983870
  Ewald energy   TEWEN  =     -6902.23105176
  -Hartree energ DENC   =    -62845.60436230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68574760
  PAW double counting   =     84642.11436031   -92075.44968208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.15021547
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75852339 eV

  energy without entropy =    -1002.75852339  energy(sigma->0) =    -1002.75852339


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4444: real time      0.4455
    SETDIJ:  cpu time      1.8660: real time      1.8704
    TRIAL :  cpu time      2.0174: real time      2.0225
    CORREC:  cpu time      3.2799: real time      3.2879
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.7673: real time      7.7863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7259514E-06  (-0.4674242E-06)
 number of electron     770.9999743 magnetization       1.0000000
 augmentation part      164.1457825 magnetization      -0.0677598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59983870
  Ewald energy   TEWEN  =     -6902.23105176
  -Hartree energ DENC   =    -62845.60403820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68493830
  PAW double counting   =     84642.19586359   -92075.53867978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.14223657
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75852412 eV

  energy without entropy =    -1002.75852412  energy(sigma->0) =    -1002.75852412


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4417: real time      0.4427
    SETDIJ:  cpu time      2.1219: real time      2.1269
    TRIAL :  cpu time      2.0912: real time      2.0964
    CORREC:  cpu time      2.8581: real time      2.8648
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.6728: real time      7.6915

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2223678E-06  ( 0.4673566E-06)
 number of electron     770.9999743 magnetization       1.0000000
 augmentation part      164.1456789 magnetization      -0.0677271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59983870
  Ewald energy   TEWEN  =     -6902.23105176
  -Hartree energ DENC   =    -62845.60955652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68495980
  PAW double counting   =     84642.22402487   -92075.57313735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.13044368
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75852434 eV

  energy without entropy =    -1002.75852434  energy(sigma->0) =    -1002.75852434


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4428: real time      0.4438
    SETDIJ:  cpu time      1.9000: real time      1.9045
    TRIAL :  cpu time      2.0318: real time      2.0369
    CORREC:  cpu time      2.7660: real time      2.7725
    CHARGE:  cpu time      0.1611: real time      0.1615
    --------------------------------------------
      LOOP:  cpu time      7.3031: real time      7.3208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2006185E-05  ( 0.5127600E-06)
 number of electron     770.9999743 magnetization       1.0000000
 augmentation part      164.1456331 magnetization      -0.0676943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59983870
  Ewald energy   TEWEN  =     -6902.23105176
  -Hartree energ DENC   =    -62845.58608438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68369981
  PAW double counting   =     84642.23578484   -92075.58235807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.15519708
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75852635 eV

  energy without entropy =    -1002.75852635  energy(sigma->0) =    -1002.75852635


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




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5033: real time      0.5045
    SETDIJ:  cpu time      1.8825: real time      1.8869
    TRIAL :  cpu time      2.0131: real time      2.0181
    CORREC:  cpu time      3.2774: real time      3.2854
    CHARGE:  cpu time      0.1571: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time      7.8346: real time      7.8537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2219851E-05  (-0.5492895E-06)
 number of electron     770.9999743 magnetization       1.0000000
 augmentation part      164.1456660 magnetization      -0.0677183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59983870
  Ewald energy   TEWEN  =     -6902.23105176
  -Hartree energ DENC   =    -62845.57105280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68263171
  PAW double counting   =     84642.27512978   -92075.62895123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.16191457
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75852857 eV

  energy without entropy =    -1002.75852857  energy(sigma->0) =    -1002.75852857


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




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4423: real time      0.4433
    SETDIJ:  cpu time      1.8519: real time      1.8562
    TRIAL :  cpu time      2.0254: real time      2.0304
    CORREC:  cpu time      2.8479: real time      2.8546
    CHARGE:  cpu time      0.1578: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time      7.3262: real time      7.3441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5682086E-06  ( 0.4583756E-06)
 number of electron     770.9999743 magnetization       1.0000000
 augmentation part      164.1456193 magnetization      -0.0677500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59983870
  Ewald energy   TEWEN  =     -6902.23105176
  -Hartree energ DENC   =    -62845.57965243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68302889
  PAW double counting   =     84642.27783135   -92075.63415252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.15121297
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75852913 eV

  energy without entropy =    -1002.75852913  energy(sigma->0) =    -1002.75852913


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




--------------------------------------- Iteration      7(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4665: real time      0.4676
    SETDIJ:  cpu time      1.8640: real time      1.8684
    TRIAL :  cpu time      2.0691: real time      2.0742
    CORREC:  cpu time      2.8550: real time      2.8662
    CHARGE:  cpu time      0.1575: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time      7.4131: real time      7.4358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6785995E-06  ( 0.1129041E-06)
 number of electron     770.9999743 magnetization       1.0000000
 augmentation part      164.1456421 magnetization      -0.0677602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59983870
  Ewald energy   TEWEN  =     -6902.23105176
  -Hartree energ DENC   =    -62845.57452413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68293608
  PAW double counting   =     84642.25714765   -92075.60761831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.16209963
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75852981 eV

  energy without entropy =    -1002.75852981  energy(sigma->0) =    -1002.75852981


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




--------------------------------------- Iteration      7(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4433: real time      0.4444
    SETDIJ:  cpu time      1.9029: real time      1.9074
    TRIAL :  cpu time      2.0675: real time      2.0727
    CORREC:  cpu time      2.8230: real time      2.8297
    CHARGE:  cpu time      0.1595: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time      7.3972: real time      7.4153

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4213653E-06  ( 0.5628918E-07)
 number of electron     770.9999743 magnetization       1.0000000
 augmentation part      164.1456500 magnetization      -0.0677583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59983870
  Ewald energy   TEWEN  =     -6902.23105176
  -Hartree energ DENC   =    -62845.58108813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68330919
  PAW double counting   =     84642.24999377   -92075.60108878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.15528482
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75853023 eV

  energy without entropy =    -1002.75853023  energy(sigma->0) =    -1002.75853023


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




--------------------------------------- Iteration      7(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4541: real time      0.4551
    SETDIJ:  cpu time      1.8519: real time      1.8563
    TRIAL :  cpu time      2.1311: real time      2.1363
    CORREC:  cpu time      2.8140: real time      2.8206
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.4103: real time      7.4284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6737100E-06  ( 0.2189188E-07)
 number of electron     770.9999743 magnetization       1.0000000
 augmentation part      164.1456463 magnetization      -0.0677517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59983870
  Ewald energy   TEWEN  =     -6902.23105176
  -Hartree energ DENC   =    -62845.58354029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68354563
  PAW double counting   =     84642.23563118   -92075.58557412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.15422185
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75853091 eV

  energy without entropy =    -1002.75853091  energy(sigma->0) =    -1002.75853091


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




--------------------------------------- Iteration      7(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4436: real time      0.4446
    SETDIJ:  cpu time      1.8553: real time      1.8596
    TRIAL :  cpu time      2.0148: real time      2.0198
    CORREC:  cpu time      3.3068: real time      3.3149
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.7797: real time      7.7990

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3920431E-06  (-0.7544687E-08)
 number of electron     770.9999743 magnetization       1.0000000
 augmentation part      164.1456515 magnetization      -0.0677515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59983870
  Ewald energy   TEWEN  =     -6902.23105176
  -Hartree energ DENC   =    -62845.58182934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68357356
  PAW double counting   =     84642.22304056   -92075.57138016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.15756446
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75853130 eV

  energy without entropy =    -1002.75853130  energy(sigma->0) =    -1002.75853130


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




--------------------------------------- Iteration      7(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4427: real time      0.4437
    SETDIJ:  cpu time      1.9063: real time      1.9108
    TRIAL :  cpu time      2.0593: real time      2.0644
    CORREC:  cpu time      3.3533: real time      3.3615
    EDDIAG:  cpu time      0.5575: real time      0.5588
    CHARGE:  cpu time      0.1550: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      8.4752: real time      8.4961

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1960143E-07  (-0.6819043E-08)
 number of electron     770.9999743 magnetization       1.0000000
 augmentation part      164.1456552 magnetization      -0.0677514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.59983870
  Ewald energy   TEWEN  =     -6902.23105176
  -Hartree energ DENC   =    -62845.58261042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68360756
  PAW double counting   =     84642.22380014   -92075.57261678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.15634032
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75853128 eV

  energy without entropy =    -1002.75853128  energy(sigma->0) =    -1002.75853128


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


  average scaling for gradient   0.4211


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.2963       2 -54.7799       3 -51.7604       4 -55.1646       5 -55.1444
       6 -50.6754       7 -50.6167       8 -52.0168       9 -50.2520      10-103.6604
      11-105.1355      12-103.9375      13-104.8438      14-105.3383      15-103.9067
      16-105.2208      17-106.2464      18-105.7317      19-105.4325      20-105.4567
      21-105.2518      22-104.2868      23-105.4176      24 -85.3119      25 -85.4627
      26 -86.3176      27 -85.2188      28 -85.3492      29 -85.6355      30 -85.2440
      31 -83.8155      32 -87.1967      33 -85.5395      34 -84.4175      35 -85.2496
      36 -85.4710      37 -86.2191      38-125.9751      39-122.8931      40-125.6028
      41-126.5043      42-127.7277      43-125.5232      44-125.3866      45-124.9411
      46-122.3206      47-123.3184      48-127.3151      49-125.3180      50-125.5552
      51-125.5380      52-125.3281      53-124.8753      54-124.2498      55-123.0375
      56-123.2599      57-122.5170      58-125.3534      59-126.5244      60-127.2845
      61-125.4380      62-125.4757      63-125.2872      64-124.2688      65-125.2451
      66-125.1043      67-125.1647      68-125.3762      69-122.5505      70-125.5343
      71-127.7259      72-122.4875      73-126.1888      74-123.5854      75-123.0422
      76-124.9856      77-127.5465      78-126.8393      79-126.7146      80-122.7845
      81-126.9076      82-124.2863      83-122.5343      84-125.9167      85-123.5657
      86-125.3804      87-125.7986      88-125.4745      89-125.5099      90-124.0161
      91-125.5429      92-123.6801      93-123.1114      94-126.7306      95-127.0726
      96-125.4144      97-125.3197      98-123.9534      99-124.9036     100-125.9733
     101-124.9823     102-126.8384     103-126.6844     104-127.0439     105-122.2376
     106-123.8167     107-125.5755     108-124.7020     109-123.2613
 
 
 
 E-fermi :   0.3938     XC(G=0):  -6.8027     alpha+bet : -6.2456

 Fermi energy:         0.3938011076

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1151      1.00000
      2    -141.1041      1.00000
      3    -140.7283      1.00000
      4    -137.9514      1.00000
      5    -137.6835      1.00000
      6    -136.6075      1.00000
      7    -136.5441      1.00000
      8    -136.1827      1.00000
      9    -113.5337      1.00000
     10    -107.0708      1.00000
     11    -106.5562      1.00000
     12    -106.2818      1.00000
     13    -106.2573      1.00000
     14    -106.2398      1.00000
     15    -106.1633      1.00000
     16    -106.0711      1.00000
     17    -106.0418      1.00000
     18    -105.9573      1.00000
     19    -105.6673      1.00000
     20    -105.1094      1.00000
     21    -104.7634      1.00000
     22    -104.7298      1.00000
     23    -104.4817      1.00000
     24     -95.3582      1.00000
     25     -95.3538      1.00000
     26     -95.3362      1.00000
     27     -95.3231      1.00000
     28     -95.3102      1.00000
     29     -95.2951      1.00000
     30     -94.9768      1.00000
     31     -94.9451      1.00000
     32     -94.9245      1.00000
     33     -92.2454      1.00000
     34     -92.1347      1.00000
     35     -92.1203      1.00000
     36     -91.9811      1.00000
     37     -91.8635      1.00000
     38     -91.8496      1.00000
     39     -90.8302      1.00000
     40     -90.8231      1.00000
     41     -90.8114      1.00000
     42     -90.7903      1.00000
     43     -90.7572      1.00000
     44     -90.7280      1.00000
     45     -90.4088      1.00000
     46     -90.4002      1.00000
     47     -90.3860      1.00000
     48     -69.5110      1.00000
     49     -69.4497      1.00000
     50     -69.4346      1.00000
     51     -66.8431      1.00000
     52     -66.7895      1.00000
     53     -66.7639      1.00000
     54     -66.3076      1.00000
     55     -66.2956      1.00000
     56     -66.2505      1.00000
     57     -66.0571      1.00000
     58     -66.0174      1.00000
     59     -66.0106      1.00000
     60     -65.9959      1.00000
     61     -65.9951      1.00000
     62     -65.9800      1.00000
     63     -65.9598      1.00000
     64     -65.9423      1.00000
     65     -65.9271      1.00000
     66     -65.9133      1.00000
     67     -65.9035      1.00000
     68     -65.8575      1.00000
     69     -65.8368      1.00000
     70     -65.8217      1.00000
     71     -65.8213      1.00000
     72     -65.7697      1.00000
     73     -65.7415      1.00000
     74     -65.7246      1.00000
     75     -65.7203      1.00000
     76     -65.6988      1.00000
     77     -65.6320      1.00000
     78     -65.4165      1.00000
     79     -65.4012      1.00000
     80     -65.3691      1.00000
     81     -64.8901      1.00000
     82     -64.8529      1.00000
     83     -64.7689      1.00000
     84     -64.5406      1.00000
     85     -64.5052      1.00000
     86     -64.4946      1.00000
     87     -64.4567      1.00000
     88     -64.4368      1.00000
     89     -64.4110      1.00000
     90     -64.2481      1.00000
     91     -64.2192      1.00000
     92     -64.1641      1.00000
     93     -26.5766      1.00000
     94     -25.8541      1.00000
     95     -25.7741      1.00000
     96     -25.2684      1.00000
     97     -25.0736      1.00000
     98     -24.9977      1.00000
     99     -24.9510      1.00000
    100     -24.7861      1.00000
    101     -24.7028      1.00000
    102     -24.6850      1.00000
    103     -24.5051      1.00000
    104     -24.4841      1.00000
    105     -24.3542      1.00000
    106     -24.1293      1.00000
    107     -23.9127      1.00000
    108     -23.8301      1.00000
    109     -23.7319      1.00000
    110     -23.3720      1.00000
    111     -23.1746      1.00000
    112     -23.1517      1.00000
    113     -23.0993      1.00000
    114     -23.0752      1.00000
    115     -23.0200      1.00000
    116     -22.9654      1.00000
    117     -22.9450      1.00000
    118     -22.9114      1.00000
    119     -22.7789      1.00000
    120     -22.7354      1.00000
    121     -22.6990      1.00000
    122     -22.6090      1.00000
    123     -22.4478      1.00000
    124     -22.3451      1.00000
    125     -22.2675      1.00000
    126     -22.2045      1.00000
    127     -22.1881      1.00000
    128     -22.1295      1.00000
    129     -22.0782      1.00000
    130     -22.0647      1.00000
    131     -22.0475      1.00000
    132     -22.0357      1.00000
    133     -22.0183      1.00000
    134     -21.9513      1.00000
    135     -21.9020      1.00000
    136     -21.8932      1.00000
    137     -21.8806      1.00000
    138     -21.7326      1.00000
    139     -21.7062      1.00000
    140     -21.6812      1.00000
    141     -21.5153      1.00000
    142     -21.3254      1.00000
    143     -21.1543      1.00000
    144     -20.8101      1.00000
    145     -20.7541      1.00000
    146     -20.7121      1.00000
    147     -20.6225      1.00000
    148     -20.5882      1.00000
    149     -20.3580      1.00000
    150     -20.2924      1.00000
    151     -19.8956      1.00000
    152     -19.8621      1.00000
    153     -19.8453      1.00000
    154     -19.7275      1.00000
    155     -19.4807      1.00000
    156     -19.2676      1.00000
    157     -19.2220      1.00000
    158     -19.0913      1.00000
    159     -18.9571      1.00000
    160     -18.8425      1.00000
    161     -18.7893      1.00000
    162     -18.7516      1.00000
    163     -18.5465      1.00000
    164     -18.3548      1.00000
    165     -15.0357      1.00000
    166     -14.3130      1.00000
    167     -14.0362      1.00000
    168     -13.7735      1.00000
    169     -13.2993      1.00000
    170     -12.7856      1.00000
    171     -12.7496      1.00000
    172     -12.5544      1.00000
    173     -12.3030      1.00000
    174     -12.2030      1.00000
    175     -12.0509      1.00000
    176     -11.8802      1.00000
    177     -11.5818      1.00000
    178     -11.5758      1.00000
    179     -11.4241      1.00000
    180     -11.2447      1.00000
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    520       9.8557      0.00000
 Fermi energy:         0.3938011076

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1152      1.00000
      2    -141.1038      1.00000
      3    -140.7283      1.00000
      4    -137.9514      1.00000
      5    -137.6835      1.00000
      6    -136.6076      1.00000
      7    -136.5442      1.00000
      8    -136.1828      1.00000
      9    -113.6082      1.00000
     10    -107.0708      1.00000
     11    -106.5562      1.00000
     12    -106.2818      1.00000
     13    -106.2573      1.00000
     14    -106.2398      1.00000
     15    -106.1633      1.00000
     16    -106.0711      1.00000
     17    -106.0418      1.00000
     18    -105.9573      1.00000
     19    -105.6673      1.00000
     20    -105.1094      1.00000
     21    -104.7634      1.00000
     22    -104.7298      1.00000
     23    -104.4817      1.00000
     24     -95.3582      1.00000
     25     -95.3539      1.00000
     26     -95.3362      1.00000
     27     -95.3234      1.00000
     28     -95.3102      1.00000
     29     -95.2953      1.00000
     30     -94.9768      1.00000
     31     -94.9451      1.00000
     32     -94.9245      1.00000
     33     -92.2454      1.00000
     34     -92.1347      1.00000
     35     -92.1203      1.00000
     36     -91.9811      1.00000
     37     -91.8635      1.00000
     38     -91.8496      1.00000
     39     -90.8302      1.00000
     40     -90.8231      1.00000
     41     -90.8114      1.00000
     42     -90.7903      1.00000
     43     -90.7572      1.00000
     44     -90.7280      1.00000
     45     -90.4088      1.00000
     46     -90.4002      1.00000
     47     -90.3860      1.00000
     48     -69.5276      1.00000
     49     -69.5172      1.00000
     50     -69.5066      1.00000
     51     -66.8431      1.00000
     52     -66.7895      1.00000
     53     -66.7639      1.00000
     54     -66.3076      1.00000
     55     -66.2956      1.00000
     56     -66.2505      1.00000
     57     -66.0570      1.00000
     58     -66.0174      1.00000
     59     -66.0106      1.00000
     60     -65.9959      1.00000
     61     -65.9951      1.00000
     62     -65.9800      1.00000
     63     -65.9598      1.00000
     64     -65.9423      1.00000
     65     -65.9271      1.00000
     66     -65.9133      1.00000
     67     -65.9034      1.00000
     68     -65.8575      1.00000
     69     -65.8367      1.00000
     70     -65.8216      1.00000
     71     -65.8213      1.00000
     72     -65.7697      1.00000
     73     -65.7415      1.00000
     74     -65.7246      1.00000
     75     -65.7203      1.00000
     76     -65.6988      1.00000
     77     -65.6320      1.00000
     78     -65.4165      1.00000
     79     -65.4011      1.00000
     80     -65.3691      1.00000
     81     -64.8901      1.00000
     82     -64.8529      1.00000
     83     -64.7689      1.00000
     84     -64.5406      1.00000
     85     -64.5052      1.00000
     86     -64.4946      1.00000
     87     -64.4567      1.00000
     88     -64.4368      1.00000
     89     -64.4110      1.00000
     90     -64.2481      1.00000
     91     -64.2192      1.00000
     92     -64.1641      1.00000
     93     -26.5719      1.00000
     94     -25.8541      1.00000
     95     -25.7694      1.00000
     96     -25.2659      1.00000
     97     -25.0718      1.00000
     98     -24.9942      1.00000
     99     -24.9502      1.00000
    100     -24.7861      1.00000
    101     -24.7024      1.00000
    102     -24.6826      1.00000
    103     -24.5050      1.00000
    104     -24.4796      1.00000
    105     -24.3511      1.00000
    106     -24.1292      1.00000
    107     -23.9044      1.00000
    108     -23.8219      1.00000
    109     -23.7229      1.00000
    110     -23.3685      1.00000
    111     -23.1728      1.00000
    112     -23.1506      1.00000
    113     -23.0989      1.00000
    114     -23.0747      1.00000
    115     -23.0181      1.00000
    116     -22.9605      1.00000
    117     -22.9444      1.00000
    118     -22.9114      1.00000
    119     -22.7761      1.00000
    120     -22.7345      1.00000
    121     -22.6982      1.00000
    122     -22.6089      1.00000
    123     -22.4454      1.00000
    124     -22.3441      1.00000
    125     -22.2673      1.00000
    126     -22.2039      1.00000
    127     -22.1876      1.00000
    128     -22.1291      1.00000
    129     -22.0782      1.00000
    130     -22.0644      1.00000
    131     -22.0472      1.00000
    132     -22.0354      1.00000
    133     -22.0178      1.00000
    134     -21.9512      1.00000
    135     -21.9019      1.00000
    136     -21.8931      1.00000
    137     -21.8803      1.00000
    138     -21.7326      1.00000
    139     -21.7062      1.00000
    140     -21.6811      1.00000
    141     -21.5007      1.00000
    142     -21.3236      1.00000
    143     -21.1535      1.00000
    144     -20.8100      1.00000
    145     -20.7540      1.00000
    146     -20.7120      1.00000
    147     -20.6225      1.00000
    148     -20.5881      1.00000
    149     -20.3580      1.00000
    150     -20.2923      1.00000
    151     -19.8955      1.00000
    152     -19.8622      1.00000
    153     -19.8453      1.00000
    154     -19.7275      1.00000
    155     -19.4806      1.00000
    156     -19.2675      1.00000
    157     -19.2218      1.00000
    158     -19.0911      1.00000
    159     -18.9570      1.00000
    160     -18.8425      1.00000
    161     -18.7893      1.00000
    162     -18.7516      1.00000
    163     -18.5465      1.00000
    164     -18.3547      1.00000
    165     -15.0321      1.00000
    166     -14.3129      1.00000
    167     -14.0336      1.00000
    168     -13.7700      1.00000
    169     -13.2973      1.00000
    170     -12.7838      1.00000
    171     -12.7494      1.00000
    172     -12.5527      1.00000
    173     -12.3002      1.00000
    174     -12.2015      1.00000
    175     -12.0507      1.00000
    176     -11.8769      1.00000
    177     -11.5771      1.00000
    178     -11.5712      1.00000
    179     -11.4229      1.00000
    180     -11.2431      1.00000
    181     -10.9309      1.00000
    182     -10.7596      1.00000
    183     -10.6336      1.00000
    184     -10.5569      1.00000
    185     -10.4023      1.00000
    186     -10.3847      1.00000
    187     -10.2516      1.00000
    188     -10.1577      1.00000
    189     -10.0496      1.00000
    190     -10.0182      1.00000
    191      -9.9171      1.00000
    192      -9.7810      1.00000
    193      -9.7082      1.00000
    194      -9.6132      1.00000
    195      -9.4909      1.00000
    196      -9.4157      1.00000
    197      -9.3023      1.00000
    198      -9.2480      1.00000
    199      -9.2053      1.00000
    200      -9.0654      1.00000
    201      -8.9895      1.00000
    202      -8.9354      1.00000
    203      -8.9279      1.00000
    204      -8.8657      1.00000
    205      -8.8337      1.00000
    206      -8.7981      1.00000
    207      -8.7774      1.00000
    208      -8.7487      1.00000
    209      -8.6329      1.00000
    210      -8.5724      1.00000
    211      -8.5213      1.00000
    212      -8.4684      1.00000
    213      -8.4567      1.00000
    214      -8.3448      1.00000
    215      -8.2672      1.00000
    216      -8.1986      1.00000
    217      -8.0473      1.00000
    218      -8.0145      1.00000
    219      -7.9337      1.00000
    220      -7.8456      1.00000
    221      -7.7926      1.00000
    222      -7.6885      1.00000
    223      -7.6384      1.00000
    224      -7.6037      1.00000
    225      -7.5883      1.00000
    226      -7.5361      1.00000
    227      -7.4772      1.00000
    228      -7.4648      1.00000
    229      -7.4198      1.00000
    230      -7.3651      1.00000
    231      -7.3333      1.00000
    232      -7.2760      1.00000
    233      -7.2668      1.00000
    234      -7.2281      1.00000
    235      -7.0700      1.00000
    236      -7.0124      1.00000
    237      -6.9295      1.00000
    238      -6.8172      1.00000
    239      -6.7926      1.00000
    240      -6.7657      1.00000
    241      -6.6856      1.00000
    242      -6.6062      1.00000
    243      -6.5725      1.00000
    244      -6.5429      1.00000
    245      -6.4869      1.00000
    246      -6.4588      1.00000
    247      -6.4026      1.00000
    248      -6.3540      1.00000
    249      -6.3263      1.00000
    250      -6.3157      1.00000
    251      -6.2299      1.00000
    252      -6.1815      1.00000
    253      -6.1686      1.00000
    254      -6.1404      1.00000
    255      -6.0854      1.00000
    256      -6.0776      1.00000
    257      -6.0291      1.00000
    258      -6.0063      1.00000
    259      -5.9717      1.00000
    260      -5.9525      1.00000
    261      -5.9271      1.00000
    262      -5.9126      1.00000
    263      -5.8722      1.00000
    264      -5.8529      1.00000
    265      -5.8113      1.00000
    266      -5.7967      1.00000
    267      -5.7656      1.00000
    268      -5.7479      1.00000
    269      -5.7201      1.00000
    270      -5.7114      1.00000
    271      -5.6785      1.00000
    272      -5.6391      1.00000
    273      -5.6142      1.00000
    274      -5.5975      1.00000
    275      -5.5500      1.00000
    276      -5.5320      1.00000
    277      -5.5079      1.00000
    278      -5.4939      1.00000
    279      -5.4935      1.00000
    280      -5.4399      1.00000
    281      -5.4155      1.00000
    282      -5.3954      1.00000
    283      -5.3882      1.00000
    284      -5.3530      1.00000
    285      -5.3295      1.00000
    286      -5.3240      1.00000
    287      -5.3037      1.00000
    288      -5.2916      1.00000
    289      -5.2855      1.00000
    290      -5.2247      1.00000
    291      -5.2057      1.00000
    292      -5.1813      1.00000
    293      -5.1245      1.00000
    294      -5.0886      1.00000
    295      -5.0761      1.00000
    296      -5.0268      1.00000
    297      -5.0101      1.00000
    298      -4.9474      1.00000
    299      -4.9226      1.00000
    300      -4.8678      1.00000
    301      -4.7972      1.00000
    302      -4.7868      1.00000
    303      -4.7577      1.00000
    304      -4.6894      1.00000
    305      -4.6433      1.00000
    306      -4.6069      1.00000
    307      -4.5667      1.00000
    308      -4.4899      1.00000
    309      -4.4620      1.00000
    310      -4.4466      1.00000
    311      -4.4264      1.00000
    312      -4.3820      1.00000
    313      -4.3449      1.00000
    314      -4.3071      1.00000
    315      -4.2849      1.00000
    316      -4.2671      1.00000
    317      -4.2347      1.00000
    318      -4.2102      1.00000
    319      -4.1861      1.00000
    320      -4.1307      1.00000
    321      -4.0850      1.00000
    322      -4.0587      1.00000
    323      -4.0364      1.00000
    324      -4.0112      1.00000
    325      -3.9782      1.00000
    326      -3.9486      1.00000
    327      -3.9141      1.00000
    328      -3.8860      1.00000
    329      -3.8768      1.00000
    330      -3.8329      1.00000
    331      -3.8249      1.00000
    332      -3.7812      1.00000
    333      -3.7656      1.00000
    334      -3.7544      1.00000
    335      -3.7078      1.00000
    336      -3.6858      1.00000
    337      -3.6524      1.00000
    338      -3.6357      1.00000
    339      -3.6084      1.00000
    340      -3.6008      1.00000
    341      -3.5470      1.00000
    342      -3.5093      1.00000
    343      -3.4542      1.00000
    344      -3.4345      1.00000
    345      -3.3709      1.00000
    346      -3.3228      1.00000
    347      -3.2684      1.00000
    348      -3.2211      1.00000
    349      -3.1860      1.00000
    350      -3.1398      1.00000
    351      -3.1230      1.00000
    352      -3.0567      1.00000
    353      -3.0249      1.00000
    354      -2.9706      1.00000
    355      -2.8870      1.00000
    356      -2.8571      1.00000
    357      -2.8326      1.00000
    358      -2.7484      1.00000
    359      -2.7445      1.00000
    360      -2.7274      1.00000
    361      -2.6759      1.00000
    362      -2.6328      1.00000
    363      -2.5391      1.00000
    364      -2.4717      1.00000
    365      -2.4556      1.00000
    366      -2.4117      1.00000
    367      -2.3648      1.00000
    368      -2.2974      1.00000
    369      -2.2710      1.00000
    370      -2.1386      1.00000
    371      -2.0847      1.00000
    372      -1.8476      1.00000
    373      -1.7606      1.00000
    374      -1.7329      1.00000
    375      -1.5978      1.00000
    376      -1.5450      1.00000
    377      -1.4708      1.00000
    378      -1.4199      1.00000
    379      -1.2546      1.00000
    380      -0.9875      1.00000
    381      -0.1298      1.00000
    382      -0.1139      1.00000
    383      -0.0982      1.00000
    384      -0.0543      1.00000
    385      -0.0348      1.00000
    386       1.3475      0.00000
    387       3.3022      0.00000
    388       4.1766      0.00000
    389       4.2011      0.00000
    390       4.3737      0.00000
    391       4.5185      0.00000
    392       4.7495      0.00000
    393       4.9369      0.00000
    394       4.9897      0.00000
    395       5.0468      0.00000
    396       5.1128      0.00000
    397       5.1854      0.00000
    398       5.2891      0.00000
    399       5.3455      0.00000
    400       5.3991      0.00000
    401       5.5648      0.00000
    402       5.6054      0.00000
    403       5.6330      0.00000
    404       5.6590      0.00000
    405       5.7449      0.00000
    406       5.8197      0.00000
    407       5.8437      0.00000
    408       5.9515      0.00000
    409       6.0111      0.00000
    410       6.0337      0.00000
    411       6.0649      0.00000
    412       6.1408      0.00000
    413       6.1813      0.00000
    414       6.1925      0.00000
    415       6.2184      0.00000
    416       6.2931      0.00000
    417       6.3172      0.00000
    418       6.3671      0.00000
    419       6.4185      0.00000
    420       6.4431      0.00000
    421       6.5054      0.00000
    422       6.5341      0.00000
    423       6.5626      0.00000
    424       6.6239      0.00000
    425       6.6728      0.00000
    426       6.7161      0.00000
    427       6.7588      0.00000
    428       6.8260      0.00000
    429       6.8736      0.00000
    430       6.9074      0.00000
    431       6.9986      0.00000
    432       7.0038      0.00000
    433       7.0346      0.00000
    434       7.0611      0.00000
    435       7.0858      0.00000
    436       7.1453      0.00000
    437       7.1824      0.00000
    438       7.2360      0.00000
    439       7.2812      0.00000
    440       7.3127      0.00000
    441       7.3482      0.00000
    442       7.3562      0.00000
    443       7.3922      0.00000
    444       7.4041      0.00000
    445       7.4426      0.00000
    446       7.4898      0.00000
    447       7.5437      0.00000
    448       7.5445      0.00000
    449       7.5681      0.00000
    450       7.6127      0.00000
    451       7.6294      0.00000
    452       7.6506      0.00000
    453       7.6686      0.00000
    454       7.7218      0.00000
    455       7.7344      0.00000
    456       7.7698      0.00000
    457       7.8398      0.00000
    458       7.8438      0.00000
    459       7.8579      0.00000
    460       7.8786      0.00000
    461       7.9171      0.00000
    462       7.9249      0.00000
    463       7.9334      0.00000
    464       8.0083      0.00000
    465       8.0584      0.00000
    466       8.0919      0.00000
    467       8.1122      0.00000
    468       8.1251      0.00000
    469       8.1727      0.00000
    470       8.2121      0.00000
    471       8.2358      0.00000
    472       8.2553      0.00000
    473       8.2858      0.00000
    474       8.3325      0.00000
    475       8.3691      0.00000
    476       8.3729      0.00000
    477       8.4088      0.00000
    478       8.4335      0.00000
    479       8.4571      0.00000
    480       8.4853      0.00000
    481       8.5240      0.00000
    482       8.5431      0.00000
    483       8.5763      0.00000
    484       8.6337      0.00000
    485       8.6688      0.00000
    486       8.6781      0.00000
    487       8.6959      0.00000
    488       8.7477      0.00000
    489       8.7865      0.00000
    490       8.8201      0.00000
    491       8.8380      0.00000
    492       8.8499      0.00000
    493       8.9131      0.00000
    494       8.9645      0.00000
    495       8.9759      0.00000
    496       8.9792      0.00000
    497       9.0307      0.00000
    498       9.0599      0.00000
    499       9.1094      0.00000
    500       9.1484      0.00000
    501       9.1684      0.00000
    502       9.1928      0.00000
    503       9.2103      0.00000
    504       9.2662      0.00000
    505       9.2979      0.00000
    506       9.3369      0.00000
    507       9.3765      0.00000
    508       9.4036      0.00000
    509       9.4464      0.00000
    510       9.4839      0.00000
    511       9.5657      0.00000
    512       9.5847      0.00000
    513       9.6045      0.00000
    514       9.6302      0.00000
    515       9.6465      0.00000
    516       9.6787      0.00000
    517       9.7336      0.00000
    518       9.7781      0.00000
    519       9.8219      0.00000
    520       9.8679      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
-80.079  15.951 -16.271   0.021  -0.001   0.017   0.019  -0.002
 15.951   3.731  -6.565  -0.006   0.003  -0.002  -0.006   0.004
-16.271  -6.565  15.471   0.009  -0.004   0.004   0.001   0.002
  0.021  -0.006   0.009 -72.944   0.018   0.032 -63.605   0.015
 -0.001   0.003  -0.004   0.018 -72.947  -0.029   0.015 -63.607
  0.017  -0.002   0.004   0.032  -0.029 -72.933   0.027  -0.024
  0.019  -0.006   0.001 -63.605   0.015   0.027 -55.515   0.012
 -0.002   0.004   0.002   0.015 -63.607  -0.024   0.012 -55.518
  0.015  -0.002   0.004   0.027  -0.024 -63.596   0.022  -0.020
  0.029   0.005  -0.038   8.819   0.014   0.021   5.216   0.013
 -0.018  -0.007   0.038   0.014   8.823  -0.019   0.013   5.219
  0.007  -0.002   0.006   0.021  -0.019   8.835   0.017  -0.015
  0.035  -0.009   0.020   0.012   0.000   0.021   0.011   0.000
  0.019  -0.006   0.010  -0.006   0.022   0.000  -0.005   0.018
 -0.005   0.001  -0.003  -0.013  -0.007  -0.007  -0.011  -0.006
 -0.032   0.008  -0.020   0.000   0.012  -0.007   0.000   0.010
  0.006  -0.004   0.009  -0.023  -0.000   0.012  -0.020   0.000
 -0.031   0.009  -0.010  -0.007   0.001  -0.019  -0.006   0.000
 -0.020   0.004  -0.002   0.006  -0.021   0.001   0.008  -0.020
  0.004  -0.001   0.003   0.010   0.008   0.005   0.010   0.009
  0.027  -0.008   0.012   0.001  -0.009   0.010   0.000  -0.008
 -0.007   0.003  -0.003   0.020   0.002  -0.011   0.019   0.001
  0.027  -0.006   0.007   0.001  -0.001   0.018  -0.000  -0.001
  0.021   0.000   0.001  -0.009   0.021  -0.001  -0.009   0.019
 -0.003   0.002  -0.001  -0.009  -0.013  -0.002  -0.008  -0.012
 -0.023   0.006  -0.007  -0.001   0.005  -0.016  -0.001   0.004
  0.008  -0.001   0.000  -0.018  -0.003   0.008  -0.016  -0.003
 -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001   0.000
  0.001   0.000  -0.002  -0.001   0.001   0.000  -0.001   0.001
 -0.001  -0.000   0.002  -0.001  -0.001  -0.000  -0.001  -0.001
 -0.000  -0.000   0.001  -0.000  -0.000   0.001  -0.000  -0.000
 -0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000
  0.002   0.000  -0.004   0.001  -0.001  -0.000   0.001  -0.001
 -0.001  -0.000   0.004  -0.001   0.000  -0.001  -0.001   0.000
  0.001   0.000   0.000   0.001  -0.002  -0.010   0.001  -0.002
 -0.001  -0.001   0.000   0.009  -0.010  -0.007   0.008  -0.008
  0.001   0.002  -0.000   0.002  -0.002   0.002   0.002  -0.001
  0.000   0.001  -0.000   0.005   0.001  -0.006   0.004   0.001
  0.000   0.000  -0.000   0.002   0.010   0.003   0.002   0.008
 -0.002  -0.003   0.001   0.002   0.001   0.007   0.001   0.001
  0.002   0.003  -0.001   0.011  -0.001  -0.000   0.009  -0.001
 pseudopotential strength for first ion, spin component:           2
-80.026  15.954 -16.308   0.016   0.003   0.015   0.014   0.003
 15.954   3.761  -6.468  -0.004   0.001  -0.001  -0.004   0.001
-16.308  -6.468  15.989  -0.005   0.008   0.001  -0.004   0.006
  0.016  -0.004  -0.005 -72.984   0.002   0.006 -63.645   0.003
  0.003   0.001   0.008   0.002 -72.992  -0.004   0.003 -63.652
  0.015  -0.001   0.001   0.006  -0.004 -72.990   0.007  -0.005
  0.014  -0.004  -0.004 -63.645   0.003   0.007 -55.548   0.003
  0.003   0.001   0.006   0.003 -63.652  -0.005   0.003 -55.554
  0.013  -0.001   0.002   0.007  -0.005 -63.648   0.008  -0.006
  0.015   0.003   0.001   8.734  -0.006  -0.022   5.157  -0.006
 -0.005  -0.005   0.004  -0.006   8.729   0.024  -0.006   5.152
  0.003  -0.004   0.008  -0.022   0.024   8.711  -0.024   0.026
  0.007   0.011  -0.017   0.013   0.001   0.021   0.012   0.001
  0.002   0.003  -0.006  -0.006   0.018   0.001  -0.006   0.017
 -0.004  -0.002   0.003  -0.013  -0.005  -0.007  -0.012  -0.004
 -0.005  -0.012   0.018   0.001   0.010  -0.002   0.001   0.009
 -0.003   0.006  -0.008  -0.020   0.002   0.009  -0.018   0.002
  0.010  -0.005  -0.017  -0.007  -0.001  -0.016  -0.006  -0.001
  0.002  -0.001  -0.002   0.005  -0.015  -0.001   0.005  -0.013
 -0.000   0.001   0.003   0.009   0.005   0.004   0.009   0.005
 -0.013   0.006   0.019  -0.001  -0.006   0.003  -0.001  -0.005
  0.010  -0.003  -0.008   0.015  -0.001  -0.006   0.014  -0.001
 -0.031  -0.015   0.010   0.000   0.000   0.004  -0.001   0.000
 -0.007  -0.003   0.001   0.001   0.003   0.000   0.001   0.003
  0.004   0.003  -0.002  -0.002   0.001  -0.001  -0.001   0.000
  0.034   0.016  -0.010   0.000   0.000   0.001   0.000  -0.001
 -0.017  -0.006   0.004  -0.002  -0.000   0.001  -0.001  -0.001
 -0.000  -0.000   0.001   0.004  -0.001   0.010   0.003  -0.000
  0.000   0.000  -0.000  -0.007   0.007   0.001  -0.006   0.006
 -0.001  -0.000   0.002  -0.001   0.003  -0.003  -0.001   0.003
 -0.000  -0.000   0.000  -0.001  -0.002   0.006  -0.001  -0.002
  0.000   0.000  -0.000  -0.003  -0.009  -0.002  -0.002  -0.007
  0.001   0.000  -0.002  -0.003   0.003  -0.008  -0.002   0.002
 -0.001  -0.000   0.003  -0.008  -0.001   0.002  -0.007  -0.000
  0.000   0.001  -0.000  -0.007   0.002  -0.021  -0.008   0.002
 -0.001  -0.000  -0.000   0.013  -0.013  -0.001   0.014  -0.014
  0.002   0.001   0.001   0.003  -0.007   0.006   0.003  -0.007
  0.000   0.000   0.001   0.002   0.006  -0.012   0.002   0.006
  0.000  -0.000   0.000   0.006   0.018   0.004   0.006   0.019
 -0.003  -0.001  -0.001   0.007  -0.005   0.017   0.007  -0.006
  0.003   0.002   0.001   0.017   0.002  -0.003   0.018   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.009   1.010  -0.001  -0.132   0.113   0.003   0.141  -0.121  -0.003  -0.004   0.003   0.000  -0.052  -0.007   0.013   0.055
  0.005  -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
  0.001  -0.132   0.000   1.979  -0.015   0.003  -0.001   0.016  -0.002   0.001  -0.000  -0.000   0.037   0.017   0.001   0.006
 -0.001   0.113  -0.000  -0.015   1.993  -0.014   0.016  -0.017   0.015  -0.000   0.001  -0.000   0.004  -0.032   0.033   0.016
  0.000   0.003   0.000   0.003  -0.014   1.982  -0.002   0.015  -0.004  -0.000  -0.000   0.001  -0.022   0.005  -0.009   0.051
 -0.001   0.141  -0.000  -0.001   0.016  -0.002   0.031  -0.017   0.002  -0.001   0.000  -0.000  -0.040  -0.019  -0.001  -0.006
  0.001  -0.121   0.000   0.016  -0.017   0.015  -0.017   0.049  -0.015   0.000  -0.001   0.000  -0.004   0.034  -0.036  -0.018
 -0.000  -0.003  -0.000  -0.002   0.015  -0.004   0.002  -0.015   0.034  -0.000   0.000  -0.001   0.023  -0.005   0.010  -0.055
  0.000  -0.004   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.001   0.000  -0.000   0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001
 -0.000  -0.052  -0.000   0.037   0.004  -0.022  -0.040  -0.004   0.023   0.001   0.000  -0.000   1.996  -0.002  -0.001   0.004
  0.000  -0.007  -0.000   0.017  -0.032   0.005  -0.019   0.034  -0.005   0.000  -0.000   0.000  -0.002   2.001   0.003   0.004
  0.000   0.013   0.000   0.001   0.033  -0.009  -0.001  -0.036   0.010  -0.000   0.001  -0.000  -0.001   0.003   2.000  -0.004
  0.000   0.055   0.000   0.006   0.016   0.051  -0.006  -0.018  -0.055   0.000   0.000   0.001   0.004   0.004  -0.004   1.999
  0.000  -0.016  -0.000   0.014   0.015  -0.002  -0.015  -0.017   0.002  -0.000   0.001  -0.000  -0.003  -0.003  -0.001   0.001
  0.000  -0.002  -0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.004   0.000   0.001   0.000
  0.000  -0.002   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.005  -0.001  -0.001
  0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.001  -0.004   0.001
  0.000   0.001  -0.000  -0.001   0.002  -0.001   0.001  -0.002   0.001  -0.000   0.000  -0.000   0.000  -0.001   0.001  -0.005
  0.000  -0.001   0.000   0.000  -0.001   0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000   0.000   0.001   0.000   0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001  -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  -0.001   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  -0.001
 -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  -0.002  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.001
  0.000  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.002  -0.001
 -0.000  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.001
  0.000   0.001  -0.000   0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -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  -0.001
 -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  -0.001  -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  -0.001   0.000  -0.000  -0.000
 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   0.970  -0.001  -0.130   0.112  -0.016   0.141  -0.121   0.018  -0.004   0.003  -0.000   0.073   0.029  -0.011  -0.073
 -0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000   0.001
  0.000  -0.130   0.000   0.014  -0.017  -0.003  -0.018   0.017   0.001   0.000  -0.001  -0.000   0.001   0.017   0.010   0.005
 -0.000   0.112  -0.000  -0.017   0.012   0.001   0.017  -0.017   0.002  -0.001  -0.000   0.000   0.005  -0.029   0.020  -0.010
 -0.000  -0.016   0.000  -0.003   0.001  -0.004   0.001   0.002  -0.001  -0.000   0.000  -0.001  -0.022   0.001   0.002   0.029
 -0.000   0.141  -0.000  -0.018   0.017   0.001   0.023  -0.018   0.002  -0.001   0.000  -0.000  -0.001  -0.018  -0.011  -0.006
  0.000  -0.121   0.000   0.017  -0.017   0.002  -0.018   0.022  -0.004   0.000  -0.001   0.000  -0.006   0.031  -0.022   0.010
  0.000   0.018  -0.000   0.001   0.002  -0.001   0.002  -0.004   0.007  -0.000   0.000  -0.000   0.024  -0.002  -0.002  -0.031
 -0.000  -0.004   0.000   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001   0.000   0.000
  0.000   0.003  -0.000  -0.001  -0.000   0.000   0.000  -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  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.001
  0.000   0.073  -0.001   0.001   0.005  -0.022  -0.001  -0.006   0.024   0.000   0.000  -0.001  -0.004   0.001  -0.001  -0.004
  0.000   0.029  -0.000   0.017  -0.029   0.001  -0.018   0.031  -0.002   0.001  -0.001   0.000   0.001  -0.008   0.001  -0.001
 -0.000  -0.011   0.000   0.010   0.020   0.002  -0.011  -0.022  -0.002   0.000   0.001   0.000  -0.001   0.001  -0.008   0.000
 -0.000  -0.073   0.001   0.005  -0.010   0.029  -0.006   0.010  -0.031   0.000  -0.000   0.001  -0.004  -0.001   0.000  -0.003
  0.000   0.035  -0.000   0.024   0.008  -0.012  -0.027  -0.008   0.013   0.001   0.000  -0.000   0.001  -0.000  -0.001  -0.002
  0.000  -0.003   0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.012  -0.001  -0.001   0.001
  0.000  -0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.012  -0.000   0.001
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.012  -0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.001  -0.000   0.012
  0.000  -0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.001   0.000   0.002   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000   0.000   0.002
  0.000   0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.002   0.002  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.002  -0.000
 -0.000   0.000  -0.000  -0.000  -0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.002
 -0.000  -0.001   0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002  -0.000   0.001
  0.000   0.001  -0.000  -0.002   0.000   0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   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 ----------------------------------------


    FORLOC:  cpu time      0.0044: real time      0.0044
    FORNL :  cpu time      0.3222: real time      0.3230
    STRESS:  cpu time      3.0994: real time      3.1067
    FORCOR:  cpu time      0.4253: real time      0.4263
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1016.59984  1016.59984  1016.59984
  Ewald    -134.47479 -1774.14654 -4993.95568  -963.15737  -594.95045 -2338.82819
  Hartree 22769.16471 21417.94874 18658.46967  -973.84633  -526.90123 -2294.41364
  E(xc)   -4579.31064 -4579.32633 -4578.04883    -0.50628     0.35471    -0.32958
  Local  -38036.24781-35044.60837-29076.28939  1942.93363  1117.87999  4634.11550
  n-local   443.10061   430.24991   416.36000     7.51663    -3.89436     3.05450
  augment  3752.07084  3752.47689  3755.15313    -1.22440     0.78752    -0.82428
  Kinetic 14769.02856 14780.83213 14801.57648   -11.79289     6.72882    -2.75049
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06867     0.02627    -0.13478    -0.07701     0.00500     0.02383
  in kB      -0.04887     0.01870    -0.09590    -0.05480     0.00356     0.01695
  external pressure =       -0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2251.66
      direct lattice vectors                 reciprocal lattice vectors
    13.720613159  0.213879624  0.078448104     0.072241726  0.041180511 -0.000107750
    -6.675896962 11.711017773 -0.117184660    -0.001323261  0.084642073  0.000672262
     0.082870755 -0.109031647 13.890905772    -0.000419144  0.000481482  0.071995826

  length of vectors
    13.722504292 13.480699899 13.891580854     0.083154754  0.084655086  0.071998656


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.714E+03 0.270E+03 -.606E+03   0.714E+03 -.265E+03 0.602E+03   -.298E+00 -.517E+01 0.385E+01
   -.578E+02 0.265E+03 0.249E+03   0.512E+02 -.264E+03 -.246E+03   0.664E+01 -.141E+01 -.214E+01
   -.509E+02 -.258E+03 -.172E+03   0.504E+02 0.269E+03 0.174E+03   0.522E+00 -.112E+02 -.199E+01
   -.176E+03 -.275E+03 0.216E+03   0.176E+03 0.278E+03 -.215E+03   -.230E+00 -.319E+01 -.705E+00
   0.260E+03 0.183E+03 -.768E+01   -.257E+03 -.186E+03 0.287E+01   -.313E+01 0.251E+01 0.481E+01
   -.322E+02 -.264E+03 -.222E+03   0.301E+02 0.263E+03 0.225E+03   0.205E+01 0.379E+00 -.216E+01
   -.262E+03 -.154E+03 0.239E+03   0.265E+03 0.155E+03 -.240E+03   -.221E+01 -.118E+01 0.141E+01
   -.233E+02 0.372E+03 0.292E+03   0.133E+02 -.364E+03 -.283E+03   0.993E+01 -.806E+01 -.822E+01
   0.115E+02 0.314E+03 0.195E+03   -.102E+02 -.312E+03 -.193E+03   -.132E+01 -.177E+01 -.177E+01
   -.136E+03 -.141E+03 0.105E+03   0.135E+03 0.135E+03 -.108E+03   0.733E+00 0.641E+01 0.296E+01
   0.397E+02 0.243E+03 0.128E+03   -.270E+02 -.244E+03 -.129E+03   -.128E+02 0.134E+01 0.102E+01
   -.232E+03 -.819E+02 -.258E+03   0.239E+03 0.739E+02 0.256E+03   -.650E+01 0.800E+01 0.260E+01
   0.450E+01 -.267E+03 -.175E+03   -.103E+02 0.264E+03 0.176E+03   0.583E+01 0.325E+01 -.286E+00
   0.239E+03 -.244E+02 0.276E+03   -.240E+03 0.266E+02 -.268E+03   0.938E+00 -.228E+01 -.853E+01
   -.260E+03 -.135E+03 0.189E+03   0.259E+03 0.135E+03 -.196E+03   0.119E+01 0.177E+00 0.741E+01
   0.355E+02 0.263E+03 0.309E+03   -.313E+02 -.269E+03 -.310E+03   -.427E+01 0.552E+01 0.598E+00
   -.507E+02 0.130E+02 -.272E+03   0.512E+02 -.155E+02 0.276E+03   -.557E+00 0.251E+01 -.452E+01
   -.303E+03 0.137E+03 -.230E+03   0.302E+03 -.141E+03 0.222E+03   0.753E+00 0.392E+01 0.811E+01
   0.259E+03 -.323E+02 0.317E+03   -.259E+03 0.361E+02 -.305E+03   0.220E+00 -.384E+01 -.125E+02
   0.360E+03 -.141E+03 0.155E+03   -.349E+03 0.139E+03 -.162E+03   -.106E+02 0.204E+01 0.739E+01
   -.293E+02 -.287E+03 -.236E+03   0.184E+02 0.289E+03 0.238E+03   0.108E+02 -.205E+01 -.214E+01
   0.185E+03 0.163E+03 -.166E+03   -.186E+03 -.156E+03 0.170E+03   0.167E+01 -.723E+01 -.457E+01
   0.159E+02 -.307E+03 -.306E+03   -.159E+02 0.304E+03 0.293E+03   0.472E-01 0.257E+01 0.121E+02
   0.135E+03 0.527E+02 -.926E+02   -.137E+03 -.516E+02 0.979E+02   0.260E+01 -.113E+01 -.551E+01
   0.886E+02 0.104E+03 -.636E+02   -.854E+02 -.108E+03 0.603E+02   -.332E+01 0.419E+01 0.347E+01
   -.417E+02 -.153E+03 -.670E+02   0.468E+02 0.155E+03 0.632E+02   -.526E+01 -.285E+01 0.409E+01
   0.770E+02 -.131E+03 0.114E+03   -.810E+02 0.134E+03 -.110E+03   0.411E+01 -.304E+01 -.387E+01
   0.986E+02 -.884E+02 0.113E+03   -.985E+02 0.888E+02 -.119E+03   -.161E-01 -.420E+00 0.586E+01
   -.516E+02 0.276E+02 -.131E+03   0.523E+02 -.264E+02 0.137E+03   -.715E+00 -.120E+01 -.656E+01
   -.939E+02 0.137E+03 -.101E+03   0.899E+02 -.135E+03 0.954E+02   0.415E+01 -.161E+01 0.539E+01
   -.678E+02 0.893E+02 -.120E+03   0.672E+02 -.899E+02 0.118E+03   0.609E+00 0.614E+00 0.173E+01
   0.761E+02 0.101E+03 0.133E+03   -.765E+02 -.101E+03 -.127E+03   0.384E+00 -.332E+00 -.547E+01
   -.112E+03 -.626E+02 0.102E+03   0.108E+03 0.669E+02 -.100E+03   0.350E+01 -.446E+01 -.224E+01
   -.775E+02 -.895E+01 0.544E+02   0.786E+02 0.601E+01 -.537E+02   -.121E+01 0.309E+01 -.693E+00
   0.138E+03 -.160E+01 -.101E+03   -.132E+03 -.360E+01 0.996E+02   -.577E+01 0.543E+01 0.155E+01
   0.510E+02 -.750E+02 0.889E+02   -.496E+02 0.746E+02 -.953E+02   -.142E+01 0.390E+00 0.669E+01
   0.746E+02 0.972E+02 -.611E+02   -.729E+02 -.927E+02 0.630E+02   -.179E+01 -.469E+01 -.196E+01
   -.147E+03 0.222E+03 -.143E+03   0.187E+03 -.220E+03 0.144E+03   -.394E+02 -.213E+01 -.105E+01
   -.220E+03 0.221E+03 -.105E+03   0.239E+03 -.239E+03 0.102E+03   -.188E+02 0.174E+02 0.339E+01
   0.113E+03 -.130E+03 -.331E+03   -.959E+02 0.140E+03 0.357E+03   -.172E+02 -.104E+02 -.266E+02
   -.638E+02 -.244E+03 0.360E+03   0.779E+02 0.249E+03 -.386E+03   -.143E+02 -.472E+01 0.259E+02
   0.240E+03 -.203E+02 0.370E+03   -.250E+03 0.404E+02 -.396E+03   0.980E+01 -.202E+02 0.259E+02
   0.797E+01 -.876E+02 -.291E+03   0.142E+02 0.101E+03 0.316E+03   -.222E+02 -.133E+02 -.244E+02
   -.849E+02 -.114E+03 0.277E+03   0.105E+03 0.944E+02 -.294E+03   -.206E+02 0.197E+02 0.171E+02
   0.725E+02 -.178E+03 -.185E+03   -.429E+02 0.197E+03 0.188E+03   -.297E+02 -.181E+02 -.369E+01
   0.259E+03 -.227E+03 0.151E+03   -.279E+03 0.245E+03 -.152E+03   0.204E+02 -.178E+02 0.103E+01
   0.160E+03 -.169E+03 0.920E+02   -.173E+03 0.190E+03 -.873E+02   0.136E+02 -.207E+02 -.469E+01
   -.207E+03 -.975E+02 -.972E+02   0.219E+03 0.809E+02 0.105E+03   -.123E+02 0.167E+02 -.771E+01
   -.662E+02 -.128E+03 0.330E+03   0.895E+02 0.117E+03 -.353E+03   -.234E+02 0.114E+02 0.226E+02
   0.811E+02 0.760E+02 -.342E+03   -.993E+02 -.573E+02 0.364E+03   0.182E+02 -.187E+02 -.226E+02
   -.541E+02 0.132E+03 0.299E+03   0.305E+02 -.147E+03 -.318E+03   0.237E+02 0.146E+02 0.195E+02
   0.805E+02 0.138E+03 -.379E+03   -.993E+02 -.126E+03 0.410E+03   0.189E+02 -.116E+02 -.302E+02
   -.557E+02 0.105E+03 0.163E+03   0.349E+02 -.112E+03 -.170E+03   0.209E+02 0.688E+01 0.690E+01
   0.104E+03 0.125E+03 -.329E+03   -.123E+03 -.112E+03 0.350E+03   0.194E+02 -.129E+02 -.212E+02
   0.122E+03 0.161E+03 0.451E+03   -.127E+03 -.171E+03 -.476E+03   0.475E+01 0.962E+01 0.253E+02
   -.132E+03 -.831E+02 -.199E+03   0.128E+03 0.818E+02 0.219E+03   0.379E+01 0.134E+01 -.200E+02
   -.243E+02 -.138E+03 -.120E+03   0.178E+02 0.140E+03 0.128E+03   0.653E+01 -.229E+01 -.863E+01
   0.347E+03 0.110E+03 0.174E+03   -.370E+03 -.139E+03 -.182E+03   0.233E+02 0.297E+02 0.798E+01
   -.773E+02 0.499E+03 0.250E+02   0.942E+02 -.528E+03 -.171E+02   -.169E+02 0.294E+02 -.793E+01
   -.351E+03 -.218E+03 -.188E+02   0.360E+03 0.231E+03 0.378E+02   -.957E+01 -.134E+02 -.191E+02
   0.325E+03 0.898E+02 0.153E+03   -.349E+03 -.116E+03 -.155E+03   0.237E+02 0.259E+02 0.178E+01
   -.164E+03 0.265E+03 0.223E+02   0.199E+03 -.280E+03 -.202E+02   -.351E+02 0.153E+02 -.213E+01
   0.382E+03 -.143E+03 -.916E+02   -.407E+03 0.132E+03 0.116E+03   0.248E+02 0.106E+02 -.249E+02
   -.558E+02 0.384E+03 -.767E+02   0.775E+02 -.400E+03 0.954E+02   -.218E+02 0.162E+02 -.187E+02
   0.675E+02 -.419E+03 0.807E+02   -.907E+02 0.433E+03 -.104E+03   0.234E+02 -.144E+02 0.238E+02
   -.257E+03 0.138E+03 -.331E+02   0.283E+03 -.129E+03 0.146E+02   -.258E+02 -.896E+01 0.186E+02
   0.181E+03 -.358E+03 -.259E+02   -.214E+03 0.373E+03 0.167E+02   0.332E+02 -.149E+02 0.929E+01
   0.788E+02 -.363E+03 0.311E+02   -.107E+03 0.381E+03 -.456E+02   0.282E+02 -.184E+02 0.145E+02
   -.318E+03 -.323E+03 -.258E+03   0.331E+03 0.341E+03 0.276E+03   -.130E+02 -.181E+02 -.178E+02
   -.377E+03 0.225E+02 -.555E+02   0.404E+03 -.114E+01 0.483E+02   -.269E+02 -.215E+02 0.713E+01
   0.340E+03 0.241E+03 0.538E+01   -.341E+03 -.267E+03 -.890E+01   0.114E+01 0.267E+02 0.353E+01
   0.919E+02 0.196E+03 0.140E+03   -.930E+02 -.201E+03 -.150E+03   0.109E+01 0.504E+01 0.987E+01
   0.306E+02 0.199E+03 0.139E+03   -.513E+02 -.190E+03 -.135E+03   0.208E+02 -.937E+01 -.424E+01
   -.986E+02 -.275E+03 -.262E+03   0.108E+03 0.286E+03 0.271E+03   -.948E+01 -.107E+02 -.965E+01
   -.722E+02 -.312E+03 -.405E+03   0.735E+02 0.327E+03 0.424E+03   -.129E+01 -.153E+02 -.198E+02
   0.221E+03 0.171E+03 -.304E+03   -.251E+03 -.155E+03 0.324E+03   0.303E+02 -.161E+02 -.203E+02
   -.108E+03 0.192E+03 0.392E+03   0.962E+02 -.203E+03 -.423E+03   0.115E+02 0.113E+02 0.313E+02
   -.133E+03 -.283E+03 0.388E+03   0.148E+03 0.286E+03 -.418E+03   -.151E+02 -.256E+01 0.298E+02
   0.977E+02 0.323E+03 -.269E+03   -.110E+03 -.327E+03 0.300E+03   0.119E+02 0.409E+01 -.316E+02
   0.579E+02 0.378E+03 0.262E+03   -.593E+02 -.398E+03 -.273E+03   0.136E+01 0.195E+02 0.111E+02
   0.158E+03 0.886E+02 -.292E+03   -.172E+03 -.971E+02 0.325E+03   0.142E+02 0.850E+01 -.331E+02
   -.886E+02 -.715E+02 0.312E+03   0.107E+03 0.496E+02 -.336E+03   -.183E+02 0.220E+02 0.244E+02
   -.348E+03 -.917E+02 0.452E+03   0.367E+03 0.928E+02 -.477E+03   -.185E+02 -.114E+01 0.248E+02
   -.124E+01 -.205E+03 -.371E+03   0.257E+02 0.210E+03 0.401E+03   -.246E+02 -.480E+01 -.307E+02
   0.872E+02 0.309E+03 0.464E+03   -.938E+02 -.323E+03 -.488E+03   0.658E+01 0.140E+02 0.245E+02
   0.153E+03 -.460E+02 0.327E+03   -.142E+03 0.678E+02 -.345E+03   -.103E+02 -.219E+02 0.176E+02
   -.767E+02 -.567E+02 -.409E+03   0.674E+02 0.368E+02 0.432E+03   0.932E+01 0.200E+02 -.235E+02
   0.275E+03 -.919E+02 0.227E+03   -.275E+03 0.120E+03 -.232E+03   0.766E-01 -.281E+02 0.453E+01
   0.710E+02 0.529E+02 0.309E+03   -.531E+02 -.338E+02 -.324E+03   -.179E+02 -.191E+02 0.149E+02
   -.116E+03 -.306E+02 -.339E+03   0.104E+03 0.106E+02 0.359E+03   0.121E+02 0.201E+02 -.199E+02
   -.251E+03 0.112E+03 -.267E+03   0.251E+03 -.139E+03 0.281E+03   0.428E+00 0.269E+02 -.135E+02
   0.325E+03 -.348E+03 0.122E+03   -.344E+03 0.365E+03 -.131E+03   0.195E+02 -.171E+02 0.900E+01
   0.176E+03 -.382E+03 0.754E+02   -.182E+03 0.403E+03 -.785E+02   0.624E+01 -.214E+02 0.316E+01
   0.507E+02 0.147E+03 -.174E+03   -.406E+02 -.145E+03 0.170E+03   -.101E+02 -.276E+01 0.386E+01
   -.133E+03 -.534E+02 -.202E+03   0.131E+03 0.518E+02 0.197E+03   0.136E+01 0.154E+01 0.405E+01
   0.849E+02 0.148E+03 -.391E+02   -.849E+02 -.139E+03 0.127E+02   0.400E-01 -.905E+01 0.265E+02
   0.293E+03 0.201E+03 -.111E+03   -.315E+03 -.214E+03 0.899E+02   0.219E+02 0.131E+02 0.214E+02
   -.314E+03 -.281E+02 -.764E+02   0.333E+03 0.345E+02 0.514E+02   -.182E+02 -.636E+01 0.251E+02
   -.353E+03 -.323E+02 -.172E+02   0.370E+03 0.460E+02 -.115E+02   -.170E+02 -.137E+02 0.288E+02
   0.116E+03 -.353E+03 -.599E+02   -.123E+03 0.376E+03 0.348E+02   0.648E+01 -.231E+02 0.251E+02
   0.318E+03 0.445E+01 0.421E+02   -.335E+03 -.147E+02 -.144E+02   0.174E+02 0.103E+02 -.278E+02
   0.141E+02 0.167E+03 0.603E+02   -.126E+02 -.173E+03 -.316E+02   -.146E+01 0.633E+01 -.287E+02
   0.346E+03 0.720E+02 0.204E+03   -.365E+03 -.843E+02 -.201E+03   0.190E+02 0.124E+02 -.298E+01
   0.280E+03 0.386E+02 -.907E+00   -.308E+03 -.504E+02 -.246E+01   0.277E+02 0.118E+02 0.338E+01
   -.304E+03 0.357E+03 -.974E+02   0.319E+03 -.376E+03 0.105E+03   -.148E+02 0.190E+02 -.776E+01
   -.160E+03 0.490E+03 -.385E+02   0.165E+03 -.515E+03 0.442E+02   -.497E+01 0.246E+02 -.573E+01
   -.184E+03 -.192E+03 0.739E+02   0.194E+03 0.193E+03 -.481E+02   -.977E+01 -.905E+00 -.259E+02
   -.237E+03 -.233E+03 0.480E+02   0.256E+03 0.248E+03 -.277E+02   -.185E+02 -.149E+02 -.203E+02
   0.446E+02 0.457E+01 -.886E+02   -.545E+02 -.174E+02 0.918E+02   0.993E+01 0.128E+02 -.313E+01
 -----------------------------------------------------------------------------------------------
   -.484E+01 0.603E+00 0.739E+01   -.902E-12 -.291E-12 -.124E-11   0.485E+01 -.573E+00 -.738E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.71049      3.93780      9.57282        -0.103805     -0.004738      0.077628
     -1.31546      5.17546      7.50809         0.044094     -0.016630      0.052511
     12.14514      2.97726      1.36351         0.022300     -0.042587      0.004394
      3.16418      7.77921      7.77049        -0.007683     -0.020020     -0.009862
      4.00804      3.91414      6.09772         0.003232     -0.026446     -0.004083
     -1.28905     10.36527     10.58954        -0.009694      0.008889      0.028134
      8.40264      6.70119      3.08232         0.010814      0.010940      0.021281
      8.37971      1.53341      3.09075         0.000281     -0.018505      0.004636
      8.56474      9.04090     12.57454        -0.023950      0.001348      0.006320
     -3.79140     11.41107     12.40035        -0.010160     -0.015708      0.007626
      5.50512      8.83903     12.39501        -0.016993      0.015818      0.027593
      8.52017      9.30985      1.71750         0.012154     -0.016332     -0.026809
      1.61080      2.86001      1.43037         0.016989     -0.100995     -0.064564
     -1.40692      2.56694     12.18538         0.019663      0.003667     -0.028436
      9.86848      4.22682      3.19245        -0.000663      0.006355      0.019218
      5.43544      1.51548      2.87287         0.000877     -0.027741     -0.022546
      1.56449      5.10542     10.81892        -0.002898     -0.011125      0.002847
      8.61827      1.29461      6.11017        -0.000600     -0.010202     -0.021754
     -1.24642     10.48942      7.51164         0.008452      0.009223     -0.009041
      5.46778      6.86837      3.17401        -0.004256     -0.030348      0.007792
      1.71572     10.52185     10.81842        -0.008139     -0.030548     -0.016598
     -2.76557      7.82268     10.55122        -0.009680      0.000909     -0.009853
      8.55291      6.47915      6.24086         0.040210     -0.028701     -0.008513
     -1.46488      5.06744     10.65187        -0.013054     -0.004856      0.000105
      5.57794      1.43531      6.10709        -0.022665      0.013799      0.016874
      5.58403      6.59072      6.33015        -0.016611      0.016611      0.046422
     -2.85151      7.75521      7.37529        -0.041476     -0.005583     -0.039984
      3.81036      4.15156      3.02099         0.008837     -0.021609      0.007549
      3.09900      7.75716     10.94719        -0.016663      0.021052      0.021160
     10.17737      4.03123      6.31419         0.002065      0.010265     -0.001851
      2.98425      0.15129      1.74745        -0.021691     -0.005705     -0.041871
      1.65030      5.23407      7.56612        -0.047107      0.004275     -0.034706
      1.87135     10.41103      7.60196        -0.028950      0.020389     -0.009388
      1.83103      2.52527     12.22976        -0.022457      0.025146     -0.028433
      5.29668      9.37457      1.56456         0.008628      0.001942     -0.030216
      4.18689     11.67631     12.10918        -0.006809     -0.006837      0.025560
     10.78939      0.35169      1.36278         0.001046      0.003008     -0.021832
     12.02717      1.21782      1.35868        -0.006303      0.018359      0.002045
     -1.31045      8.73521     10.43675        -0.000989     -0.012508     -0.002170
     -0.09008      5.27419     11.28336         0.026966      0.007442      0.009110
     -1.83301      6.58639      6.93215        -0.007728      0.028496     -0.004364
      2.10339      6.66197      7.15578         0.040143      0.008207      0.000103
      6.96928      1.69827      6.67238        -0.006183     -0.006291      0.005992
      4.98387     10.43510     11.82135         0.015403     -0.013189     -0.013538
      6.73433      9.76682      1.68143        -0.015445      0.000088      0.013231
     -5.21534     10.45428     12.44906        -0.001913     -0.008470     -0.003267
      8.55505      3.09745      3.29052         0.016545      0.025032     -0.007564
      5.08107      5.10362      6.35224        -0.016496      0.034428      0.013938
      4.78567      3.13020      2.47461         0.006542      0.007448      0.001147
      2.33124      8.96937     11.39900         0.001208      0.027422     -0.001476
      0.46318     10.10595      7.13617         0.005609      0.009461     -0.015783
      9.27148      5.04814      7.01289        -0.010314      0.003288      0.006846
      0.31314      2.41431     12.06351         0.022367      0.018913      0.012513
      2.10694      1.35828      2.12867         0.016251     -0.015528      0.010364
      6.92466      6.53033      2.40417        -0.001457      0.003102     -0.008645
     11.19684      3.38950      2.53150         0.009943      0.010874      0.008719
     -2.46991     10.83048     11.53137         0.004438      0.002139     -0.020093
     -1.95880      3.65791     10.91026        -0.001085     -0.006841      0.018704
     -2.13966      3.89166      6.99646        -0.008060     -0.006076      0.000298
      4.64116      7.36116      7.30532         0.044985      0.012774     -0.001003
      5.01853      0.09399      6.51517        -0.002331      0.018961     -0.004344
      4.53024      7.74876     11.40560        -0.019709     -0.010445     -0.018962
      4.78956      8.39042      2.59964        -0.015607      0.010018      0.005960
      4.29448      0.26545      2.54309         0.031176      0.017641      0.007648
     -4.08590      7.59837      6.50466         0.026439      0.005517      0.014867
      2.33033      3.65742     11.29626         0.000035     -0.009374      0.016670
      2.45597      4.09755      2.36566         0.014384      0.024516      0.023921
      2.85060     11.71647     11.41560         0.012793      0.014653     -0.016905
      8.79205      8.25666      3.03855        -0.002192     -0.014898      0.011298
      2.47080     11.64199      6.97153         0.006249     -0.000775     -0.002863
      2.59897      4.22628      6.90063         0.006145     -0.033623      0.001629
     -4.13260      8.27632     11.39246         0.006750      0.001218     -0.008925
      9.59025      0.93049      2.04129         0.011418     -0.007883     -0.017744
     -0.05583      3.06841      1.56970         0.012038      0.002140      0.000760
      0.12856     10.83781     11.20977        -0.010716      0.008430      0.015095
     -2.42958      6.13022     11.04570         0.002921     -0.004218      0.010897
      0.25458      5.00320      6.95800        -0.004472      0.004552      0.012465
      2.77370      9.18857      7.11291        -0.001873     -0.023336     -0.010650
      4.59979      2.54762      6.72038         0.025614      0.000272     -0.012126
      7.10368      8.44441     12.20969         0.019646     -0.007921     -0.010942
      4.42618     10.70289      1.93425        -0.001045     -0.020127      0.011247
      2.50934      1.26587     11.78152        -0.012269      0.005073      0.001054
      9.50510      5.72116      2.45706         0.002859     -0.008359     -0.009790
      6.93536      6.66768      6.97394        -0.051034     -0.000170      0.009316
      7.01843      1.16316      2.34466         0.002058      0.012111     -0.004816
     -2.13987      9.04676      7.04595         0.004395      0.006292      0.008813
      2.40847      6.48862     11.38026         0.003105      0.000861      0.007179
      4.31707      5.56917      2.99244         0.028840      0.035478      0.015150
     11.65372      1.19942     11.93556         0.012179      0.013181     -0.012560
     -4.41390     10.60386      2.04769         0.017568      0.026098      0.003855
      9.68660      2.61574      6.53587         0.003360      0.004719     -0.007675
     11.74910      3.27289     13.78703        -0.019525      0.014833     -0.009877
     -1.43346     11.00865      9.09732         0.009302      0.011550     -0.009162
     -1.20104      5.17092      9.09704         0.000316      0.008986     -0.043944
      3.09370      7.74144      9.36052        -0.008303      0.001723     -0.035462
      5.53106      1.67085      4.62743         0.002465     -0.001192      0.021836
      4.83717      8.97055      0.17634         0.010276      0.000623     -0.017378
      3.31984      0.20804      0.26778        -0.007078     -0.003786      0.009861
     10.46604      4.40755      4.89607        -0.003513      0.009279     -0.028852
      5.40952      7.15284      4.95529         0.010745      0.019154     -0.026285
     -3.19061      7.52793      8.81845         0.010294     -0.001639      0.026668
      1.64499      5.08602      9.04483         0.000751      0.000385      0.023713
      3.56970      3.80219      4.56398        -0.004502     -0.018609      0.017758
      3.76904     11.62472     13.67002        -0.000406      0.003585      0.011646
     -4.81207      8.48599      0.09722        -0.014987     -0.001263     -0.002320
      8.61574      0.76619      4.48677        -0.000457      0.011607     -0.018770
      2.03461     10.43829      9.09578        -0.018904     -0.003154      0.022555
      2.19509      2.92760     13.65543         0.010734     -0.003949      0.045561
      8.18054      6.21502      4.63074        -0.003992      0.004273      0.000509
 -----------------------------------------------------------------------------------
    total drift:                                0.017951      0.029989      0.005495


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.75853128 eV

  energy  without entropy=    -1002.75853128  energy(sigma->0) =    -1002.75853128
 
 d Force = 0.9582478E-04[ 0.114E-03, 0.777E-04]  d Energy = 0.1381397E-03-0.423E-04
 d Force = 0.1262214E-01[ 0.125E-01, 0.128E-01]  d Ewald  =-0.8636802E-02 0.213E-01


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


    POTLOK:  cpu time      2.3401: real time      2.3456


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


 stress matrix after NEB project (eV)
     -0.06867     -0.07578      0.02383
     -0.07701      0.02627      0.00319
      0.02516      0.00500     -0.13478
  FORCES: max atom, RMS     0.129708    0.033440
  FORCE total and by dimension    0.349121    0.103805
  Stress total and by dimension    0.190998    0.134778


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


    WAVPRE:  cpu time      0.0194: real time      0.0197
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44648.99 KBytes
  max/ min on nodes  :       1763.33        978.78

    ORTHCH:  cpu time      0.1807: real time      0.1811
    POTLOK:  cpu time      2.3108: real time      2.3163
    EDDIAG:  cpu time      0.5608: real time      0.5621
     LOOP+:  cpu time    150.8419: real time    151.2215


--------------------------------------- Ionic step        8  -------------------------------------------




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


    TRIAL :  cpu time      2.7997: real time      2.8063
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8080: real time      2.8146

 eigenvalue-minimisations  :  2780
 total energy-change (2. order) : 0.5210411E-03  (-0.1944364E-01)
 number of electron     770.9999743 magnetization       1.0000000
 augmentation part      164.1456552 magnetization      -0.0677514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60904486
  Ewald energy   TEWEN  =     -6902.21277612
  -Hartree energ DENC   =    -62845.82363024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69263365
  PAW double counting   =     84642.22421825   -92075.57337456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.95096769
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75801026 eV

  energy without entropy =    -1002.75801026  energy(sigma->0) =    -1002.75801026


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




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


    TRIAL :  cpu time      3.4625: real time      3.4707
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4635: real time      3.4721

 eigenvalue-minimisations  :  3630
 total energy-change (2. order) :-0.5759028E-03  (-0.5759026E-03)
 number of electron     770.9999743 magnetization       1.0000000
 augmentation part      164.1456552 magnetization      -0.0677514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60904486
  Ewald energy   TEWEN  =     -6902.21277612
  -Hartree energ DENC   =    -62845.82363024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69263365
  PAW double counting   =     84642.22421825   -92075.57337456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.95154360
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75858616 eV

  energy without entropy =    -1002.75858616  energy(sigma->0) =    -1002.75858616


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




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


    TRIAL :  cpu time      3.5977: real time      3.6062
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5989: real time      3.6075

 eigenvalue-minimisations  :  3850
 total energy-change (2. order) :-0.3112092E-04  (-0.3112093E-04)
 number of electron     770.9999743 magnetization       1.0000000
 augmentation part      164.1456552 magnetization      -0.0677514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60904486
  Ewald energy   TEWEN  =     -6902.21277612
  -Hartree energ DENC   =    -62845.82363024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69263365
  PAW double counting   =     84642.22421825   -92075.57337456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.95157472
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75861728 eV

  energy without entropy =    -1002.75861728  energy(sigma->0) =    -1002.75861728


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




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


    TRIAL :  cpu time      3.6027: real time      3.6112
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.6036: real time      3.6126

 eigenvalue-minimisations  :  3850
 total energy-change (2. order) :-0.1782537E-05  (-0.1782446E-05)
 number of electron     770.9999743 magnetization       1.0000000
 augmentation part      164.1456552 magnetization      -0.0677514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60904486
  Ewald energy   TEWEN  =     -6902.21277612
  -Hartree energ DENC   =    -62845.82363024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69263365
  PAW double counting   =     84642.22421825   -92075.57337456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.95157650
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75861906 eV

  energy without entropy =    -1002.75861906  energy(sigma->0) =    -1002.75861906


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




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


    TRIAL :  cpu time      3.1537: real time      3.1611
    CORREC:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1558: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      3.3107: real time      3.3188

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.2557645E-06  (-0.2561396E-06)
 number of electron     770.9999736 magnetization       1.0000000
 augmentation part      164.1457903 magnetization      -0.0676500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60904486
  Ewald energy   TEWEN  =     -6902.21277612
  -Hartree energ DENC   =    -62845.82363024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69263365
  PAW double counting   =     84642.22421825   -92075.57337456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.95157676
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75861932 eV

  energy without entropy =    -1002.75861932  energy(sigma->0) =    -1002.75861932


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




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


    POTLOK:  cpu time      0.4807: real time      0.4818
    SETDIJ:  cpu time      1.7834: real time      1.7876
    TRIAL :  cpu time      2.0342: real time      2.0393
    CORREC:  cpu time      3.2576: real time      3.2655
    CHARGE:  cpu time      0.1575: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time      7.7143: real time      7.7334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2204966E-04  (-0.4139186E-05)
 number of electron     770.9999736 magnetization       1.0000000
 augmentation part      164.1460009 magnetization      -0.0676412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60904486
  Ewald energy   TEWEN  =     -6902.21277612
  -Hartree energ DENC   =    -62845.53671352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67520493
  PAW double counting   =     84642.88662876   -92076.25422056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.20260722
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75859727 eV

  energy without entropy =    -1002.75859727  energy(sigma->0) =    -1002.75859727


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




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


    POTLOK:  cpu time      0.4623: real time      0.4634
    SETDIJ:  cpu time      1.8691: real time      1.8735
    TRIAL :  cpu time      2.0471: real time      2.0522
    CORREC:  cpu time      3.2621: real time      3.2700
    CHARGE:  cpu time      0.1568: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      7.7986: real time      7.8175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3487614E-05  (-0.3783407E-04)
 number of electron     770.9999736 magnetization       1.0000000
 augmentation part      164.1456482 magnetization      -0.0676250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60904486
  Ewald energy   TEWEN  =     -6902.21277612
  -Hartree energ DENC   =    -62845.58909853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67777790
  PAW double counting   =     84642.90263563   -92076.28809987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.13492622
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75860076 eV

  energy without entropy =    -1002.75860076  energy(sigma->0) =    -1002.75860076


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




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


    POTLOK:  cpu time      0.4420: real time      0.4431
    SETDIJ:  cpu time      1.8680: real time      1.8724
    TRIAL :  cpu time      2.0115: real time      2.0165
    CORREC:  cpu time      3.2686: real time      3.2766
    CHARGE:  cpu time      0.1566: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time      7.7481: real time      7.7669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2469943E-04  (-0.1098228E-04)
 number of electron     770.9999736 magnetization       1.0000000
 augmentation part      164.1463595 magnetization      -0.0676304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60904486
  Ewald energy   TEWEN  =     -6902.21277612
  -Hartree energ DENC   =    -62845.66963908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68797927
  PAW double counting   =     84642.35078865   -92075.65995060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.14091404
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75862546 eV

  energy without entropy =    -1002.75862546  energy(sigma->0) =    -1002.75862546


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4422: real time      0.4433
    SETDIJ:  cpu time      1.9051: real time      1.9096
    TRIAL :  cpu time      2.0290: real time      2.0340
    CORREC:  cpu time      3.3405: real time      3.3487
    CHARGE:  cpu time      0.1605: real time      0.1609
    --------------------------------------------
      LOOP:  cpu time      7.8786: real time      7.8978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8150702E-05  (-0.5075491E-05)
 number of electron     770.9999736 magnetization       1.0000000
 augmentation part      164.1462535 magnetization      -0.0676623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60904486
  Ewald energy   TEWEN  =     -6902.21277612
  -Hartree energ DENC   =    -62845.77766192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69194591
  PAW double counting   =     84642.50363480   -92075.87738180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.97228094
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75863361 eV

  energy without entropy =    -1002.75863361  energy(sigma->0) =    -1002.75863361


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4426: real time      0.4437
    SETDIJ:  cpu time      1.8798: real time      1.8842
    TRIAL :  cpu time      2.0148: real time      2.0198
    CORREC:  cpu time      3.3157: real time      3.3238
    CHARGE:  cpu time      0.1708: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      7.8247: real time      7.8441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4935006E-05  (-0.3405669E-05)
 number of electron     770.9999736 magnetization       1.0000000
 augmentation part      164.1463231 magnetization      -0.0676761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60904486
  Ewald energy   TEWEN  =     -6902.21277612
  -Hartree energ DENC   =    -62845.71346385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68887435
  PAW double counting   =     84642.47520049   -92075.83311603
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.04924383
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75863854 eV

  energy without entropy =    -1002.75863854  energy(sigma->0) =    -1002.75863854


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5231: real time      0.5244
    SETDIJ:  cpu time      1.8780: real time      1.8824
    TRIAL :  cpu time      2.0170: real time      2.0220
    CORREC:  cpu time      3.2801: real time      3.2881
    CHARGE:  cpu time      0.1567: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time      7.8560: real time      7.8754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3117864E-05  (-0.1453069E-05)
 number of electron     770.9999736 magnetization       1.0000000
 augmentation part      164.1463535 magnetization      -0.0676681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60904486
  Ewald energy   TEWEN  =     -6902.21277612
  -Hartree energ DENC   =    -62845.67948234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68664661
  PAW double counting   =     84642.52047576   -92075.88362857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.07576346
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75864166 eV

  energy without entropy =    -1002.75864166  energy(sigma->0) =    -1002.75864166


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4455: real time      0.4466
    SETDIJ:  cpu time      1.8537: real time      1.8581
    TRIAL :  cpu time      2.0269: real time      2.0319
    CORREC:  cpu time      3.3640: real time      3.3721
    CHARGE:  cpu time      0.1807: real time      0.1812
    --------------------------------------------
      LOOP:  cpu time      7.8718: real time      7.8913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6284245E-06  (-0.5123743E-06)
 number of electron     770.9999736 magnetization       1.0000000
 augmentation part      164.1461863 magnetization      -0.0676572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60904486
  Ewald energy   TEWEN  =     -6902.21277612
  -Hartree energ DENC   =    -62845.68159960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68636403
  PAW double counting   =     84642.56217711   -92075.93287490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.06581927
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75864229 eV

  energy without entropy =    -1002.75864229  energy(sigma->0) =    -1002.75864229


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5195: real time      0.5207
    SETDIJ:  cpu time      1.9218: real time      1.9263
    TRIAL :  cpu time      2.0874: real time      2.0945
    CORREC:  cpu time      3.3632: real time      3.3728
    CHARGE:  cpu time      0.1572: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time      8.0504: real time      8.0733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3376626E-06  (-0.5126968E-06)
 number of electron     770.9999736 magnetization       1.0000000
 augmentation part      164.1460807 magnetization      -0.0676500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60904486
  Ewald energy   TEWEN  =     -6902.21277612
  -Hartree energ DENC   =    -62845.66669116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68572472
  PAW double counting   =     84642.55422819   -92075.91552302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.08949168
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75864263 eV

  energy without entropy =    -1002.75864263  energy(sigma->0) =    -1002.75864263


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




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4658: real time      0.4669
    SETDIJ:  cpu time      1.8524: real time      1.8568
    TRIAL :  cpu time      2.0147: real time      2.0197
    CORREC:  cpu time      3.2711: real time      3.2791
    CHARGE:  cpu time      0.1735: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time      7.7786: real time      7.7979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4489266E-07  (-0.3743086E-06)
 number of electron     770.9999736 magnetization       1.0000000
 augmentation part      164.1461084 magnetization      -0.0676572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60904486
  Ewald energy   TEWEN  =     -6902.21277612
  -Hartree energ DENC   =    -62845.66604326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68562735
  PAW double counting   =     84642.56665235   -92075.92602092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.09196844
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75864258 eV

  energy without entropy =    -1002.75864258  energy(sigma->0) =    -1002.75864258


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




--------------------------------------- Iteration      8(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4657: real time      0.4668
    SETDIJ:  cpu time      1.8749: real time      1.8793
    TRIAL :  cpu time      2.0123: real time      2.0173
    CORREC:  cpu time      2.7636: real time      2.7701
    CHARGE:  cpu time      0.1575: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time      7.2752: real time      7.2927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2879533E-06  ( 0.4759199E-06)
 number of electron     770.9999736 magnetization       1.0000000
 augmentation part      164.1459876 magnetization      -0.0676588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60904486
  Ewald energy   TEWEN  =     -6902.21277612
  -Hartree energ DENC   =    -62845.67439220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68592046
  PAW double counting   =     84642.58253217   -92075.94709562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.07871801
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75864287 eV

  energy without entropy =    -1002.75864287  energy(sigma->0) =    -1002.75864287


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




--------------------------------------- Iteration      8(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4446: real time      0.4457
    SETDIJ:  cpu time      1.8474: real time      1.8517
    TRIAL :  cpu time      2.0337: real time      2.0388
    CORREC:  cpu time      3.3602: real time      3.3684
    CHARGE:  cpu time      0.1571: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time      7.8439: real time      7.8634

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1253546E-05  (-0.1690635E-05)
 number of electron     770.9999736 magnetization       1.0000000
 augmentation part      164.1459370 magnetization      -0.0676707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60904486
  Ewald energy   TEWEN  =     -6902.21277612
  -Hartree energ DENC   =    -62845.65427296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68509255
  PAW double counting   =     84642.56396646   -92075.91941990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.10712060
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75864412 eV

  energy without entropy =    -1002.75864412  energy(sigma->0) =    -1002.75864412


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




--------------------------------------- Iteration      8(  17)  ---------------------------------------


    POTLOK:  cpu time      0.5016: real time      0.5028
    SETDIJ:  cpu time      1.8464: real time      1.8507
    TRIAL :  cpu time      2.0757: real time      2.0809
    CORREC:  cpu time      2.7807: real time      2.7873
    CHARGE:  cpu time      0.1832: real time      0.1836
    --------------------------------------------
      LOOP:  cpu time      7.3884: real time      7.4065

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1915047E-05  ( 0.5380844E-06)
 number of electron     770.9999736 magnetization       1.0000000
 augmentation part      164.1458979 magnetization      -0.0676685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60904486
  Ewald energy   TEWEN  =     -6902.21277612
  -Hartree energ DENC   =    -62845.65640082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68503647
  PAW double counting   =     84642.58910359   -92075.95076461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.09873101
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75864604 eV

  energy without entropy =    -1002.75864604  energy(sigma->0) =    -1002.75864604


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




--------------------------------------- Iteration      8(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4531: real time      0.4542
    SETDIJ:  cpu time      1.8795: real time      1.8839
    TRIAL :  cpu time      2.0346: real time      2.0397
    CORREC:  cpu time      2.8051: real time      2.8118
    CHARGE:  cpu time      0.1572: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time      7.3308: real time      7.3485

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8115894E-06  ( 0.4568288E-06)
 number of electron     770.9999736 magnetization       1.0000000
 augmentation part      164.1459005 magnetization      -0.0676666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60904486
  Ewald energy   TEWEN  =     -6902.21277612
  -Hartree energ DENC   =    -62845.64835283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68476068
  PAW double counting   =     84642.57505293   -92075.93278722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.11043075
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75864685 eV

  energy without entropy =    -1002.75864685  energy(sigma->0) =    -1002.75864685


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




--------------------------------------- Iteration      8(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4706: real time      0.4717
    SETDIJ:  cpu time      1.8531: real time      1.8575
    TRIAL :  cpu time      2.0138: real time      2.0188
    CORREC:  cpu time      3.3024: real time      3.3116
    CHARGE:  cpu time      0.1576: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      7.7986: real time      7.8190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1242093E-05  (-0.1840718E-06)
 number of electron     770.9999736 magnetization       1.0000000
 augmentation part      164.1459220 magnetization      -0.0676686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60904486
  Ewald energy   TEWEN  =     -6902.21277612
  -Hartree energ DENC   =    -62845.64821423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68484473
  PAW double counting   =     84642.56532707   -92075.92318802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.11052798
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75864809 eV

  energy without entropy =    -1002.75864809  energy(sigma->0) =    -1002.75864809


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




--------------------------------------- Iteration      8(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4439: real time      0.4451
    SETDIJ:  cpu time      1.8449: real time      1.8499
    TRIAL :  cpu time      2.0469: real time      2.0530
    CORREC:  cpu time      3.3568: real time      3.3663
    CHARGE:  cpu time      0.1583: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.8518: real time      7.8747

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1273584E-06  (-0.5703401E-06)
 number of electron     770.9999736 magnetization       1.0000000
 augmentation part      164.1459233 magnetization      -0.0676780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60904486
  Ewald energy   TEWEN  =     -6902.21277612
  -Hartree energ DENC   =    -62845.65317901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68505904
  PAW double counting   =     84642.56949251   -92075.92970897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.10342213
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75864822 eV

  energy without entropy =    -1002.75864822  energy(sigma->0) =    -1002.75864822


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




--------------------------------------- Iteration      8(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4880: real time      0.4891
    SETDIJ:  cpu time      1.8866: real time      1.8918
    TRIAL :  cpu time      2.0622: real time      2.0695
    CORREC:  cpu time      2.7775: real time      2.7853
    CHARGE:  cpu time      0.1578: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time      7.3735: real time      7.3955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6094633E-06  ( 0.8191302E-06)
 number of electron     770.9999736 magnetization       1.0000000
 augmentation part      164.1458502 magnetization      -0.0676900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60904486
  Ewald energy   TEWEN  =     -6902.21277612
  -Hartree energ DENC   =    -62845.65898719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68542347
  PAW double counting   =     84642.56396814   -92075.92614494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.09601865
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75864883 eV

  energy without entropy =    -1002.75864883  energy(sigma->0) =    -1002.75864883


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




--------------------------------------- Iteration      8(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4592: real time      0.4604
    SETDIJ:  cpu time      1.8729: real time      1.8781
    TRIAL :  cpu time      2.0791: real time      2.0853
    CORREC:  cpu time      2.8231: real time      2.8310
    CHARGE:  cpu time      0.1642: real time      0.1646
    --------------------------------------------
      LOOP:  cpu time      7.4003: real time      7.4211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1910856E-05  ( 0.2896214E-05)
 number of electron     770.9999736 magnetization       1.0000000
 augmentation part      164.1456738 magnetization      -0.0677062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60904486
  Ewald energy   TEWEN  =     -6902.21277612
  -Hartree energ DENC   =    -62845.65572814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68558277
  PAW double counting   =     84642.53413628   -92075.89283885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.10291315
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75865074 eV

  energy without entropy =    -1002.75865074  energy(sigma->0) =    -1002.75865074


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




--------------------------------------- Iteration      8(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4535: real time      0.4549
    SETDIJ:  cpu time      1.8586: real time      1.8637
    TRIAL :  cpu time      2.0889: real time      2.0950
    CORREC:  cpu time      2.8733: real time      2.8814
    CHARGE:  cpu time      0.1573: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time      7.4329: real time      7.4540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4025205E-05  ( 0.9045525E-06)
 number of electron     770.9999736 magnetization       1.0000000
 augmentation part      164.1456495 magnetization      -0.0677132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60904486
  Ewald energy   TEWEN  =     -6902.21277612
  -Hartree energ DENC   =    -62845.64225709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68565022
  PAW double counting   =     84642.46485663   -92075.81340337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.12661150
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75865477 eV

  energy without entropy =    -1002.75865477  energy(sigma->0) =    -1002.75865477


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




--------------------------------------- Iteration      8(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4456: real time      0.4469
    SETDIJ:  cpu time      1.8656: real time      1.8708
    TRIAL :  cpu time      2.0634: real time      2.0695
    CORREC:  cpu time      3.4808: real time      3.4907
    CHARGE:  cpu time      0.1590: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      8.0154: real time      8.0387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2363769E-05  (-0.1219756E-06)
 number of electron     770.9999736 magnetization       1.0000000
 augmentation part      164.1456668 magnetization      -0.0677106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60904486
  Ewald energy   TEWEN  =     -6902.21277612
  -Hartree energ DENC   =    -62845.64909932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68632744
  PAW double counting   =     84642.43758622   -92075.78780288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.11877892
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75865713 eV

  energy without entropy =    -1002.75865713  energy(sigma->0) =    -1002.75865713


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




--------------------------------------- Iteration      8(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4594
    SETDIJ:  cpu time      1.8681: real time      1.8734
    TRIAL :  cpu time      2.0389: real time      2.0450
    CORREC:  cpu time      3.2903: real time      3.2998
    CHARGE:  cpu time      0.1667: real time      0.1671
    --------------------------------------------
      LOOP:  cpu time      7.8232: real time      7.8461

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7194467E-07  (-0.1135050E-06)
 number of electron     770.9999736 magnetization       1.0000000
 augmentation part      164.1456777 magnetization      -0.0677058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60904486
  Ewald energy   TEWEN  =     -6902.21277612
  -Hartree energ DENC   =    -62845.65126606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68639033
  PAW double counting   =     84642.44240962   -92075.79391311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.11538832
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75865720 eV

  energy without entropy =    -1002.75865720  energy(sigma->0) =    -1002.75865720


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




--------------------------------------- Iteration      8(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4580
    SETDIJ:  cpu time      1.8524: real time      1.8574
    TRIAL :  cpu time      2.0270: real time      2.0330
    CORREC:  cpu time      2.8403: real time      2.8481
    CHARGE:  cpu time      0.1568: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      7.3347: real time      7.3554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1461885E-06  ( 0.7107242E-06)
 number of electron     770.9999736 magnetization       1.0000000
 augmentation part      164.1456798 magnetization      -0.0677037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60904486
  Ewald energy   TEWEN  =     -6902.21277612
  -Hartree energ DENC   =    -62845.65186993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68637114
  PAW double counting   =     84642.44767873   -92075.79968540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.11426222
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75865735 eV

  energy without entropy =    -1002.75865735  energy(sigma->0) =    -1002.75865735


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




--------------------------------------- Iteration      8(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4442: real time      0.4457
    SETDIJ:  cpu time      1.8619: real time      1.8669
    TRIAL :  cpu time      2.0046: real time      2.0106
    CORREC:  cpu time      2.7628: real time      2.7698
    CHARGE:  cpu time      0.1566: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      7.2310: real time      7.2512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1453009E-06  ( 0.3803025E-06)
 number of electron     770.9999736 magnetization       1.0000000
 augmentation part      164.1456815 magnetization      -0.0677025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60904486
  Ewald energy   TEWEN  =     -6902.21277612
  -Hartree energ DENC   =    -62845.65206170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68635005
  PAW double counting   =     84642.45111412   -92075.80317496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.11399535
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75865749 eV

  energy without entropy =    -1002.75865749  energy(sigma->0) =    -1002.75865749


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




--------------------------------------- Iteration      8(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4438: real time      0.4448
    SETDIJ:  cpu time      1.8714: real time      1.8759
    TRIAL :  cpu time      2.0390: real time      2.0441
    CORREC:  cpu time      2.7764: real time      2.7830
    CHARGE:  cpu time      0.1628: real time      0.1632
    --------------------------------------------
      LOOP:  cpu time      7.2944: real time      7.3123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1638982E-06  ( 0.1331927E-06)
 number of electron     770.9999736 magnetization       1.0000000
 augmentation part      164.1456835 magnetization      -0.0677002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60904486
  Ewald energy   TEWEN  =     -6902.21277612
  -Hartree energ DENC   =    -62845.65246977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68633903
  PAW double counting   =     84642.45462743   -92075.80679381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.11347087
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75865766 eV

  energy without entropy =    -1002.75865766  energy(sigma->0) =    -1002.75865766


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




--------------------------------------- Iteration      8(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4882: real time      0.4894
    SETDIJ:  cpu time      1.8346: real time      1.8389
    TRIAL :  cpu time      2.0642: real time      2.0735
    CORREC:  cpu time      3.2764: real time      3.2858
    CHARGE:  cpu time      0.1677: real time      0.1683
    --------------------------------------------
      LOOP:  cpu time      7.8324: real time      7.8573

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3579480E-06  (-0.6504727E-07)
 number of electron     770.9999736 magnetization       1.0000000
 augmentation part      164.1456817 magnetization      -0.0677004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60904486
  Ewald energy   TEWEN  =     -6902.21277612
  -Hartree energ DENC   =    -62845.65317819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68630785
  PAW double counting   =     84642.46206381   -92075.81433669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.11262513
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75865802 eV

  energy without entropy =    -1002.75865802  energy(sigma->0) =    -1002.75865802


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




--------------------------------------- Iteration      8(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4590: real time      0.4601
    SETDIJ:  cpu time      1.8609: real time      1.8660
    TRIAL :  cpu time      2.0229: real time      2.0288
    CORREC:  cpu time      3.3047: real time      3.3143
    EDDIAG:  cpu time      0.5909: real time      0.5926
    CHARGE:  cpu time      0.1558: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time      8.3953: real time      8.4193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6584742E-07  (-0.6611882E-07)
 number of electron     770.9999736 magnetization       1.0000000
 augmentation part      164.1456807 magnetization      -0.0677007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.60904486
  Ewald energy   TEWEN  =     -6902.21277612
  -Hartree energ DENC   =    -62845.65329320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68628923
  PAW double counting   =     84642.46481772   -92075.81697416
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.11260801
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75865808 eV

  energy without entropy =    -1002.75865808  energy(sigma->0) =    -1002.75865808


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


  average scaling for gradient   0.4401


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.2958       2 -54.7798       3 -51.7598       4 -55.1648       5 -55.1435
       6 -50.6756       7 -50.6170       8 -52.0162       9 -50.2519      10-103.6593
      11-105.1348      12-103.9366      13-104.8445      14-105.3370      15-103.9067
      16-105.2205      17-106.2484      18-105.7308      19-105.4327      20-105.4586
      21-105.2524      22-104.2878      23-105.4166      24 -85.3107      25 -85.4618
      26 -86.3180      27 -85.2194      28 -85.3502      29 -85.6359      30 -85.2436
      31 -83.8155      32 -87.1955      33 -85.5398      34 -84.4174      35 -85.2504
      36 -85.4704      37 -86.2189      38-125.9744      39-122.8941      40-125.6018
      41-126.5043      42-127.7280      43-125.5218      44-125.3853      45-124.9405
      46-122.3201      47-123.3187      48-127.3149      49-125.3186      50-125.5546
      51-125.5381      52-125.3266      53-124.8745      54-124.2503      55-123.0379
      56-123.2596      57-122.5168      58-125.3511      59-126.5227      60-127.2850
      61-125.4374      62-125.4754      63-125.2900      64-124.2695      65-125.2440
      66-125.1047      67-125.1660      68-125.3767      69-122.5505      70-125.5345
      71-127.7238      72-122.4880      73-126.1883      74-123.5857      75-123.0422
      76-124.9855      77-127.5448      78-126.8388      79-126.7151      80-122.7836
      81-126.9083      82-124.2853      83-122.5350      84-125.9145      85-123.5649
      86-125.3817      87-125.8002      88-125.4773      89-125.5091      90-124.0157
      91-125.5428      92-123.6792      93-123.1120      94-126.7299      95-127.0724
      96-125.4135      97-125.3201      98-123.9521      99-124.9039     100-125.9773
     101-124.9830     102-126.8393     103-126.6846     104-127.0439     105-122.2381
     106-123.8162     107-125.5761     108-124.7023     109-123.2621
 
 
 
 E-fermi :   0.3940     XC(G=0):  -6.8027     alpha+bet : -6.2457

 Fermi energy:         0.3939988282

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1153      1.00000
      2    -141.1032      1.00000
      3    -140.7282      1.00000
      4    -137.9508      1.00000
      5    -137.6828      1.00000
      6    -136.6078      1.00000
      7    -136.5444      1.00000
      8    -136.1826      1.00000
      9    -113.5332      1.00000
     10    -107.0727      1.00000
     11    -106.5553      1.00000
     12    -106.2837      1.00000
     13    -106.2575      1.00000
     14    -106.2389      1.00000
     15    -106.1620      1.00000
     16    -106.0718      1.00000
     17    -106.0415      1.00000
     18    -105.9566      1.00000
     19    -105.6679      1.00000
     20    -105.1103      1.00000
     21    -104.7625      1.00000
     22    -104.7297      1.00000
     23    -104.4807      1.00000
     24     -95.3584      1.00000
     25     -95.3529      1.00000
     26     -95.3364      1.00000
     27     -95.3222      1.00000
     28     -95.3104      1.00000
     29     -95.2942      1.00000
     30     -94.9767      1.00000
     31     -94.9451      1.00000
     32     -94.9244      1.00000
     33     -92.2447      1.00000
     34     -92.1340      1.00000
     35     -92.1197      1.00000
     36     -91.9804      1.00000
     37     -91.8629      1.00000
     38     -91.8489      1.00000
     39     -90.8304      1.00000
     40     -90.8234      1.00000
     41     -90.8117      1.00000
     42     -90.7905      1.00000
     43     -90.7574      1.00000
     44     -90.7282      1.00000
     45     -90.4087      1.00000
     46     -90.4000      1.00000
     47     -90.3858      1.00000
     48     -69.5104      1.00000
     49     -69.4493      1.00000
     50     -69.4341      1.00000
     51     -66.8451      1.00000
     52     -66.7915      1.00000
     53     -66.7659      1.00000
     54     -66.3067      1.00000
     55     -66.2947      1.00000
     56     -66.2496      1.00000
     57     -66.0590      1.00000
     58     -66.0175      1.00000
     59     -66.0126      1.00000
     60     -65.9952      1.00000
     61     -65.9949      1.00000
     62     -65.9790      1.00000
     63     -65.9617      1.00000
     64     -65.9425      1.00000
     65     -65.9262      1.00000
     66     -65.9120      1.00000
     67     -65.9021      1.00000
     68     -65.8563      1.00000
     69     -65.8374      1.00000
     70     -65.8220      1.00000
     71     -65.8213      1.00000
     72     -65.7694      1.00000
     73     -65.7421      1.00000
     74     -65.7239      1.00000
     75     -65.7200      1.00000
     76     -65.6981      1.00000
     77     -65.6313      1.00000
     78     -65.4170      1.00000
     79     -65.4020      1.00000
     80     -65.3697      1.00000
     81     -64.8911      1.00000
     82     -64.8539      1.00000
     83     -64.7698      1.00000
     84     -64.5397      1.00000
     85     -64.5051      1.00000
     86     -64.4937      1.00000
     87     -64.4566      1.00000
     88     -64.4360      1.00000
     89     -64.4110      1.00000
     90     -64.2470      1.00000
     91     -64.2181      1.00000
     92     -64.1630      1.00000
     93     -26.5762      1.00000
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    520       9.8561      0.00000
 Fermi energy:         0.3939988282

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1154      1.00000
      2    -141.1029      1.00000
      3    -140.7282      1.00000
      4    -137.9508      1.00000
      5    -137.6828      1.00000
      6    -136.6078      1.00000
      7    -136.5444      1.00000
      8    -136.1826      1.00000
      9    -113.6077      1.00000
     10    -107.0727      1.00000
     11    -106.5553      1.00000
     12    -106.2837      1.00000
     13    -106.2574      1.00000
     14    -106.2389      1.00000
     15    -106.1620      1.00000
     16    -106.0717      1.00000
     17    -106.0414      1.00000
     18    -105.9566      1.00000
     19    -105.6679      1.00000
     20    -105.1103      1.00000
     21    -104.7625      1.00000
     22    -104.7297      1.00000
     23    -104.4807      1.00000
     24     -95.3584      1.00000
     25     -95.3530      1.00000
     26     -95.3364      1.00000
     27     -95.3225      1.00000
     28     -95.3104      1.00000
     29     -95.2944      1.00000
     30     -94.9767      1.00000
     31     -94.9451      1.00000
     32     -94.9244      1.00000
     33     -92.2448      1.00000
     34     -92.1340      1.00000
     35     -92.1197      1.00000
     36     -91.9804      1.00000
     37     -91.8629      1.00000
     38     -91.8489      1.00000
     39     -90.8304      1.00000
     40     -90.8234      1.00000
     41     -90.8117      1.00000
     42     -90.7905      1.00000
     43     -90.7575      1.00000
     44     -90.7282      1.00000
     45     -90.4087      1.00000
     46     -90.4000      1.00000
     47     -90.3858      1.00000
     48     -69.5270      1.00000
     49     -69.5167      1.00000
     50     -69.5061      1.00000
     51     -66.8451      1.00000
     52     -66.7914      1.00000
     53     -66.7659      1.00000
     54     -66.3067      1.00000
     55     -66.2947      1.00000
     56     -66.2496      1.00000
     57     -66.0590      1.00000
     58     -66.0175      1.00000
     59     -66.0126      1.00000
     60     -65.9952      1.00000
     61     -65.9949      1.00000
     62     -65.9790      1.00000
     63     -65.9617      1.00000
     64     -65.9425      1.00000
     65     -65.9262      1.00000
     66     -65.9120      1.00000
     67     -65.9021      1.00000
     68     -65.8562      1.00000
     69     -65.8374      1.00000
     70     -65.8219      1.00000
     71     -65.8213      1.00000
     72     -65.7694      1.00000
     73     -65.7421      1.00000
     74     -65.7239      1.00000
     75     -65.7200      1.00000
     76     -65.6981      1.00000
     77     -65.6312      1.00000
     78     -65.4170      1.00000
     79     -65.4019      1.00000
     80     -65.3697      1.00000
     81     -64.8911      1.00000
     82     -64.8539      1.00000
     83     -64.7698      1.00000
     84     -64.5397      1.00000
     85     -64.5051      1.00000
     86     -64.4937      1.00000
     87     -64.4566      1.00000
     88     -64.4360      1.00000
     89     -64.4110      1.00000
     90     -64.2470      1.00000
     91     -64.2181      1.00000
     92     -64.1630      1.00000
     93     -26.5715      1.00000
     94     -25.8544      1.00000
     95     -25.7700      1.00000
     96     -25.2656      1.00000
     97     -25.0707      1.00000
     98     -24.9944      1.00000
     99     -24.9498      1.00000
    100     -24.7867      1.00000
    101     -24.7013      1.00000
    102     -24.6834      1.00000
    103     -24.5041      1.00000
    104     -24.4795      1.00000
    105     -24.3493      1.00000
    106     -24.1293      1.00000
    107     -23.9045      1.00000
    108     -23.8219      1.00000
    109     -23.7235      1.00000
    110     -23.3688      1.00000
    111     -23.1730      1.00000
    112     -23.1507      1.00000
    113     -23.0985      1.00000
    114     -23.0741      1.00000
    115     -23.0179      1.00000
    116     -22.9606      1.00000
    117     -22.9445      1.00000
    118     -22.9114      1.00000
    119     -22.7768      1.00000
    120     -22.7345      1.00000
    121     -22.6989      1.00000
    122     -22.6086      1.00000
    123     -22.4460      1.00000
    124     -22.3440      1.00000
    125     -22.2670      1.00000
    126     -22.2034      1.00000
    127     -22.1870      1.00000
    128     -22.1293      1.00000
    129     -22.0776      1.00000
    130     -22.0635      1.00000
    131     -22.0475      1.00000
    132     -22.0353      1.00000
    133     -22.0183      1.00000
    134     -21.9510      1.00000
    135     -21.9015      1.00000
    136     -21.8946      1.00000
    137     -21.8813      1.00000
    138     -21.7328      1.00000
    139     -21.7058      1.00000
    140     -21.6810      1.00000
    141     -21.5001      1.00000
    142     -21.3234      1.00000
    143     -21.1524      1.00000
    144     -20.8107      1.00000
    145     -20.7540      1.00000
    146     -20.7118      1.00000
    147     -20.6225      1.00000
    148     -20.5868      1.00000
    149     -20.3587      1.00000
    150     -20.2927      1.00000
    151     -19.8950      1.00000
    152     -19.8619      1.00000
    153     -19.8450      1.00000
    154     -19.7276      1.00000
    155     -19.4808      1.00000
    156     -19.2684      1.00000
    157     -19.2221      1.00000
    158     -19.0917      1.00000
    159     -18.9578      1.00000
    160     -18.8423      1.00000
    161     -18.7899      1.00000
    162     -18.7516      1.00000
    163     -18.5469      1.00000
    164     -18.3549      1.00000
    165     -15.0311      1.00000
    166     -14.3130      1.00000
    167     -14.0329      1.00000
    168     -13.7698      1.00000
    169     -13.2966      1.00000
    170     -12.7839      1.00000
    171     -12.7501      1.00000
    172     -12.5525      1.00000
    173     -12.3001      1.00000
    174     -12.2011      1.00000
    175     -12.0499      1.00000
    176     -11.8770      1.00000
    177     -11.5768      1.00000
    178     -11.5710      1.00000
    179     -11.4226      1.00000
    180     -11.2415      1.00000
    181     -10.9306      1.00000
    182     -10.7593      1.00000
    183     -10.6345      1.00000
    184     -10.5569      1.00000
    185     -10.4019      1.00000
    186     -10.3855      1.00000
    187     -10.2510      1.00000
    188     -10.1577      1.00000
    189     -10.0498      1.00000
    190     -10.0184      1.00000
    191      -9.9166      1.00000
    192      -9.7806      1.00000
    193      -9.7094      1.00000
    194      -9.6132      1.00000
    195      -9.4905      1.00000
    196      -9.4151      1.00000
    197      -9.3021      1.00000
    198      -9.2475      1.00000
    199      -9.2053      1.00000
    200      -9.0656      1.00000
    201      -8.9898      1.00000
    202      -8.9350      1.00000
    203      -8.9282      1.00000
    204      -8.8658      1.00000
    205      -8.8336      1.00000
    206      -8.7979      1.00000
    207      -8.7771      1.00000
    208      -8.7490      1.00000
    209      -8.6325      1.00000
    210      -8.5723      1.00000
    211      -8.5222      1.00000
    212      -8.4674      1.00000
    213      -8.4560      1.00000
    214      -8.3454      1.00000
    215      -8.2666      1.00000
    216      -8.1986      1.00000
    217      -8.0467      1.00000
    218      -8.0144      1.00000
    219      -7.9340      1.00000
    220      -7.8461      1.00000
    221      -7.7927      1.00000
    222      -7.6887      1.00000
    223      -7.6387      1.00000
    224      -7.6033      1.00000
    225      -7.5886      1.00000
    226      -7.5360      1.00000
    227      -7.4765      1.00000
    228      -7.4650      1.00000
    229      -7.4201      1.00000
    230      -7.3648      1.00000
    231      -7.3328      1.00000
    232      -7.2755      1.00000
    233      -7.2666      1.00000
    234      -7.2274      1.00000
    235      -7.0700      1.00000
    236      -7.0118      1.00000
    237      -6.9298      1.00000
    238      -6.8171      1.00000
    239      -6.7926      1.00000
    240      -6.7657      1.00000
    241      -6.6853      1.00000
    242      -6.6065      1.00000
    243      -6.5724      1.00000
    244      -6.5421      1.00000
    245      -6.4865      1.00000
    246      -6.4584      1.00000
    247      -6.4022      1.00000
    248      -6.3542      1.00000
    249      -6.3264      1.00000
    250      -6.3156      1.00000
    251      -6.2297      1.00000
    252      -6.1815      1.00000
    253      -6.1685      1.00000
    254      -6.1407      1.00000
    255      -6.0862      1.00000
    256      -6.0777      1.00000
    257      -6.0295      1.00000
    258      -6.0066      1.00000
    259      -5.9717      1.00000
    260      -5.9526      1.00000
    261      -5.9273      1.00000
    262      -5.9129      1.00000
    263      -5.8728      1.00000
    264      -5.8530      1.00000
    265      -5.8115      1.00000
    266      -5.7967      1.00000
    267      -5.7657      1.00000
    268      -5.7483      1.00000
    269      -5.7203      1.00000
    270      -5.7115      1.00000
    271      -5.6784      1.00000
    272      -5.6391      1.00000
    273      -5.6142      1.00000
    274      -5.5968      1.00000
    275      -5.5497      1.00000
    276      -5.5320      1.00000
    277      -5.5081      1.00000
    278      -5.4938      1.00000
    279      -5.4938      1.00000
    280      -5.4400      1.00000
    281      -5.4154      1.00000
    282      -5.3955      1.00000
    283      -5.3880      1.00000
    284      -5.3526      1.00000
    285      -5.3298      1.00000
    286      -5.3241      1.00000
    287      -5.3035      1.00000
    288      -5.2918      1.00000
    289      -5.2851      1.00000
    290      -5.2254      1.00000
    291      -5.2054      1.00000
    292      -5.1816      1.00000
    293      -5.1243      1.00000
    294      -5.0883      1.00000
    295      -5.0760      1.00000
    296      -5.0266      1.00000
    297      -5.0105      1.00000
    298      -4.9475      1.00000
    299      -4.9223      1.00000
    300      -4.8674      1.00000
    301      -4.7977      1.00000
    302      -4.7866      1.00000
    303      -4.7576      1.00000
    304      -4.6893      1.00000
    305      -4.6434      1.00000
    306      -4.6069      1.00000
    307      -4.5671      1.00000
    308      -4.4895      1.00000
    309      -4.4618      1.00000
    310      -4.4461      1.00000
    311      -4.4265      1.00000
    312      -4.3817      1.00000
    313      -4.3445      1.00000
    314      -4.3071      1.00000
    315      -4.2849      1.00000
    316      -4.2668      1.00000
    317      -4.2347      1.00000
    318      -4.2101      1.00000
    319      -4.1857      1.00000
    320      -4.1304      1.00000
    321      -4.0852      1.00000
    322      -4.0586      1.00000
    323      -4.0365      1.00000
    324      -4.0112      1.00000
    325      -3.9781      1.00000
    326      -3.9489      1.00000
    327      -3.9144      1.00000
    328      -3.8870      1.00000
    329      -3.8772      1.00000
    330      -3.8329      1.00000
    331      -3.8251      1.00000
    332      -3.7812      1.00000
    333      -3.7655      1.00000
    334      -3.7543      1.00000
    335      -3.7078      1.00000
    336      -3.6855      1.00000
    337      -3.6524      1.00000
    338      -3.6360      1.00000
    339      -3.6084      1.00000
    340      -3.6007      1.00000
    341      -3.5473      1.00000
    342      -3.5095      1.00000
    343      -3.4546      1.00000
    344      -3.4348      1.00000
    345      -3.3713      1.00000
    346      -3.3226      1.00000
    347      -3.2689      1.00000
    348      -3.2213      1.00000
    349      -3.1858      1.00000
    350      -3.1397      1.00000
    351      -3.1230      1.00000
    352      -3.0569      1.00000
    353      -3.0254      1.00000
    354      -2.9701      1.00000
    355      -2.8869      1.00000
    356      -2.8569      1.00000
    357      -2.8326      1.00000
    358      -2.7484      1.00000
    359      -2.7443      1.00000
    360      -2.7272      1.00000
    361      -2.6759      1.00000
    362      -2.6329      1.00000
    363      -2.5387      1.00000
    364      -2.4716      1.00000
    365      -2.4556      1.00000
    366      -2.4115      1.00000
    367      -2.3653      1.00000
    368      -2.2973      1.00000
    369      -2.2714      1.00000
    370      -2.1383      1.00000
    371      -2.0850      1.00000
    372      -1.8480      1.00000
    373      -1.7612      1.00000
    374      -1.7333      1.00000
    375      -1.5978      1.00000
    376      -1.5452      1.00000
    377      -1.4709      1.00000
    378      -1.4201      1.00000
    379      -1.2547      1.00000
    380      -0.9876      1.00000
    381      -0.1293      1.00000
    382      -0.1133      1.00000
    383      -0.0976      1.00000
    384      -0.0537      1.00000
    385      -0.0342      1.00000
    386       1.3486      0.00000
    387       3.3024      0.00000
    388       4.1773      0.00000
    389       4.2013      0.00000
    390       4.3738      0.00000
    391       4.5189      0.00000
    392       4.7498      0.00000
    393       4.9371      0.00000
    394       4.9897      0.00000
    395       5.0471      0.00000
    396       5.1131      0.00000
    397       5.1853      0.00000
    398       5.2896      0.00000
    399       5.3457      0.00000
    400       5.3996      0.00000
    401       5.5650      0.00000
    402       5.6056      0.00000
    403       5.6326      0.00000
    404       5.6594      0.00000
    405       5.7452      0.00000
    406       5.8198      0.00000
    407       5.8441      0.00000
    408       5.9515      0.00000
    409       6.0114      0.00000
    410       6.0339      0.00000
    411       6.0651      0.00000
    412       6.1412      0.00000
    413       6.1812      0.00000
    414       6.1932      0.00000
    415       6.2184      0.00000
    416       6.2932      0.00000
    417       6.3176      0.00000
    418       6.3669      0.00000
    419       6.4185      0.00000
    420       6.4432      0.00000
    421       6.5055      0.00000
    422       6.5341      0.00000
    423       6.5621      0.00000
    424       6.6241      0.00000
    425       6.6729      0.00000
    426       6.7161      0.00000
    427       6.7590      0.00000
    428       6.8261      0.00000
    429       6.8736      0.00000
    430       6.9073      0.00000
    431       6.9983      0.00000
    432       7.0039      0.00000
    433       7.0344      0.00000
    434       7.0614      0.00000
    435       7.0861      0.00000
    436       7.1454      0.00000
    437       7.1820      0.00000
    438       7.2363      0.00000
    439       7.2813      0.00000
    440       7.3133      0.00000
    441       7.3478      0.00000
    442       7.3567      0.00000
    443       7.3920      0.00000
    444       7.4041      0.00000
    445       7.4425      0.00000
    446       7.4899      0.00000
    447       7.5438      0.00000
    448       7.5446      0.00000
    449       7.5682      0.00000
    450       7.6131      0.00000
    451       7.6294      0.00000
    452       7.6506      0.00000
    453       7.6686      0.00000
    454       7.7221      0.00000
    455       7.7340      0.00000
    456       7.7699      0.00000
    457       7.8398      0.00000
    458       7.8441      0.00000
    459       7.8580      0.00000
    460       7.8788      0.00000
    461       7.9169      0.00000
    462       7.9250      0.00000
    463       7.9336      0.00000
    464       8.0082      0.00000
    465       8.0586      0.00000
    466       8.0921      0.00000
    467       8.1122      0.00000
    468       8.1255      0.00000
    469       8.1729      0.00000
    470       8.2121      0.00000
    471       8.2358      0.00000
    472       8.2553      0.00000
    473       8.2859      0.00000
    474       8.3324      0.00000
    475       8.3687      0.00000
    476       8.3730      0.00000
    477       8.4088      0.00000
    478       8.4333      0.00000
    479       8.4566      0.00000
    480       8.4851      0.00000
    481       8.5239      0.00000
    482       8.5430      0.00000
    483       8.5764      0.00000
    484       8.6338      0.00000
    485       8.6692      0.00000
    486       8.6780      0.00000
    487       8.6960      0.00000
    488       8.7475      0.00000
    489       8.7864      0.00000
    490       8.8202      0.00000
    491       8.8382      0.00000
    492       8.8499      0.00000
    493       8.9133      0.00000
    494       8.9649      0.00000
    495       8.9758      0.00000
    496       8.9796      0.00000
    497       9.0307      0.00000
    498       9.0603      0.00000
    499       9.1091      0.00000
    500       9.1486      0.00000
    501       9.1681      0.00000
    502       9.1927      0.00000
    503       9.2106      0.00000
    504       9.2665      0.00000
    505       9.2977      0.00000
    506       9.3368      0.00000
    507       9.3766      0.00000
    508       9.4036      0.00000
    509       9.4465      0.00000
    510       9.4840      0.00000
    511       9.5656      0.00000
    512       9.5855      0.00000
    513       9.6047      0.00000
    514       9.6302      0.00000
    515       9.6466      0.00000
    516       9.6787      0.00000
    517       9.7339      0.00000
    518       9.7785      0.00000
    519       9.8223      0.00000
    520       9.8681      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
-80.079  15.951 -16.271   0.021  -0.001   0.017   0.019  -0.002
 15.951   3.731  -6.565  -0.006   0.003  -0.003  -0.006   0.004
-16.271  -6.565  15.471   0.009  -0.004   0.004   0.001   0.002
  0.021  -0.006   0.009 -72.944   0.018   0.032 -63.605   0.015
 -0.001   0.003  -0.004   0.018 -72.947  -0.029   0.015 -63.607
  0.017  -0.003   0.004   0.032  -0.029 -72.933   0.027  -0.024
  0.019  -0.006   0.001 -63.605   0.015   0.027 -55.515   0.012
 -0.002   0.004   0.002   0.015 -63.607  -0.024   0.012 -55.518
  0.015  -0.002   0.004   0.027  -0.024 -63.596   0.022  -0.020
  0.029   0.005  -0.038   8.819   0.014   0.021   5.216   0.013
 -0.018  -0.007   0.038   0.014   8.823  -0.019   0.013   5.219
  0.008  -0.002   0.005   0.021  -0.019   8.835   0.017  -0.015
  0.035  -0.009   0.020   0.012   0.000   0.021   0.011   0.000
  0.019  -0.006   0.010  -0.007   0.022   0.000  -0.006   0.018
 -0.005   0.001  -0.003  -0.013  -0.007  -0.007  -0.011  -0.006
 -0.032   0.008  -0.020   0.000   0.012  -0.007   0.000   0.010
  0.006  -0.004   0.009  -0.023   0.000   0.012  -0.020   0.000
 -0.031   0.009  -0.010  -0.007   0.001  -0.019  -0.006   0.000
 -0.020   0.004  -0.002   0.007  -0.021   0.001   0.008  -0.020
  0.004  -0.001   0.003   0.010   0.008   0.005   0.010   0.010
  0.027  -0.008   0.012   0.001  -0.009   0.010   0.000  -0.008
 -0.007   0.003  -0.003   0.020   0.002  -0.011   0.019   0.001
  0.027  -0.006   0.007   0.001  -0.001   0.018  -0.000  -0.001
  0.021   0.000   0.001  -0.010   0.021  -0.001  -0.009   0.019
 -0.003   0.002  -0.001  -0.009  -0.013  -0.002  -0.008  -0.012
 -0.023   0.006  -0.007  -0.001   0.006  -0.016  -0.001   0.004
  0.009  -0.001   0.000  -0.018  -0.003   0.009  -0.016  -0.003
 -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001   0.000
  0.001   0.000  -0.002  -0.001   0.001   0.000  -0.001   0.001
 -0.001  -0.000   0.002  -0.001  -0.001  -0.000  -0.001  -0.001
 -0.000  -0.000   0.001  -0.000  -0.000   0.001  -0.000  -0.000
 -0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000
  0.002   0.000  -0.004   0.001  -0.001  -0.000   0.001  -0.001
 -0.001  -0.000   0.004  -0.001   0.000  -0.001  -0.001   0.000
  0.001   0.000   0.000   0.001  -0.002  -0.010   0.001  -0.002
 -0.001  -0.001   0.000   0.009  -0.010  -0.007   0.008  -0.008
  0.001   0.002  -0.000   0.002  -0.002   0.002   0.002  -0.001
  0.000   0.001  -0.000   0.005   0.001  -0.006   0.004   0.001
  0.000   0.000  -0.000   0.002   0.010   0.003   0.002   0.008
 -0.002  -0.003   0.001   0.002   0.001   0.007   0.001   0.001
  0.002   0.003  -0.001   0.011  -0.001  -0.000   0.009  -0.001
 pseudopotential strength for first ion, spin component:           2
-80.026  15.954 -16.308   0.016   0.003   0.015   0.014   0.003
 15.954   3.761  -6.468  -0.004   0.001  -0.001  -0.004   0.001
-16.308  -6.468  15.988  -0.005   0.008   0.001  -0.004   0.006
  0.016  -0.004  -0.005 -72.984   0.002   0.006 -63.645   0.003
  0.003   0.001   0.008   0.002 -72.992  -0.004   0.003 -63.651
  0.015  -0.001   0.001   0.006  -0.004 -72.989   0.007  -0.005
  0.014  -0.004  -0.004 -63.645   0.003   0.007 -55.548   0.003
  0.003   0.001   0.006   0.003 -63.651  -0.005   0.003 -55.554
  0.013  -0.001   0.002   0.007  -0.005 -63.648   0.008  -0.006
  0.015   0.003   0.001   8.734  -0.006  -0.022   5.157  -0.006
 -0.005  -0.005   0.004  -0.006   8.729   0.024  -0.006   5.152
  0.003  -0.004   0.009  -0.022   0.024   8.711  -0.024   0.026
  0.007   0.011  -0.017   0.013   0.001   0.020   0.012   0.001
  0.002   0.003  -0.006  -0.007   0.018   0.001  -0.006   0.017
 -0.004  -0.002   0.003  -0.013  -0.005  -0.007  -0.012  -0.004
 -0.005  -0.012   0.018   0.001   0.010  -0.002   0.001   0.009
 -0.003   0.006  -0.008  -0.020   0.002   0.009  -0.018   0.002
  0.010  -0.005  -0.017  -0.007  -0.001  -0.016  -0.006  -0.001
  0.002  -0.001  -0.002   0.005  -0.015  -0.001   0.005  -0.013
 -0.000   0.001   0.004   0.009   0.005   0.005   0.009   0.005
 -0.013   0.006   0.019  -0.001  -0.006   0.004  -0.001  -0.005
  0.010  -0.003  -0.008   0.015  -0.001  -0.007   0.014  -0.001
 -0.031  -0.015   0.010   0.000   0.001   0.004  -0.001   0.000
 -0.007  -0.003   0.001   0.001   0.003   0.001   0.001   0.003
  0.004   0.003  -0.002  -0.002   0.001  -0.001  -0.001   0.000
  0.034   0.016  -0.010   0.001   0.000   0.001   0.000  -0.001
 -0.017  -0.006   0.004  -0.002  -0.000   0.001  -0.001  -0.001
 -0.000  -0.000   0.001   0.004  -0.001   0.010   0.003  -0.001
  0.000   0.000  -0.000  -0.007   0.007   0.001  -0.006   0.006
 -0.001  -0.000   0.002  -0.001   0.003  -0.003  -0.001   0.003
 -0.000  -0.000   0.000  -0.001  -0.002   0.006  -0.001  -0.002
  0.000   0.000  -0.000  -0.003  -0.009  -0.002  -0.002  -0.007
  0.001   0.000  -0.002  -0.003   0.003  -0.008  -0.002   0.002
 -0.001  -0.000   0.003  -0.008  -0.001   0.003  -0.007  -0.000
  0.000   0.001  -0.000  -0.007   0.002  -0.021  -0.008   0.002
 -0.001  -0.000  -0.000   0.013  -0.013  -0.001   0.014  -0.014
  0.002   0.001   0.001   0.003  -0.007   0.006   0.003  -0.007
  0.000   0.000   0.001   0.002   0.006  -0.012   0.002   0.006
  0.000  -0.000   0.000   0.006   0.018   0.004   0.006   0.019
 -0.003  -0.001  -0.001   0.007  -0.005   0.017   0.007  -0.006
  0.003   0.002   0.001   0.017   0.002  -0.003   0.018   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.009   1.010  -0.001  -0.132   0.114   0.002   0.141  -0.122  -0.002  -0.004   0.003   0.000  -0.052  -0.007   0.013   0.056
  0.005  -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
  0.001  -0.132   0.000   1.979  -0.015   0.003  -0.001   0.016  -0.002   0.001  -0.000  -0.000   0.037   0.018   0.001   0.006
 -0.001   0.114  -0.000  -0.015   1.993  -0.014   0.016  -0.017   0.015  -0.000   0.001  -0.000   0.004  -0.032   0.034   0.016
  0.000   0.002   0.000   0.003  -0.014   1.982  -0.002   0.015  -0.004  -0.000  -0.000   0.001  -0.022   0.005  -0.009   0.051
 -0.001   0.141  -0.000  -0.001   0.016  -0.002   0.031  -0.017   0.002  -0.001   0.000  -0.000  -0.040  -0.019  -0.001  -0.006
  0.001  -0.122   0.000   0.016  -0.017   0.015  -0.017   0.049  -0.015   0.000  -0.001   0.000  -0.004   0.034  -0.036  -0.018
 -0.000  -0.002  -0.000  -0.002   0.015  -0.004   0.002  -0.015   0.034  -0.000   0.000  -0.001   0.023  -0.005   0.010  -0.055
  0.000  -0.004   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.001   0.000  -0.000   0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001
 -0.000  -0.052  -0.000   0.037   0.004  -0.022  -0.040  -0.004   0.023   0.001   0.000  -0.000   1.996  -0.002  -0.001   0.004
  0.000  -0.007  -0.000   0.018  -0.032   0.005  -0.019   0.034  -0.005   0.000  -0.000   0.000  -0.002   2.001   0.003   0.004
  0.000   0.013   0.000   0.001   0.034  -0.009  -0.001  -0.036   0.010  -0.000   0.001  -0.000  -0.001   0.003   2.000  -0.004
  0.000   0.056   0.000   0.006   0.016   0.051  -0.006  -0.018  -0.055   0.000   0.000   0.001   0.004   0.004  -0.004   1.999
  0.000  -0.016  -0.000   0.014   0.015  -0.003  -0.015  -0.017   0.003  -0.000   0.001  -0.000  -0.003  -0.003  -0.001   0.001
  0.000  -0.002  -0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.004   0.000   0.001   0.000
  0.000  -0.002   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.005  -0.001  -0.001
  0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.001  -0.004   0.001
  0.000   0.001  -0.000  -0.001   0.002  -0.001   0.001  -0.002   0.001  -0.000   0.000  -0.000   0.000  -0.001   0.001  -0.005
  0.000  -0.001   0.000   0.000  -0.001   0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000   0.000   0.001   0.000   0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001  -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  -0.001   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  -0.001
 -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  -0.002  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.001
  0.000  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.002  -0.001
 -0.000  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.001
  0.000   0.001  -0.000   0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -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  -0.001
 -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  -0.001  -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  -0.001   0.000  -0.000  -0.000
 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   0.970  -0.001  -0.130   0.112  -0.017   0.141  -0.122   0.019  -0.004   0.003  -0.000   0.073   0.029  -0.011  -0.073
 -0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000   0.001
  0.000  -0.130   0.000   0.014  -0.017  -0.003  -0.018   0.017   0.001   0.000  -0.001  -0.000   0.001   0.017   0.010   0.005
 -0.000   0.112  -0.000  -0.017   0.012   0.000   0.017  -0.017   0.002  -0.001  -0.000   0.000   0.005  -0.029   0.020  -0.010
 -0.000  -0.017   0.000  -0.003   0.000  -0.004   0.000   0.002  -0.001  -0.000   0.000  -0.001  -0.022   0.001   0.002   0.029
 -0.000   0.141  -0.000  -0.018   0.017   0.000   0.023  -0.018   0.002  -0.001   0.000  -0.000  -0.001  -0.019  -0.011  -0.006
  0.000  -0.122   0.000   0.017  -0.017   0.002  -0.018   0.022  -0.004   0.000  -0.001   0.000  -0.006   0.031  -0.022   0.011
  0.000   0.019  -0.000   0.001   0.002  -0.001   0.002  -0.004   0.007  -0.000   0.000  -0.000   0.024  -0.002  -0.002  -0.031
 -0.000  -0.004   0.000   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001   0.000   0.000
  0.000   0.003  -0.000  -0.001  -0.000   0.000   0.000  -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  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.001
  0.000   0.073  -0.001   0.001   0.005  -0.022  -0.001  -0.006   0.024   0.000   0.000  -0.001  -0.004   0.001  -0.001  -0.004
  0.000   0.029  -0.000   0.017  -0.029   0.001  -0.019   0.031  -0.002   0.001  -0.001   0.000   0.001  -0.008   0.001  -0.001
 -0.000  -0.011   0.000   0.010   0.020   0.002  -0.011  -0.022  -0.002   0.000   0.001   0.000  -0.001   0.001  -0.008   0.000
 -0.000  -0.073   0.001   0.005  -0.010   0.029  -0.006   0.011  -0.031   0.000  -0.000   0.001  -0.004  -0.001   0.000  -0.003
  0.000   0.036  -0.000   0.024   0.008  -0.012  -0.027  -0.008   0.014   0.001   0.000  -0.000   0.001  -0.000  -0.001  -0.002
  0.000  -0.003   0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.012  -0.001  -0.001   0.001
  0.000  -0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.012  -0.000   0.001
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.012  -0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.001  -0.000   0.012
  0.000  -0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.001   0.000   0.002   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000   0.000   0.002
  0.000   0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.002   0.002  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.002  -0.000
 -0.000   0.000  -0.000  -0.000  -0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.002
 -0.000  -0.001   0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002  -0.000   0.001
  0.000   0.001  -0.000  -0.002   0.000   0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   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 ----------------------------------------


    FORLOC:  cpu time      0.0082: real time      0.0082
    FORNL :  cpu time      0.3212: real time      0.3221
    STRESS:  cpu time      3.0035: real time      3.0123
    FORCOR:  cpu time      0.4071: real time      0.4084
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1016.60904  1016.60904  1016.60904
  Ewald    -134.79613 -1773.09864 -4994.66399  -963.62857  -595.63275 -2340.41402
  Hartree 22769.27561 21418.59261 18657.78557  -974.46165  -527.46122 -2295.91887
  E(xc)   -4579.31188 -4579.32965 -4578.05173    -0.50850     0.35431    -0.32989
  Local  -38036.10345-35046.27499-29074.88717  1944.05061  1119.11036  4637.20894
  n-local   443.07144   430.26836   416.39564     7.52408    -3.90519     3.05325
  augment  3752.07341  3752.47682  3755.16195    -1.23253     0.78928    -0.82269
  Kinetic 14769.06161 14780.81150 14801.60506   -11.84594     6.70887    -2.76810
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12033     0.05505    -0.04562    -0.10250    -0.03634     0.00862
  in kB      -0.08562     0.03917    -0.03246    -0.07293    -0.02586     0.00614
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2251.64
      direct lattice vectors                 reciprocal lattice vectors
    13.720623163  0.214042979  0.078670601     0.072241210  0.041179453 -0.000109227
    -6.675765686 11.711000327 -0.117210094    -0.001324269  0.084641636  0.000671689
     0.083096677 -0.108932143 13.890700665    -0.000420316  0.000480987  0.071996895

  length of vectors
    13.722518116 13.480619955 13.891376326     0.083153784  0.084654659  0.071999729


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.714E+03 0.270E+03 -.605E+03   0.715E+03 -.265E+03 0.601E+03   -.344E+00 -.517E+01 0.388E+01
   -.578E+02 0.265E+03 0.248E+03   0.512E+02 -.264E+03 -.246E+03   0.664E+01 -.141E+01 -.213E+01
   -.507E+02 -.258E+03 -.172E+03   0.502E+02 0.269E+03 0.174E+03   0.522E+00 -.112E+02 -.197E+01
   -.176E+03 -.275E+03 0.216E+03   0.176E+03 0.278E+03 -.215E+03   -.237E+00 -.318E+01 -.701E+00
   0.260E+03 0.183E+03 -.786E+01   -.257E+03 -.186E+03 0.305E+01   -.312E+01 0.251E+01 0.480E+01
   -.323E+02 -.264E+03 -.222E+03   0.302E+02 0.263E+03 0.225E+03   0.206E+01 0.377E+00 -.216E+01
   -.262E+03 -.154E+03 0.238E+03   0.265E+03 0.155E+03 -.240E+03   -.221E+01 -.117E+01 0.142E+01
   -.235E+02 0.372E+03 0.292E+03   0.136E+02 -.364E+03 -.283E+03   0.994E+01 -.806E+01 -.823E+01
   0.114E+02 0.314E+03 0.195E+03   -.102E+02 -.312E+03 -.193E+03   -.131E+01 -.176E+01 -.177E+01
   -.136E+03 -.141E+03 0.105E+03   0.135E+03 0.135E+03 -.108E+03   0.732E+00 0.641E+01 0.296E+01
   0.398E+02 0.243E+03 0.128E+03   -.270E+02 -.244E+03 -.129E+03   -.128E+02 0.134E+01 0.102E+01
   -.233E+03 -.821E+02 -.258E+03   0.239E+03 0.741E+02 0.256E+03   -.650E+01 0.801E+01 0.260E+01
   0.453E+01 -.267E+03 -.175E+03   -.103E+02 0.264E+03 0.176E+03   0.584E+01 0.325E+01 -.301E+00
   0.239E+03 -.244E+02 0.277E+03   -.240E+03 0.266E+02 -.268E+03   0.933E+00 -.228E+01 -.854E+01
   -.260E+03 -.135E+03 0.189E+03   0.259E+03 0.134E+03 -.196E+03   0.120E+01 0.168E+00 0.741E+01
   0.357E+02 0.263E+03 0.309E+03   -.314E+02 -.269E+03 -.310E+03   -.428E+01 0.551E+01 0.597E+00
   -.504E+02 0.128E+02 -.272E+03   0.509E+02 -.154E+02 0.276E+03   -.558E+00 0.251E+01 -.452E+01
   -.303E+03 0.137E+03 -.230E+03   0.302E+03 -.141E+03 0.222E+03   0.751E+00 0.392E+01 0.811E+01
   0.259E+03 -.323E+02 0.317E+03   -.259E+03 0.361E+02 -.305E+03   0.216E+00 -.384E+01 -.125E+02
   0.360E+03 -.141E+03 0.155E+03   -.349E+03 0.139E+03 -.162E+03   -.106E+02 0.204E+01 0.739E+01
   -.293E+02 -.287E+03 -.236E+03   0.184E+02 0.290E+03 0.238E+03   0.108E+02 -.204E+01 -.214E+01
   0.184E+03 0.163E+03 -.166E+03   -.186E+03 -.156E+03 0.170E+03   0.167E+01 -.723E+01 -.457E+01
   0.157E+02 -.307E+03 -.306E+03   -.157E+02 0.305E+03 0.294E+03   0.561E-01 0.257E+01 0.121E+02
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 -----------------------------------------------------------------------------------------------
   -.495E+01 0.486E+00 0.694E+01   0.988E-12 -.135E-12 0.824E-12   0.498E+01 -.471E+00 -.697E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70931      3.93781      9.57409        -0.091758     -0.001699      0.065987
     -1.31507      5.17549      7.50783         0.044138     -0.021480      0.058663
     12.14510      2.97732      1.36385         0.022792     -0.041334      0.004372
      3.16440      7.77928      7.77043        -0.012108     -0.013518     -0.006649
      4.00823      3.91422      6.09765        -0.004630     -0.023195     -0.001707
     -1.28878     10.36551     10.58942        -0.009488      0.009887      0.032451
      8.40267      6.70133      3.08251         0.010760      0.015066      0.020464
      8.37996      1.53363      3.09079         0.000345     -0.024216      0.003976
      8.56516      9.04108     12.57448        -0.032254      0.003460      0.004573
     -3.79118     11.41120     12.40024        -0.011243     -0.015759      0.008339
      5.50564      8.83928     12.39512        -0.020017      0.017276      0.023802
      8.52023      9.31002      1.71754         0.012374     -0.012890     -0.026445
      1.61077      2.86035      1.43098         0.024032     -0.111414     -0.081915
     -1.40648      2.56694     12.18531         0.015990      0.007459     -0.030433
      9.86835      4.22716      3.19280         0.006748     -0.000668      0.013418
      5.43550      1.51559      2.87291         0.000790     -0.029208     -0.020097
      1.56479      5.10561     10.81893        -0.008286     -0.014021      0.001336
      8.61835      1.29458      6.11024        -0.003837     -0.007035     -0.023468
     -1.24621     10.48947      7.51153         0.009101      0.013327     -0.009964
      5.46788      6.86834      3.17442         0.001251     -0.030291      0.000835
      1.71593     10.52198     10.81834        -0.008820     -0.027568     -0.015036
     -2.76508      7.82286     10.55125        -0.013442     -0.002651     -0.011483
      8.55337      6.47959      6.24079         0.036488     -0.033045     -0.000062
     -1.46477      5.06760     10.65175        -0.011635     -0.014684      0.001600
      5.57797      1.43550      6.10714        -0.017131      0.011730      0.017381
      5.58416      6.59111      6.33016         0.001748      0.003585      0.080213
     -2.85116      7.75541      7.37534        -0.050974     -0.013127     -0.048298
      3.81066      4.15169      3.02115         0.004926     -0.033338      0.007703
      3.09936      7.75728     10.94722        -0.010402      0.030712      0.021081
     10.17743      4.03133      6.31425         0.002564      0.014287      0.009910
      2.98435      0.15136      1.74758        -0.025475     -0.005566     -0.049101
      1.65065      5.23414      7.56609        -0.052136     -0.000186     -0.052139
      1.87153     10.41117      7.60186        -0.031335      0.019318     -0.012577
      1.83139      2.52541     12.22988        -0.024273      0.019094     -0.033714
      5.29675      9.37449      1.56483         0.019362      0.011329     -0.036498
      4.18721     11.67656     12.10894         0.003765     -0.008723      0.028266
     10.78949      0.35163      1.36270         0.002629      0.008764     -0.022340
     12.02729      1.21786      1.35873        -0.009297      0.018115      0.003612
     -1.31010      8.73550     10.43649        -0.001605     -0.016170     -0.000281
     -0.09006      5.27434     11.28332         0.039687      0.007917      0.008955
     -1.83280      6.58634      6.93208        -0.010720      0.037096     -0.004738
      2.10390      6.66187      7.15554         0.040107      0.012855      0.001721
      6.96933      1.69838      6.67245        -0.004719     -0.007326      0.005997
      4.98420     10.43522     11.82134         0.014139     -0.009436     -0.013819
      6.73449      9.76697      1.68170        -0.024423     -0.001965      0.012856
     -5.21512     10.45437     12.44876        -0.001182     -0.011429     -0.002009
      8.55511      3.09756      3.29033         0.019217      0.031764     -0.003762
      5.08049      5.10425      6.35200        -0.009847      0.033614      0.017367
      4.78600      3.13032      2.47472         0.002006      0.011243      0.001374
      2.33150      8.96958     11.39881         0.003546      0.024757      0.001003
      0.46330     10.10614      7.13594         0.011011      0.009861     -0.013897
      9.27139      5.04830      7.01297        -0.003355     -0.000773      0.004744
      0.31350      2.41456     12.06331         0.024750      0.019695      0.014931
      2.10684      1.35837      2.12862         0.021571     -0.020246      0.013276
      6.92477      6.53067      2.40429        -0.005475      0.001682     -0.007105
     11.19692      3.39002      2.53181         0.011495      0.007885      0.007315
     -2.46978     10.83076     11.53113         0.008295     -0.000380     -0.021938
     -1.95860      3.65797     10.91017         0.000263     -0.004775      0.018974
     -2.13933      3.89162      6.99619        -0.012743     -0.004322      0.001455
      4.64140      7.36164      7.30546         0.052183      0.010029     -0.004123
      5.01854      0.09417      6.51505        -0.003711      0.015298     -0.000661
      4.53077      7.74911     11.40562        -0.033144     -0.014760     -0.023114
      4.78989      8.39015      2.59955        -0.022547      0.009881      0.014596
      4.29476      0.26533      2.54281         0.031882      0.022148      0.013055
     -4.08563      7.59884      6.50437         0.032108      0.002087      0.020954
      2.33070      3.65746     11.29601         0.000835     -0.007221      0.018565
      2.45621      4.09773      2.36592         0.012495      0.024987      0.022128
      2.85104     11.71663     11.41546         0.004142      0.013741     -0.021910
      8.79211      8.25684      3.03832        -0.001374     -0.020840      0.019083
      2.47116     11.64216      6.97154         0.004922     -0.005380      0.000088
      2.59904      4.22612      6.90069         0.011614     -0.034794     -0.000881
     -4.13235      8.27636     11.39213         0.008921      0.001613     -0.008361
      9.59040      0.93053      2.04118         0.007751     -0.005919     -0.014628
     -0.05582      3.06828      1.56931         0.012466      0.004253      0.005939
      0.12876     10.83806     11.21000        -0.010204      0.007100      0.012367
     -2.42940      6.13021     11.04592        -0.000514      0.004087      0.008103
      0.25500      5.00314      6.95742        -0.006736      0.007972      0.021942
      2.77382      9.18868      7.11263        -0.001948     -0.025962     -0.005678
      4.60008      2.54792      6.72026         0.024124     -0.003218     -0.008720
      7.10407      8.44441     12.20950         0.022664     -0.005704     -0.008828
      4.42645     10.70307      1.93439        -0.000767     -0.028598      0.012465
      2.50929      1.26580     11.78124        -0.012511      0.013470      0.004840
      9.50497      5.72128      2.45738         0.005747     -0.007135     -0.013608
      6.93586      6.66790      6.97399        -0.073064     -0.000067      0.002714
      7.01855      1.16367      2.34503         0.001185      0.007939     -0.010183
     -2.13982      9.04699      7.04581         0.008087      0.006885      0.010435
      2.40857      6.48897     11.38018         0.003674     -0.006416      0.010118
      4.31728      5.56912      2.99261         0.031915      0.045538      0.016131
     11.65408      1.19968     11.93563         0.009597      0.009856     -0.013443
     -4.41361     10.60384      2.04761         0.015608      0.025443      0.005319
      9.68663      2.61580      6.53565         0.005782      0.007478     -0.005444
     11.74971      3.27302     13.78717        -0.024782      0.017033     -0.012988
     -1.43305     11.00861      9.09721         0.008291      0.014938     -0.010293
     -1.20072      5.17106      9.09699        -0.000294      0.009681     -0.052248
      3.09359      7.74165      9.36053        -0.004919      0.000056     -0.039104
      5.53130      1.67091      4.62751        -0.000154     -0.000153      0.016669
      4.83722      8.97064      0.17658         0.010648      0.000231     -0.018217
      3.31995      0.20795      0.26784        -0.009183     -0.002247      0.011343
     10.46625      4.40784      4.89635        -0.004446      0.010509     -0.038358
      5.40979      7.15257      4.95563         0.006839      0.035635     -0.055333
     -3.19038      7.52785      8.81843         0.011807      0.000781      0.027111
      1.64539      5.08606      9.04456        -0.001604      0.000770      0.043184
      3.56963      3.80201      4.56401        -0.002293     -0.016506      0.015063
      3.76943     11.62498     13.66969        -0.000962      0.002540      0.019827
     -4.81227      8.48590      0.09716        -0.011716     -0.002272     -0.003180
      8.61573      0.76625      4.48685         0.000983      0.013333     -0.022069
      2.03468     10.43843      9.09568        -0.018537     -0.003474      0.023332
      2.19563      2.92766     13.65542         0.009014     -0.002138      0.052342
      8.18056      6.21486      4.63092        -0.003157      0.008155     -0.004815
 -----------------------------------------------------------------------------------
    total drift:                                0.030123      0.015835     -0.026749


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.75865808 eV

  energy  without entropy=    -1002.75865808  energy(sigma->0) =    -1002.75865808
 
 d Force = 0.1290475E-03[ 0.303E-04, 0.228E-03]  d Energy = 0.1268007E-03 0.225E-05
 d Force = 0.2428046E-01[ 0.236E-01, 0.249E-01]  d Ewald  =-0.1827563E-01 0.426E-01


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


    POTLOK:  cpu time      2.2910: real time      2.2972


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


 stress matrix after NEB project (eV)
     -0.12033     -0.10126      0.00862
     -0.10250      0.05505     -0.03815
      0.00995     -0.03634     -0.04562
  FORCES: max atom, RMS     0.140359    0.037485
  FORCE total and by dimension    0.391360    0.111414
  Stress total and by dimension    0.208084    0.120326


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


    WAVPRE:  cpu time      0.0187: real time      0.0190
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44644.69 KBytes
  max/ min on nodes  :       1763.50        977.55

    ORTHCH:  cpu time      0.1818: real time      0.1822
    POTLOK:  cpu time      2.3673: real time      2.3739
    EDDIAG:  cpu time      0.5579: real time      0.5595
     LOOP+:  cpu time    219.9548: real time    220.5414


--------------------------------------- Ionic step        9  -------------------------------------------




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


    TRIAL :  cpu time      2.8308: real time      2.8390
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8381: real time      2.8463

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.8011322E-02  (-0.2775891E+00)
 number of electron     770.9999736 magnetization       1.0000000
 augmentation part      164.1456807 magnetization      -0.0677007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62847.72539710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73049912
  PAW double counting   =     84642.46935709   -92075.82149387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.93222421
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75064669 eV

  energy without entropy =    -1002.75064669  energy(sigma->0) =    -1002.75064669


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




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


    TRIAL :  cpu time      3.4401: real time      3.4500
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4413: real time      3.4514

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.8040504E-02  (-0.8040503E-02)
 number of electron     770.9999736 magnetization       1.0000000
 augmentation part      164.1456807 magnetization      -0.0677007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62847.72539710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73049912
  PAW double counting   =     84642.46935709   -92075.82149387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.94026471
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75868720 eV

  energy without entropy =    -1002.75868720  energy(sigma->0) =    -1002.75868720


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




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


    TRIAL :  cpu time      3.6092: real time      3.6197
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.6102: real time      3.6210

 eigenvalue-minimisations  :  3930
 total energy-change (2. order) :-0.5872854E-03  (-0.5872852E-03)
 number of electron     770.9999736 magnetization       1.0000000
 augmentation part      164.1456807 magnetization      -0.0677007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62847.72539710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73049912
  PAW double counting   =     84642.46935709   -92075.82149387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.94085199
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75927448 eV

  energy without entropy =    -1002.75927448  energy(sigma->0) =    -1002.75927448


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




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


    TRIAL :  cpu time      3.4984: real time      3.5074
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.4993: real time      3.5085

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.3331590E-04  (-0.3331587E-04)
 number of electron     770.9999736 magnetization       1.0000000
 augmentation part      164.1456807 magnetization      -0.0677007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62847.72539710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73049912
  PAW double counting   =     84642.46935709   -92075.82149387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.94088531
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75930780 eV

  energy without entropy =    -1002.75930780  energy(sigma->0) =    -1002.75930780


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




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


    TRIAL :  cpu time      3.6782: real time      3.6869
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1547: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time      3.8339: real time      3.8434

 eigenvalue-minimisations  :  3960
 total energy-change (2. order) :-0.4486472E-05  (-0.4486589E-05)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1460656 magnetization      -0.0674823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62847.72539710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73049912
  PAW double counting   =     84642.46935709   -92075.82149387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.94088980
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75931228 eV

  energy without entropy =    -1002.75931228  energy(sigma->0) =    -1002.75931228


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




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


    POTLOK:  cpu time      0.4677: real time      0.4688
    SETDIJ:  cpu time      1.7780: real time      1.7822
    TRIAL :  cpu time      1.9939: real time      1.9989
    CORREC:  cpu time      3.2131: real time      3.2736
    CHARGE:  cpu time      0.1565: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      7.6104: real time      7.6816

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2221071E-03  (-0.7644226E-04)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1471948 magnetization      -0.0674304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62845.86077321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.61563165
  PAW double counting   =     84644.72964104   -92078.19927840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.57336775
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75953439 eV

  energy without entropy =    -1002.75953439  energy(sigma->0) =    -1002.75953439


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




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


    POTLOK:  cpu time      0.4459: real time      0.4470
    SETDIJ:  cpu time      1.8423: real time      1.8466
    TRIAL :  cpu time      2.0352: real time      2.0403
    CORREC:  cpu time      3.3520: real time      3.3601
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.8348: real time      7.8538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7494581E-04  (-0.5596515E-03)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1457198 magnetization      -0.0673146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62846.16418842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63066833
  PAW double counting   =     84644.79287268   -92078.35591377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.19166045
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75960934 eV

  energy without entropy =    -1002.75960934  energy(sigma->0) =    -1002.75960934


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4644: real time      0.4655
    SETDIJ:  cpu time      1.8614: real time      1.8714
    TRIAL :  cpu time      2.1053: real time      2.1177
    CORREC:  cpu time      3.2674: real time      3.2770
    CHARGE:  cpu time      0.1638: real time      0.1642
    --------------------------------------------
      LOOP:  cpu time      7.8636: real time      7.8972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4830868E-03  (-0.9416088E-04)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1480754 magnetization      -0.0673318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62846.75569602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68824466
  PAW double counting   =     84642.15849127   -92075.36595363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.01379099
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76009242 eV

  energy without entropy =    -1002.76009242  energy(sigma->0) =    -1002.76009242


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




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


    POTLOK:  cpu time      0.4656: real time      0.4668
    SETDIJ:  cpu time      1.8294: real time      1.8343
    TRIAL :  cpu time      2.0345: real time      2.0406
    CORREC:  cpu time      3.2891: real time      3.2985
    CHARGE:  cpu time      0.1576: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      7.7774: real time      7.7995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9221559E-04  (-0.6837015E-04)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1495890 magnetization      -0.0674575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62847.24372460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71420680
  PAW double counting   =     84642.08109742   -92075.43819814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.40217840
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76018464 eV

  energy without entropy =    -1002.76018464  energy(sigma->0) =    -1002.76018464


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4509: real time      0.4523
    SETDIJ:  cpu time      1.8479: real time      1.8530
    TRIAL :  cpu time      1.9875: real time      1.9935
    CORREC:  cpu time      3.2886: real time      3.2978
    CHARGE:  cpu time      0.1566: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time      7.7323: real time      7.7550

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6801673E-04  (-0.5094799E-04)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1495175 magnetization      -0.0675749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62847.31145411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71792418
  PAW double counting   =     84642.07288934   -92075.50398359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.26424076
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76025266 eV

  energy without entropy =    -1002.76025266  energy(sigma->0) =    -1002.76025266


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4460: real time      0.4474
    SETDIJ:  cpu time      1.8575: real time      1.8627
    TRIAL :  cpu time      2.0153: real time      2.0214
    CORREC:  cpu time      3.2933: real time      3.3025
    CHARGE:  cpu time      0.1579: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      7.7712: real time      7.7937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5246405E-04  (-0.6598391E-04)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1504794 magnetization      -0.0676091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62847.00497347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70406131
  PAW double counting   =     84641.93825901   -92075.31187160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.61439265
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76030512 eV

  energy without entropy =    -1002.76030512  energy(sigma->0) =    -1002.76030512


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4878: real time      0.4891
    SETDIJ:  cpu time      1.8453: real time      1.8496
    TRIAL :  cpu time      2.0062: real time      2.0112
    CORREC:  cpu time      3.2654: real time      3.2734
    CHARGE:  cpu time      0.1792: real time      0.1796
    --------------------------------------------
      LOOP:  cpu time      7.7848: real time      7.8043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5731129E-04  (-0.2931111E-04)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1507418 magnetization      -0.0675433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62846.83695549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69290147
  PAW double counting   =     84642.32988164   -92075.77597612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.69882622
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76036243 eV

  energy without entropy =    -1002.76036243  energy(sigma->0) =    -1002.76036243


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4439: real time      0.4450
    SETDIJ:  cpu time      1.9042: real time      1.9087
    TRIAL :  cpu time      2.0251: real time      2.0301
    CORREC:  cpu time      3.3584: real time      3.3666
    CHARGE:  cpu time      0.1565: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      7.8896: real time      7.9088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1660663E-04  (-0.1801077E-04)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1494730 magnetization      -0.0674632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62846.89206398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69283122
  PAW double counting   =     84642.71491084   -92076.23022318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.57444622
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76037904 eV

  energy without entropy =    -1002.76037904  energy(sigma->0) =    -1002.76037904


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




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4440: real time      0.4450
    SETDIJ:  cpu time      1.8684: real time      1.8728
    TRIAL :  cpu time      1.9855: real time      1.9904
    CORREC:  cpu time      3.2351: real time      3.2430
    CHARGE:  cpu time      0.1599: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      7.6939: real time      7.7130

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1161791E-04  (-0.1973919E-04)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1474961 magnetization      -0.0674917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62846.82679050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68853107
  PAW double counting   =     84642.91637985   -92076.39799338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.66912997
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76039066 eV

  energy without entropy =    -1002.76039066  energy(sigma->0) =    -1002.76039066


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




--------------------------------------- Iteration      9(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5195: real time      0.5207
    SETDIJ:  cpu time      1.8418: real time      1.8462
    TRIAL :  cpu time      2.0433: real time      2.0484
    CORREC:  cpu time      3.3384: real time      3.3466
    CHARGE:  cpu time      0.1567: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time      7.9007: real time      7.9203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1972231E-04  (-0.1703126E-04)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1465186 magnetization      -0.0675078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62846.65975462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68152730
  PAW double counting   =     84642.82110430   -92076.19166386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.94023577
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76041038 eV

  energy without entropy =    -1002.76041038  energy(sigma->0) =    -1002.76041038


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




--------------------------------------- Iteration      9(  16)  ---------------------------------------


    POTLOK:  cpu time      0.5053: real time      0.5065
    SETDIJ:  cpu time      1.8384: real time      1.8427
    TRIAL :  cpu time      2.0246: real time      2.0296
    CORREC:  cpu time      3.2866: real time      3.2946
    CHARGE:  cpu time      0.1568: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      7.8130: real time      7.8321

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1585227E-04  (-0.1262815E-04)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1463485 magnetization      -0.0675230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62846.71366432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68294012
  PAW double counting   =     84643.03560120   -92076.41037104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.88354447
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76042623 eV

  energy without entropy =    -1002.76042623  energy(sigma->0) =    -1002.76042623


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




--------------------------------------- Iteration      9(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4537: real time      0.4548
    SETDIJ:  cpu time      1.8488: real time      1.8532
    TRIAL :  cpu time      2.0215: real time      2.0265
    CORREC:  cpu time      2.7983: real time      2.8049
    CHARGE:  cpu time      0.1597: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      7.2833: real time      7.3007

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1277290E-04  ( 0.7275210E-04)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1456509 magnetization      -0.0675443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62846.75435000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68377393
  PAW double counting   =     84643.20837144   -92076.61633835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.81050830
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76043900 eV

  energy without entropy =    -1002.76043900  energy(sigma->0) =    -1002.76043900


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




--------------------------------------- Iteration      9(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4428: real time      0.4438
    SETDIJ:  cpu time      1.8457: real time      1.8501
    TRIAL :  cpu time      1.9953: real time      2.0003
    CORREC:  cpu time      2.7802: real time      2.7867
    CHARGE:  cpu time      0.1724: real time      0.1729
    --------------------------------------------
      LOOP:  cpu time      7.2376: real time      7.2553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2334970E-04  ( 0.4907412E-04)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1452915 magnetization      -0.0675592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62846.63390332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67797693
  PAW double counting   =     84643.21217475   -92076.59402113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.95130186
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76046235 eV

  energy without entropy =    -1002.76046235  energy(sigma->0) =    -1002.76046235


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




--------------------------------------- Iteration      9(  19)  ---------------------------------------


    POTLOK:  cpu time      0.5161: real time      0.5173
    SETDIJ:  cpu time      1.8484: real time      1.8527
    TRIAL :  cpu time      2.0305: real time      2.0355
    CORREC:  cpu time      2.9006: real time      2.9075
    CHARGE:  cpu time      0.1816: real time      0.1820
    --------------------------------------------
      LOOP:  cpu time      7.4785: real time      7.4964

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2381497E-04  ( 0.2067178E-03)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1457403 magnetization      -0.0675657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62846.51428631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67235304
  PAW double counting   =     84643.17571883   -92076.53910431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.08377970
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76048617 eV

  energy without entropy =    -1002.76048617  energy(sigma->0) =    -1002.76048617


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




--------------------------------------- Iteration      9(  20)  ---------------------------------------


    POTLOK:  cpu time      0.5233: real time      0.5246
    SETDIJ:  cpu time      1.8623: real time      1.8686
    TRIAL :  cpu time      1.9944: real time      2.0003
    CORREC:  cpu time     13.0990: real time     13.1364
    CHARGE:  cpu time      0.1574: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time     17.6376: real time     17.6891

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1536416E-04  (-0.3729585E-04)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1480044 magnetization      -0.0675541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62846.52787679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67230281
  PAW double counting   =     84643.24398929   -92076.64943103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.02809809
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76050153 eV

  energy without entropy =    -1002.76050153  energy(sigma->0) =    -1002.76050153


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




--------------------------------------- Iteration      9(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4462: real time      0.4475
    SETDIJ:  cpu time      1.8557: real time      1.8608
    TRIAL :  cpu time      1.9964: real time      2.0024
    CORREC:  cpu time      3.3310: real time      3.3406
    CHARGE:  cpu time      0.1601: real time      0.1605
    --------------------------------------------
      LOOP:  cpu time      7.7904: real time      7.8132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7074392E-04  (-0.9018101E-04)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1457946 magnetization      -0.0674941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62846.63838166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67585615
  PAW double counting   =     84643.36105573   -92076.93401040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.75356288
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76043079 eV

  energy without entropy =    -1002.76043079  energy(sigma->0) =    -1002.76043079


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




--------------------------------------- Iteration      9(  22)  ---------------------------------------


    POTLOK:  cpu time      0.5093: real time      0.5107
    SETDIJ:  cpu time      1.8681: real time      1.8733
    TRIAL :  cpu time      2.0161: real time      2.0221
    CORREC:  cpu time      3.3285: real time      3.3381
    CHARGE:  cpu time      0.1567: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time      7.8801: real time      7.9026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9636358E-04  (-0.9636260E-05)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1459525 magnetization      -0.0675554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62846.31097666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66356354
  PAW double counting   =     84642.93351684   -92076.31268668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.26255647
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76052715 eV

  energy without entropy =    -1002.76052715  energy(sigma->0) =    -1002.76052715


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




--------------------------------------- Iteration      9(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4461: real time      0.4473
    SETDIJ:  cpu time      1.8700: real time      1.8750
    TRIAL :  cpu time      1.9984: real time      2.0044
    CORREC:  cpu time      3.2714: real time      3.2809
    CHARGE:  cpu time      0.1702: real time      0.1706
    --------------------------------------------
      LOOP:  cpu time      7.7575: real time      7.7796

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6322574E-05  (-0.1989375E-05)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1459446 magnetization      -0.0675799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62846.41345098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66809835
  PAW double counting   =     84643.02457643   -92076.43255533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.13581422
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76053347 eV

  energy without entropy =    -1002.76053347  energy(sigma->0) =    -1002.76053347


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




--------------------------------------- Iteration      9(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4642: real time      0.4656
    SETDIJ:  cpu time      1.8680: real time      1.8731
    TRIAL :  cpu time      2.0310: real time      2.0369
    CORREC:  cpu time      3.2588: real time      3.2680
    CHARGE:  cpu time      0.1567: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time      7.7803: real time      7.8025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1601002E-06  (-0.1225734E-05)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1457821 magnetization      -0.0675838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62846.45405468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67002651
  PAW double counting   =     84643.05106489   -92076.46547746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.09070485
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76053331 eV

  energy without entropy =    -1002.76053331  energy(sigma->0) =    -1002.76053331


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




--------------------------------------- Iteration      9(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4429: real time      0.4442
    SETDIJ:  cpu time      1.8904: real time      1.8956
    TRIAL :  cpu time      2.0058: real time      2.0117
    CORREC:  cpu time      3.3536: real time      3.3630
    CHARGE:  cpu time      0.1571: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time      7.8508: real time      7.8735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3926252E-06  (-0.6146493E-06)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1457338 magnetization      -0.0675877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62846.45654866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67043979
  PAW double counting   =     84643.03189633   -92076.43550105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.09943240
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76053371 eV

  energy without entropy =    -1002.76053371  energy(sigma->0) =    -1002.76053371


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




--------------------------------------- Iteration      9(  26)  ---------------------------------------


    POTLOK:  cpu time      0.5096: real time      0.5111
    SETDIJ:  cpu time      1.8640: real time      1.8691
    TRIAL :  cpu time      2.0606: real time      2.0666
    CORREC:  cpu time      3.3248: real time      3.3343
    CHARGE:  cpu time      0.1570: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time      7.9174: real time      7.9400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1626322E-06  (-0.4923054E-06)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1456951 magnetization      -0.0675900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62846.46641823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67103356
  PAW double counting   =     84643.02913522   -92076.43037904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.09251733
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76053354 eV

  energy without entropy =    -1002.76053354  energy(sigma->0) =    -1002.76053354


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




--------------------------------------- Iteration      9(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4502: real time      0.4517
    SETDIJ:  cpu time      1.8517: real time      1.8566
    TRIAL :  cpu time      2.0049: real time      2.0109
    CORREC:  cpu time      3.2960: real time      3.3056
    CHARGE:  cpu time      0.1566: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time      7.7607: real time      7.7832

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1147419E-06  (-0.3971752E-06)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1456668 magnetization      -0.0675914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62846.47414619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67151668
  PAW double counting   =     84643.02565363   -92076.42470328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.08746654
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76053343 eV

  energy without entropy =    -1002.76053343  energy(sigma->0) =    -1002.76053343


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




--------------------------------------- Iteration      9(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4536: real time      0.4548
    SETDIJ:  cpu time      1.8672: real time      1.8724
    TRIAL :  cpu time      1.9823: real time      1.9882
    CORREC:  cpu time      3.2760: real time      3.2852
    CHARGE:  cpu time      0.1572: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time      7.7373: real time      7.7598

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9145879E-07  (-0.3265973E-06)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1456463 magnetization      -0.0675921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62846.48066703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67192731
  PAW double counting   =     84643.02252678   -92076.41983578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.08309690
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76053334 eV

  energy without entropy =    -1002.76053334  energy(sigma->0) =    -1002.76053334


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




--------------------------------------- Iteration      9(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4487: real time      0.4497
    SETDIJ:  cpu time      1.8845: real time      1.8896
    TRIAL :  cpu time      2.0318: real time      2.0380
    CORREC:  cpu time      3.7394: real time      3.7502
    CHARGE:  cpu time      0.1565: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time      8.2619: real time      8.2859

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7711060E-07  (-0.2715721E-06)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1456311 magnetization      -0.0675927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62846.48628614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67228165
  PAW double counting   =     84643.01984297   -92076.41578623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.07919778
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76053326 eV

  energy without entropy =    -1002.76053326  energy(sigma->0) =    -1002.76053326


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




--------------------------------------- Iteration      9(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4463: real time      0.4475
    SETDIJ:  cpu time      1.8613: real time      1.8676
    TRIAL :  cpu time      2.0010: real time      2.0060
    CORREC:  cpu time      3.2496: real time      3.2575
    CHARGE:  cpu time      0.1701: real time      0.1706
    --------------------------------------------
      LOOP:  cpu time      7.7296: real time      7.7505

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6737537E-07  (-0.2276825E-06)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1456197 magnetization      -0.0675932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62846.49114844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67258835
  PAW double counting   =     84643.01756036   -92076.41241640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.07572935
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76053319 eV

  energy without entropy =    -1002.76053319  energy(sigma->0) =    -1002.76053319


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




--------------------------------------- Iteration      9(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4615: real time      0.4626
    SETDIJ:  cpu time      1.8460: real time      1.8503
    TRIAL :  cpu time      2.0647: real time      2.0698
    CORREC:  cpu time      3.2880: real time      3.2961
    CHARGE:  cpu time      0.1897: real time      0.1901
    --------------------------------------------
      LOOP:  cpu time      7.8514: real time      7.8705

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5967740E-07  (-0.1930227E-06)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1456108 magnetization      -0.0675935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62846.49537623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67285515
  PAW double counting   =     84643.01561475   -92076.40959095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.07264813
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76053313 eV

  energy without entropy =    -1002.76053313  energy(sigma->0) =    -1002.76053313


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




--------------------------------------- Iteration      9(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4725: real time      0.4736
    SETDIJ:  cpu time      1.8630: real time      1.8674
    TRIAL :  cpu time      1.9873: real time      1.9923
    CORREC:  cpu time      3.2974: real time      3.3055
    CHARGE:  cpu time      0.1657: real time      0.1661
    --------------------------------------------
      LOOP:  cpu time      7.7875: real time      7.8065

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5592301E-07  (-0.1673195E-06)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1456038 magnetization      -0.0675939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62846.49905736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67308766
  PAW double counting   =     84643.01395454   -92076.40719986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.06993034
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76053308 eV

  energy without entropy =    -1002.76053308  energy(sigma->0) =    -1002.76053308


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




--------------------------------------- Iteration      9(  33)  ---------------------------------------


    POTLOK:  cpu time      0.5156: real time      0.5169
    SETDIJ:  cpu time      1.8925: real time      1.8970
    TRIAL :  cpu time      2.0219: real time      2.0269
    CORREC:  cpu time      3.4539: real time      3.4623
    CHARGE:  cpu time      0.1650: real time      0.1654
    --------------------------------------------
      LOOP:  cpu time      8.0502: real time      8.0697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5202310E-07  (-0.1455399E-06)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1455976 magnetization      -0.0675942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62846.50231441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67329343
  PAW double counting   =     84643.01251043   -92076.40513863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.06749612
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76053303 eV

  energy without entropy =    -1002.76053303  energy(sigma->0) =    -1002.76053303


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




--------------------------------------- Iteration      9(  34)  ---------------------------------------


    POTLOK:  cpu time      0.5320: real time      0.5333
    SETDIJ:  cpu time      1.8581: real time      1.8625
    TRIAL :  cpu time      1.9887: real time      1.9937
    CORREC:  cpu time      3.2645: real time      3.2725
    CHARGE:  cpu time      0.1561: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time      7.8009: real time      7.8202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5692709E-07  (-0.1315718E-06)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1455919 magnetization      -0.0675945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62846.50519324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67347512
  PAW double counting   =     84643.01126694   -92076.40333950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.06535457
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76053297 eV

  energy without entropy =    -1002.76053297  energy(sigma->0) =    -1002.76053297


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




--------------------------------------- Iteration      9(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4475: real time      0.4486
    SETDIJ:  cpu time      1.8549: real time      1.8593
    TRIAL :  cpu time      2.0159: real time      2.0210
    CORREC:  cpu time      3.2890: real time      3.2970
    CHARGE:  cpu time      0.1567: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time      7.7650: real time      7.7843

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5992479E-07  (-0.1180670E-06)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1455866 magnetization      -0.0675949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62846.50780970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67364002
  PAW double counting   =     84643.01016418   -92076.40171573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.06342396
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76053291 eV

  energy without entropy =    -1002.76053291  energy(sigma->0) =    -1002.76053291


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




--------------------------------------- Iteration      9(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4456: real time      0.4467
    SETDIJ:  cpu time      1.8570: real time      1.8614
    TRIAL :  cpu time      1.9722: real time      1.9771
    CORREC:  cpu time      3.2310: real time      3.2388
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.6651: real time      7.6842

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6325718E-07  (-0.1081809E-06)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1455817 magnetization      -0.0675952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62846.51020202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67379043
  PAW double counting   =     84643.00917835   -92076.40024327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.06166861
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76053285 eV

  energy without entropy =    -1002.76053285  energy(sigma->0) =    -1002.76053285


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




--------------------------------------- Iteration      9(  37)  ---------------------------------------


    POTLOK:  cpu time      0.5120: real time      0.5132
    SETDIJ:  cpu time      1.8895: real time      1.8939
    TRIAL :  cpu time      2.0240: real time      2.0290
    CORREC:  cpu time      3.3362: real time      3.3443
    CHARGE:  cpu time      0.1806: real time      0.1811
    --------------------------------------------
      LOOP:  cpu time      7.9433: real time      7.9629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6402843E-07  (-0.1003026E-06)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1455772 magnetization      -0.0675955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62846.51241781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67392943
  PAW double counting   =     84643.00827928   -92076.39888673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.06004922
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76053278 eV

  energy without entropy =    -1002.76053278  energy(sigma->0) =    -1002.76053278


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




--------------------------------------- Iteration      9(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4773: real time      0.4805
    SETDIJ:  cpu time      1.8483: real time      1.8526
    TRIAL :  cpu time      2.0188: real time      2.0238
    CORREC:  cpu time      3.2832: real time      3.2912
    EDDIAG:  cpu time      0.5463: real time      0.5476
    CHARGE:  cpu time      0.1538: real time      0.1542
    --------------------------------------------
      LOOP:  cpu time      8.3290: real time      8.3511

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6229675E-07  (-0.9348551E-07)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1455732 magnetization      -0.0675957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65513952
  Ewald energy   TEWEN  =     -6901.40336884
  -Hartree energ DENC   =    -62846.51449060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67405917
  PAW double counting   =     84643.00744680   -92076.39762860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.05853177
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76053272 eV

  energy without entropy =    -1002.76053272  energy(sigma->0) =    -1002.76053272


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


  average scaling for gradient   0.4871


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.2933       2 -54.7874       3 -51.7571       4 -55.1575       5 -55.1390
       6 -50.6754       7 -50.6109       8 -52.0158       9 -50.2556      10-103.6688
      11-105.1419      12-103.9433      13-104.8446      14-105.3396      15-103.8945
      16-105.2137      17-106.2512      18-105.7324      19-105.4299      20-105.4362
      21-105.2540      22-104.2847      23-105.4270      24 -85.3222      25 -85.4541
      26 -86.3041      27 -85.2181      28 -85.3438      29 -85.6382      30 -85.2475
      31 -83.8204      32 -87.2028      33 -85.5423      34 -84.4236      35 -85.2471
      36 -85.4771      37 -86.2229      38-125.9822      39-122.8924      40-125.6038
      41-126.4977      42-127.7334      43-125.5148      44-125.3903      45-124.9426
      46-122.3290      47-123.3120      48-127.3050      49-125.3176      50-125.5619
      51-125.5443      52-125.3334      53-124.8868      54-124.2604      55-123.0245
      56-123.2503      57-122.5233      58-125.3617      59-126.5241      60-127.2821
      61-125.4334      62-125.4795      63-125.2750      64-124.2650      65-125.2590
      66-125.1146      67-125.1573      68-125.3779      69-122.5515      70-125.5388
      71-127.7180      72-122.4874      73-126.1879      74-123.5835      75-123.0426
      76-124.9928      77-127.5666      78-126.8285      79-126.7200      80-122.7872
      81-126.9054      82-124.2869      83-122.5266      84-125.9098      85-123.5622
      86-125.3760      87-125.8001      88-125.4646      89-125.5110      90-124.0227
      91-125.5438      92-123.6713      93-123.1081      94-126.7451      95-127.0638
      96-125.4034      97-125.3278      98-123.9650      99-124.9022     100-125.9528
     101-124.9755     102-126.8352     103-126.6822     104-127.0590     105-122.2466
     106-123.8202     107-125.5762     108-124.7030     109-123.2643
 
 
 
 E-fermi :   0.3949     XC(G=0):  -6.8029     alpha+bet : -6.2460

 Fermi energy:         0.3948608566

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1079      1.00000
      2    -141.0987      1.00000
      3    -140.7361      1.00000
      4    -137.9504      1.00000
      5    -137.6802      1.00000
      6    -136.6075      1.00000
      7    -136.5381      1.00000
      8    -136.1863      1.00000
      9    -113.5309      1.00000
     10    -107.0755      1.00000
     11    -106.5569      1.00000
     12    -106.2612      1.00000
     13    -106.2546      1.00000
     14    -106.2494      1.00000
     15    -106.1646      1.00000
     16    -106.0735      1.00000
     17    -106.0346      1.00000
     18    -105.9637      1.00000
     19    -105.6679      1.00000
     20    -105.1072      1.00000
     21    -104.7692      1.00000
     22    -104.7175      1.00000
     23    -104.4902      1.00000
     24     -95.3509      1.00000
     25     -95.3484      1.00000
     26     -95.3289      1.00000
     27     -95.3175      1.00000
     28     -95.3029      1.00000
     29     -95.2897      1.00000
     30     -94.9845      1.00000
     31     -94.9528      1.00000
     32     -94.9323      1.00000
     33     -92.2444      1.00000
     34     -92.1336      1.00000
     35     -92.1195      1.00000
     36     -91.9778      1.00000
     37     -91.8604      1.00000
     38     -91.8463      1.00000
     39     -90.8302      1.00000
     40     -90.8230      1.00000
     41     -90.8113      1.00000
     42     -90.7843      1.00000
     43     -90.7512      1.00000
     44     -90.7220      1.00000
     45     -90.4123      1.00000
     46     -90.4037      1.00000
     47     -90.3895      1.00000
     48     -69.5076      1.00000
     49     -69.4471      1.00000
     50     -69.4319      1.00000
     51     -66.8479      1.00000
     52     -66.7943      1.00000
     53     -66.7687      1.00000
     54     -66.3081      1.00000
     55     -66.2964      1.00000
     56     -66.2512      1.00000
     57     -66.0362      1.00000
     58     -66.0147      1.00000
     59     -66.0054      1.00000
     60     -65.9923      1.00000
     61     -65.9901      1.00000
     62     -65.9894      1.00000
     63     -65.9397      1.00000
     64     -65.9394      1.00000
     65     -65.9366      1.00000
     66     -65.9146      1.00000
     67     -65.9048      1.00000
     68     -65.8588      1.00000
     69     -65.8391      1.00000
     70     -65.8237      1.00000
     71     -65.8145      1.00000
     72     -65.7625      1.00000
     73     -65.7437      1.00000
     74     -65.7310      1.00000
     75     -65.7131      1.00000
     76     -65.7054      1.00000
     77     -65.6382      1.00000
     78     -65.4172      1.00000
     79     -65.4019      1.00000
     80     -65.3696      1.00000
     81     -64.8879      1.00000
     82     -64.8508      1.00000
     83     -64.7666      1.00000
     84     -64.5464      1.00000
     85     -64.5004      1.00000
     86     -64.4928      1.00000
     87     -64.4444      1.00000
     88     -64.4426      1.00000
     89     -64.3988      1.00000
     90     -64.2566      1.00000
     91     -64.2277      1.00000
     92     -64.1726      1.00000
     93     -26.5785      1.00000
     94     -25.8604      1.00000
     95     -25.7718      1.00000
     96     -25.2624      1.00000
     97     -25.0759      1.00000
     98     -24.9994      1.00000
     99     -24.9450      1.00000
    100     -24.7889      1.00000
    101     -24.7025      1.00000
    102     -24.6832      1.00000
    103     -24.5028      1.00000
    104     -24.4829      1.00000
    105     -24.3642      1.00000
    106     -24.1305      1.00000
    107     -23.9085      1.00000
    108     -23.8324      1.00000
    109     -23.7307      1.00000
    110     -23.3661      1.00000
    111     -23.1752      1.00000
    112     -23.1524      1.00000
    113     -23.1054      1.00000
    114     -23.0800      1.00000
    115     -23.0150      1.00000
    116     -22.9641      1.00000
    117     -22.9451      1.00000
    118     -22.9132      1.00000
    119     -22.7767      1.00000
    120     -22.7353      1.00000
    121     -22.6889      1.00000
    122     -22.6045      1.00000
    123     -22.4509      1.00000
    124     -22.3474      1.00000
    125     -22.2705      1.00000
    126     -22.2043      1.00000
    127     -22.1863      1.00000
    128     -22.1284      1.00000
    129     -22.0797      1.00000
    130     -22.0654      1.00000
    131     -22.0481      1.00000
    132     -22.0335      1.00000
    133     -22.0113      1.00000
    134     -21.9545      1.00000
    135     -21.9059      1.00000
    136     -21.8910      1.00000
    137     -21.8765      1.00000
    138     -21.7303      1.00000
    139     -21.7091      1.00000
    140     -21.6803      1.00000
    141     -21.5249      1.00000
    142     -21.3319      1.00000
    143     -21.1537      1.00000
    144     -20.8091      1.00000
    145     -20.7570      1.00000
    146     -20.7165      1.00000
    147     -20.6185      1.00000
    148     -20.6011      1.00000
    149     -20.3556      1.00000
    150     -20.2918      1.00000
    151     -19.8969      1.00000
    152     -19.8674      1.00000
    153     -19.8380      1.00000
    154     -19.7208      1.00000
    155     -19.4729      1.00000
    156     -19.2639      1.00000
    157     -19.2202      1.00000
    158     -19.0894      1.00000
    159     -18.9530      1.00000
    160     -18.8459      1.00000
    161     -18.7889      1.00000
    162     -18.7546      1.00000
    163     -18.5512      1.00000
    164     -18.3648      1.00000
    165     -15.0363      1.00000
    166     -14.3186      1.00000
    167     -14.0328      1.00000
    168     -13.7724      1.00000
    169     -13.3017      1.00000
    170     -12.7842      1.00000
    171     -12.7516      1.00000
    172     -12.5510      1.00000
    173     -12.3023      1.00000
    174     -12.2044      1.00000
    175     -12.0491      1.00000
    176     -11.8800      1.00000
    177     -11.5818      1.00000
    178     -11.5736      1.00000
    179     -11.4242      1.00000
    180     -11.2504      1.00000
    181     -10.9403      1.00000
    182     -10.7624      1.00000
    183     -10.6331      1.00000
    184     -10.5610      1.00000
    185     -10.4078      1.00000
    186     -10.3858      1.00000
    187     -10.2546      1.00000
    188     -10.1579      1.00000
    189     -10.0501      1.00000
    190     -10.0196      1.00000
    191      -9.9180      1.00000
    192      -9.7827      1.00000
    193      -9.7054      1.00000
    194      -9.6115      1.00000
    195      -9.4918      1.00000
    196      -9.4175      1.00000
    197      -9.3044      1.00000
    198      -9.2469      1.00000
    199      -9.2056      1.00000
    200      -9.0668      1.00000
    201      -8.9887      1.00000
    202      -8.9349      1.00000
    203      -8.9274      1.00000
    204      -8.8640      1.00000
    205      -8.8334      1.00000
    206      -8.7998      1.00000
    207      -8.7797      1.00000
    208      -8.7506      1.00000
    209      -8.6352      1.00000
    210      -8.5794      1.00000
    211      -8.5212      1.00000
    212      -8.4707      1.00000
    213      -8.4575      1.00000
    214      -8.3435      1.00000
    215      -8.2710      1.00000
    216      -8.2022      1.00000
    217      -8.0574      1.00000
    218      -8.0241      1.00000
    219      -7.9342      1.00000
    220      -7.8482      1.00000
    221      -7.7934      1.00000
    222      -7.6913      1.00000
    223      -7.6481      1.00000
    224      -7.6047      1.00000
    225      -7.5920      1.00000
    226      -7.5417      1.00000
    227      -7.4848      1.00000
    228      -7.4690      1.00000
    229      -7.4260      1.00000
    230      -7.3679      1.00000
    231      -7.3369      1.00000
    232      -7.2811      1.00000
    233      -7.2712      1.00000
    234      -7.2288      1.00000
    235      -7.0717      1.00000
    236      -7.0143      1.00000
    237      -6.9292      1.00000
    238      -6.8198      1.00000
    239      -6.7930      1.00000
    240      -6.7672      1.00000
    241      -6.6871      1.00000
    242      -6.6058      1.00000
    243      -6.5737      1.00000
    244      -6.5480      1.00000
    245      -6.4901      1.00000
    246      -6.4615      1.00000
    247      -6.4057      1.00000
    248      -6.3542      1.00000
    249      -6.3261      1.00000
    250      -6.3146      1.00000
    251      -6.2290      1.00000
    252      -6.1790      1.00000
    253      -6.1672      1.00000
    254      -6.1396      1.00000
    255      -6.0867      1.00000
    256      -6.0768      1.00000
    257      -6.0290      1.00000
    258      -6.0088      1.00000
    259      -5.9736      1.00000
    260      -5.9519      1.00000
    261      -5.9278      1.00000
    262      -5.9127      1.00000
    263      -5.8726      1.00000
    264      -5.8542      1.00000
    265      -5.8143      1.00000
    266      -5.7964      1.00000
    267      -5.7694      1.00000
    268      -5.7514      1.00000
    269      -5.7207      1.00000
    270      -5.7129      1.00000
    271      -5.6804      1.00000
    272      -5.6409      1.00000
    273      -5.6173      1.00000
    274      -5.6002      1.00000
    275      -5.5524      1.00000
    276      -5.5405      1.00000
    277      -5.5116      1.00000
    278      -5.4994      1.00000
    279      -5.4953      1.00000
    280      -5.4414      1.00000
    281      -5.4165      1.00000
    282      -5.3952      1.00000
    283      -5.3899      1.00000
    284      -5.3553      1.00000
    285      -5.3301      1.00000
    286      -5.3230      1.00000
    287      -5.3051      1.00000
    288      -5.2932      1.00000
    289      -5.2880      1.00000
    290      -5.2258      1.00000
    291      -5.2092      1.00000
    292      -5.1830      1.00000
    293      -5.1268      1.00000
    294      -5.1000      1.00000
    295      -5.0842      1.00000
    296      -5.0339      1.00000
    297      -5.0104      1.00000
    298      -4.9488      1.00000
    299      -4.9273      1.00000
    300      -4.8727      1.00000
    301      -4.8000      1.00000
    302      -4.7904      1.00000
    303      -4.7586      1.00000
    304      -4.6964      1.00000
    305      -4.6462      1.00000
    306      -4.6077      1.00000
    307      -4.5637      1.00000
    308      -4.4945      1.00000
    309      -4.4647      1.00000
    310      -4.4539      1.00000
    311      -4.4252      1.00000
    312      -4.3841      1.00000
    313      -4.3458      1.00000
    314      -4.3085      1.00000
    315      -4.2879      1.00000
    316      -4.2708      1.00000
    317      -4.2371      1.00000
    318      -4.2130      1.00000
    319      -4.1900      1.00000
    320      -4.1322      1.00000
    321      -4.0852      1.00000
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    417       6.2951      0.00000
    418       6.3459      0.00000
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    420       6.4039      0.00000
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    519       9.7971      0.00000
    520       9.8583      0.00000
 Fermi energy:         0.3948608566

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1079      1.00000
      2    -141.0984      1.00000
      3    -140.7361      1.00000
      4    -137.9504      1.00000
      5    -137.6802      1.00000
      6    -136.6076      1.00000
      7    -136.5382      1.00000
      8    -136.1863      1.00000
      9    -113.6051      1.00000
     10    -107.0755      1.00000
     11    -106.5569      1.00000
     12    -106.2612      1.00000
     13    -106.2546      1.00000
     14    -106.2494      1.00000
     15    -106.1646      1.00000
     16    -106.0735      1.00000
     17    -106.0346      1.00000
     18    -105.9637      1.00000
     19    -105.6679      1.00000
     20    -105.1072      1.00000
     21    -104.7692      1.00000
     22    -104.7175      1.00000
     23    -104.4902      1.00000
     24     -95.3509      1.00000
     25     -95.3486      1.00000
     26     -95.3290      1.00000
     27     -95.3178      1.00000
     28     -95.3029      1.00000
     29     -95.2899      1.00000
     30     -94.9845      1.00000
     31     -94.9528      1.00000
     32     -94.9323      1.00000
     33     -92.2444      1.00000
     34     -92.1336      1.00000
     35     -92.1194      1.00000
     36     -91.9778      1.00000
     37     -91.8604      1.00000
     38     -91.8463      1.00000
     39     -90.8302      1.00000
     40     -90.8230      1.00000
     41     -90.8113      1.00000
     42     -90.7843      1.00000
     43     -90.7512      1.00000
     44     -90.7220      1.00000
     45     -90.4123      1.00000
     46     -90.4037      1.00000
     47     -90.3895      1.00000
     48     -69.5242      1.00000
     49     -69.5141      1.00000
     50     -69.5037      1.00000
     51     -66.8479      1.00000
     52     -66.7942      1.00000
     53     -66.7687      1.00000
     54     -66.3081      1.00000
     55     -66.2964      1.00000
     56     -66.2512      1.00000
     57     -66.0362      1.00000
     58     -66.0147      1.00000
     59     -66.0054      1.00000
     60     -65.9923      1.00000
     61     -65.9901      1.00000
     62     -65.9894      1.00000
     63     -65.9397      1.00000
     64     -65.9393      1.00000
     65     -65.9365      1.00000
     66     -65.9145      1.00000
     67     -65.9048      1.00000
     68     -65.8587      1.00000
     69     -65.8390      1.00000
     70     -65.8237      1.00000
     71     -65.8145      1.00000
     72     -65.7624      1.00000
     73     -65.7437      1.00000
     74     -65.7310      1.00000
     75     -65.7131      1.00000
     76     -65.7054      1.00000
     77     -65.6382      1.00000
     78     -65.4172      1.00000
     79     -65.4019      1.00000
     80     -65.3696      1.00000
     81     -64.8879      1.00000
     82     -64.8508      1.00000
     83     -64.7666      1.00000
     84     -64.5464      1.00000
     85     -64.5004      1.00000
     86     -64.4929      1.00000
     87     -64.4444      1.00000
     88     -64.4426      1.00000
     89     -64.3989      1.00000
     90     -64.2566      1.00000
     91     -64.2277      1.00000
     92     -64.1726      1.00000
     93     -26.5738      1.00000
     94     -25.8604      1.00000
     95     -25.7672      1.00000
     96     -25.2599      1.00000
     97     -25.0740      1.00000
     98     -24.9958      1.00000
     99     -24.9441      1.00000
    100     -24.7889      1.00000
    101     -24.7022      1.00000
    102     -24.6808      1.00000
    103     -24.5027      1.00000
    104     -24.4786      1.00000
    105     -24.3609      1.00000
    106     -24.1305      1.00000
    107     -23.9002      1.00000
    108     -23.8243      1.00000
    109     -23.7214      1.00000
    110     -23.3626      1.00000
    111     -23.1741      1.00000
    112     -23.1508      1.00000
    113     -23.1050      1.00000
    114     -23.0795      1.00000
    115     -23.0129      1.00000
    116     -22.9595      1.00000
    117     -22.9445      1.00000
    118     -22.9132      1.00000
    119     -22.7741      1.00000
    120     -22.7345      1.00000
    121     -22.6880      1.00000
    122     -22.6045      1.00000
    123     -22.4484      1.00000
    124     -22.3464      1.00000
    125     -22.2704      1.00000
    126     -22.2038      1.00000
    127     -22.1858      1.00000
    128     -22.1279      1.00000
    129     -22.0797      1.00000
    130     -22.0651      1.00000
    131     -22.0477      1.00000
    132     -22.0333      1.00000
    133     -22.0108      1.00000
    134     -21.9544      1.00000
    135     -21.9059      1.00000
    136     -21.8909      1.00000
    137     -21.8762      1.00000
    138     -21.7303      1.00000
    139     -21.7091      1.00000
    140     -21.6803      1.00000
    141     -21.5101      1.00000
    142     -21.3301      1.00000
    143     -21.1529      1.00000
    144     -20.8090      1.00000
    145     -20.7569      1.00000
    146     -20.7165      1.00000
    147     -20.6184      1.00000
    148     -20.6010      1.00000
    149     -20.3555      1.00000
    150     -20.2916      1.00000
    151     -19.8968      1.00000
    152     -19.8674      1.00000
    153     -19.8380      1.00000
    154     -19.7207      1.00000
    155     -19.4729      1.00000
    156     -19.2638      1.00000
    157     -19.2199      1.00000
    158     -19.0892      1.00000
    159     -18.9530      1.00000
    160     -18.8459      1.00000
    161     -18.7889      1.00000
    162     -18.7546      1.00000
    163     -18.5512      1.00000
    164     -18.3648      1.00000
    165     -15.0327      1.00000
    166     -14.3185      1.00000
    167     -14.0303      1.00000
    168     -13.7689      1.00000
    169     -13.2997      1.00000
    170     -12.7824      1.00000
    171     -12.7514      1.00000
    172     -12.5493      1.00000
    173     -12.2996      1.00000
    174     -12.2028      1.00000
    175     -12.0489      1.00000
    176     -11.8767      1.00000
    177     -11.5770      1.00000
    178     -11.5689      1.00000
    179     -11.4231      1.00000
    180     -11.2487      1.00000
    181     -10.9350      1.00000
    182     -10.7614      1.00000
    183     -10.6316      1.00000
    184     -10.5591      1.00000
    185     -10.4065      1.00000
    186     -10.3847      1.00000
    187     -10.2538      1.00000
    188     -10.1567      1.00000
    189     -10.0486      1.00000
    190     -10.0188      1.00000
    191      -9.9169      1.00000
    192      -9.7809      1.00000
    193      -9.7041      1.00000
    194      -9.6106      1.00000
    195      -9.4909      1.00000
    196      -9.4170      1.00000
    197      -9.3032      1.00000
    198      -9.2452      1.00000
    199      -9.2049      1.00000
    200      -9.0658      1.00000
    201      -8.9876      1.00000
    202      -8.9339      1.00000
    203      -8.9265      1.00000
    204      -8.8632      1.00000
    205      -8.8319      1.00000
    206      -8.7979      1.00000
    207      -8.7780      1.00000
    208      -8.7502      1.00000
    209      -8.6343      1.00000
    210      -8.5767      1.00000
    211      -8.5202      1.00000
    212      -8.4703      1.00000
    213      -8.4563      1.00000
    214      -8.3426      1.00000
    215      -8.2695      1.00000
    216      -8.1997      1.00000
    217      -8.0534      1.00000
    218      -8.0175      1.00000
    219      -7.9333      1.00000
    220      -7.8475      1.00000
    221      -7.7921      1.00000
    222      -7.6895      1.00000
    223      -7.6362      1.00000
    224      -7.6029      1.00000
    225      -7.5863      1.00000
    226      -7.5388      1.00000
    227      -7.4818      1.00000
    228      -7.4637      1.00000
    229      -7.4208      1.00000
    230      -7.3673      1.00000
    231      -7.3330      1.00000
    232      -7.2745      1.00000
    233      -7.2710      1.00000
    234      -7.2282      1.00000
    235      -7.0675      1.00000
    236      -7.0110      1.00000
    237      -6.9273      1.00000
    238      -6.8188      1.00000
    239      -6.7919      1.00000
    240      -6.7632      1.00000
    241      -6.6850      1.00000
    242      -6.6037      1.00000
    243      -6.5728      1.00000
    244      -6.5466      1.00000
    245      -6.4882      1.00000
    246      -6.4593      1.00000
    247      -6.4032      1.00000
    248      -6.3534      1.00000
    249      -6.3251      1.00000
    250      -6.3119      1.00000
    251      -6.2273      1.00000
    252      -6.1772      1.00000
    253      -6.1660      1.00000
    254      -6.1391      1.00000
    255      -6.0836      1.00000
    256      -6.0759      1.00000
    257      -6.0273      1.00000
    258      -6.0061      1.00000
    259      -5.9728      1.00000
    260      -5.9512      1.00000
    261      -5.9256      1.00000
    262      -5.9112      1.00000
    263      -5.8709      1.00000
    264      -5.8518      1.00000
    265      -5.8101      1.00000
    266      -5.7957      1.00000
    267      -5.7670      1.00000
    268      -5.7478      1.00000
    269      -5.7191      1.00000
    270      -5.7115      1.00000
    271      -5.6779      1.00000
    272      -5.6388      1.00000
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    275      -5.5491      1.00000
    276      -5.5323      1.00000
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    279      -5.4929      1.00000
    280      -5.4403      1.00000
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    287      -5.3033      1.00000
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    290      -5.2246      1.00000
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    292      -5.1823      1.00000
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    298      -4.9484      1.00000
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    300      -4.8707      1.00000
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    322      -4.0601      1.00000
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    389       4.2034      0.00000
    390       4.3750      0.00000
    391       4.5205      0.00000
    392       4.7507      0.00000
    393       4.9371      0.00000
    394       4.9888      0.00000
    395       5.0498      0.00000
    396       5.1131      0.00000
    397       5.1864      0.00000
    398       5.2920      0.00000
    399       5.3431      0.00000
    400       5.4020      0.00000
    401       5.5666      0.00000
    402       5.6038      0.00000
    403       5.6332      0.00000
    404       5.6606      0.00000
    405       5.7483      0.00000
    406       5.8186      0.00000
    407       5.8436      0.00000
    408       5.9508      0.00000
    409       6.0125      0.00000
    410       6.0354      0.00000
    411       6.0662      0.00000
    412       6.1435      0.00000
    413       6.1809      0.00000
    414       6.1940      0.00000
    415       6.2172      0.00000
    416       6.2929      0.00000
    417       6.3217      0.00000
    418       6.3651      0.00000
    419       6.4200      0.00000
    420       6.4425      0.00000
    421       6.5079      0.00000
    422       6.5316      0.00000
    423       6.5584      0.00000
    424       6.6254      0.00000
    425       6.6717      0.00000
    426       6.7138      0.00000
    427       6.7591      0.00000
    428       6.8275      0.00000
    429       6.8753      0.00000
    430       6.9057      0.00000
    431       6.9980      0.00000
    432       7.0044      0.00000
    433       7.0354      0.00000
    434       7.0627      0.00000
    435       7.0853      0.00000
    436       7.1436      0.00000
    437       7.1800      0.00000
    438       7.2355      0.00000
    439       7.2806      0.00000
    440       7.3161      0.00000
    441       7.3483      0.00000
    442       7.3589      0.00000
    443       7.3917      0.00000
    444       7.4035      0.00000
    445       7.4433      0.00000
    446       7.4892      0.00000
    447       7.5422      0.00000
    448       7.5442      0.00000
    449       7.5672      0.00000
    450       7.6126      0.00000
    451       7.6292      0.00000
    452       7.6508      0.00000
    453       7.6674      0.00000
    454       7.7229      0.00000
    455       7.7327      0.00000
    456       7.7696      0.00000
    457       7.8379      0.00000
    458       7.8445      0.00000
    459       7.8587      0.00000
    460       7.8818      0.00000
    461       7.9170      0.00000
    462       7.9246      0.00000
    463       7.9335      0.00000
    464       8.0092      0.00000
    465       8.0574      0.00000
    466       8.0915      0.00000
    467       8.1124      0.00000
    468       8.1252      0.00000
    469       8.1735      0.00000
    470       8.2119      0.00000
    471       8.2355      0.00000
    472       8.2568      0.00000
    473       8.2858      0.00000
    474       8.3311      0.00000
    475       8.3704      0.00000
    476       8.3725      0.00000
    477       8.4069      0.00000
    478       8.4320      0.00000
    479       8.4559      0.00000
    480       8.4844      0.00000
    481       8.5235      0.00000
    482       8.5428      0.00000
    483       8.5760      0.00000
    484       8.6343      0.00000
    485       8.6714      0.00000
    486       8.6772      0.00000
    487       8.6950      0.00000
    488       8.7466      0.00000
    489       8.7864      0.00000
    490       8.8198      0.00000
    491       8.8393      0.00000
    492       8.8486      0.00000
    493       8.9130      0.00000
    494       8.9647      0.00000
    495       8.9777      0.00000
    496       8.9793      0.00000
    497       9.0303      0.00000
    498       9.0592      0.00000
    499       9.1087      0.00000
    500       9.1488      0.00000
    501       9.1685      0.00000
    502       9.1927      0.00000
    503       9.2128      0.00000
    504       9.2658      0.00000
    505       9.2981      0.00000
    506       9.3361      0.00000
    507       9.3770      0.00000
    508       9.4029      0.00000
    509       9.4443      0.00000
    510       9.4841      0.00000
    511       9.5656      0.00000
    512       9.5861      0.00000
    513       9.6053      0.00000
    514       9.6298      0.00000
    515       9.6441      0.00000
    516       9.6789      0.00000
    517       9.7345      0.00000
    518       9.7786      0.00000
    519       9.8237      0.00000
    520       9.8682      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
-80.079  15.951 -16.270   0.021  -0.001   0.018   0.019  -0.002
 15.951   3.731  -6.565  -0.006   0.003  -0.003  -0.006   0.004
-16.270  -6.565  15.471   0.009  -0.005   0.005   0.001   0.002
  0.021  -0.006   0.009 -72.943   0.017   0.032 -63.603   0.014
 -0.001   0.003  -0.005   0.017 -72.945  -0.029   0.014 -63.606
  0.018  -0.003   0.005   0.032  -0.029 -72.931   0.027  -0.024
  0.019  -0.006   0.001 -63.603   0.014   0.027 -55.514   0.012
 -0.002   0.004   0.002   0.014 -63.606  -0.024   0.012 -55.516
  0.015  -0.002   0.004   0.027  -0.024 -63.594   0.022  -0.020
  0.029   0.005  -0.038   8.820   0.014   0.020   5.216   0.012
 -0.018  -0.007   0.038   0.014   8.824  -0.018   0.012   5.220
  0.008  -0.002   0.005   0.020  -0.018   8.836   0.017  -0.015
  0.035  -0.009   0.020   0.013  -0.000   0.021   0.011   0.000
  0.018  -0.006   0.010  -0.007   0.022  -0.000  -0.006   0.019
 -0.005   0.001  -0.003  -0.013  -0.008  -0.007  -0.011  -0.006
 -0.032   0.008  -0.020  -0.000   0.013  -0.007   0.000   0.011
  0.006  -0.004   0.010  -0.023   0.000   0.012  -0.020   0.000
 -0.031   0.009  -0.010  -0.007   0.001  -0.019  -0.006   0.001
 -0.019   0.004  -0.002   0.007  -0.021   0.001   0.008  -0.020
  0.004  -0.001   0.003   0.010   0.009   0.005   0.010   0.010
  0.027  -0.008   0.012   0.001  -0.010   0.010   0.001  -0.008
 -0.007   0.003  -0.003   0.020   0.002  -0.011   0.019   0.001
  0.027  -0.006   0.007   0.001  -0.002   0.018  -0.000  -0.002
  0.020   0.000   0.001  -0.010   0.021  -0.002  -0.009   0.019
 -0.003   0.002  -0.001  -0.009  -0.013  -0.002  -0.008  -0.012
 -0.023   0.006  -0.007  -0.002   0.006  -0.016  -0.002   0.005
  0.009  -0.001   0.000  -0.018  -0.003   0.009  -0.016  -0.003
 -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001   0.000
  0.001   0.000  -0.002  -0.001   0.001   0.000  -0.001   0.001
 -0.001  -0.000   0.002  -0.001  -0.001  -0.000  -0.001  -0.001
 -0.000  -0.000   0.001  -0.000  -0.000   0.001  -0.000   0.000
 -0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000
  0.002   0.000  -0.004   0.001  -0.001  -0.000   0.001  -0.001
 -0.001  -0.000   0.004  -0.001   0.000  -0.001  -0.001   0.000
  0.001   0.000   0.000   0.001  -0.002  -0.010   0.001  -0.002
 -0.001  -0.001   0.000   0.009  -0.010  -0.006   0.008  -0.009
  0.001   0.002  -0.000   0.002  -0.002   0.002   0.002  -0.001
  0.000   0.001  -0.000   0.004   0.001  -0.006   0.004   0.001
  0.000   0.000  -0.000   0.002   0.010   0.003   0.002   0.008
 -0.002  -0.003   0.001   0.002   0.001   0.006   0.001   0.001
  0.002   0.003  -0.001   0.011  -0.001  -0.000   0.010  -0.001
 pseudopotential strength for first ion, spin component:           2
-80.026  15.953 -16.307   0.016   0.003   0.015   0.014   0.002
 15.953   3.761  -6.468  -0.004   0.001  -0.001  -0.003   0.001
-16.307  -6.468  15.988  -0.005   0.008   0.001  -0.004   0.006
  0.016  -0.004  -0.005 -72.982   0.003   0.006 -63.643   0.003
  0.003   0.001   0.008   0.003 -72.990  -0.004   0.003 -63.650
  0.015  -0.001   0.001   0.006  -0.004 -72.988   0.007  -0.005
  0.014  -0.003  -0.004 -63.643   0.003   0.007 -55.547   0.003
  0.002   0.001   0.006   0.003 -63.650  -0.005   0.003 -55.553
  0.013  -0.001   0.002   0.007  -0.005 -63.646   0.008  -0.006
  0.015   0.003   0.001   8.736  -0.005  -0.022   5.158  -0.005
 -0.005  -0.005   0.004  -0.005   8.730   0.024  -0.005   5.153
  0.004  -0.004   0.009  -0.022   0.024   8.712  -0.024   0.026
  0.007   0.011  -0.017   0.014   0.001   0.020   0.012   0.001
  0.002   0.003  -0.006  -0.007   0.018   0.001  -0.006   0.016
 -0.003  -0.002   0.003  -0.013  -0.005  -0.007  -0.012  -0.005
 -0.005  -0.012   0.018   0.001   0.011  -0.002   0.001   0.010
 -0.003   0.006  -0.008  -0.020   0.002   0.009  -0.019   0.002
  0.011  -0.005  -0.017  -0.008  -0.001  -0.016  -0.006  -0.001
  0.002  -0.001  -0.002   0.005  -0.015  -0.001   0.005  -0.013
 -0.000   0.001   0.004   0.009   0.005   0.005   0.009   0.005
 -0.014   0.006   0.020  -0.001  -0.006   0.004  -0.001  -0.005
  0.010  -0.003  -0.009   0.015  -0.001  -0.007   0.014  -0.001
 -0.031  -0.015   0.010   0.000   0.001   0.004  -0.001   0.000
 -0.007  -0.003   0.001   0.001   0.003   0.001   0.001   0.003
  0.005   0.003  -0.002  -0.002   0.001  -0.001  -0.001   0.000
  0.034   0.016  -0.010   0.001   0.000   0.001   0.000  -0.001
 -0.017  -0.006   0.004  -0.002  -0.000   0.002  -0.001  -0.001
 -0.000  -0.000   0.001   0.004  -0.001   0.010   0.003  -0.001
  0.000   0.000  -0.000  -0.007   0.007   0.001  -0.006   0.006
 -0.001  -0.000   0.002  -0.001   0.003  -0.003  -0.001   0.003
 -0.000  -0.000   0.000  -0.001  -0.002   0.006  -0.001  -0.002
 -0.000   0.000  -0.000  -0.003  -0.009  -0.002  -0.002  -0.007
  0.001   0.000  -0.002  -0.003   0.003  -0.008  -0.002   0.002
 -0.001  -0.000   0.003  -0.008  -0.001   0.003  -0.007  -0.000
  0.001   0.001  -0.000  -0.007   0.002  -0.021  -0.008   0.002
 -0.001  -0.000  -0.000   0.013  -0.013  -0.001   0.014  -0.014
  0.002   0.001   0.001   0.003  -0.007   0.006   0.003  -0.007
  0.000   0.000   0.001   0.002   0.006  -0.012   0.002   0.006
  0.000  -0.000   0.000   0.006   0.018   0.004   0.006   0.019
 -0.003  -0.001  -0.001   0.007  -0.006   0.017   0.006  -0.006
  0.003   0.002   0.001   0.017   0.002  -0.003   0.018   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.009   1.010  -0.001  -0.132   0.114   0.002   0.141  -0.122  -0.002  -0.004   0.003   0.000  -0.052  -0.006   0.013   0.056
  0.005  -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
  0.001  -0.132   0.000   1.979  -0.015   0.003  -0.001   0.016  -0.002   0.001  -0.000  -0.000   0.037   0.017   0.001   0.006
 -0.001   0.114  -0.000  -0.015   1.994  -0.015   0.016  -0.018   0.015  -0.000   0.001  -0.000   0.004  -0.031   0.033   0.016
  0.000   0.002   0.000   0.003  -0.015   1.982  -0.002   0.015  -0.005  -0.000  -0.000   0.001  -0.022   0.005  -0.009   0.051
 -0.001   0.141  -0.000  -0.001   0.016  -0.002   0.031  -0.017   0.002  -0.001   0.000  -0.000  -0.040  -0.019  -0.001  -0.006
  0.001  -0.122   0.000   0.016  -0.018   0.015  -0.017   0.050  -0.016   0.000  -0.001   0.000  -0.005   0.034  -0.036  -0.017
 -0.000  -0.002  -0.000  -0.002   0.015  -0.005   0.002  -0.016   0.035  -0.000   0.000  -0.001   0.023  -0.005   0.010  -0.055
  0.000  -0.004   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.001   0.000  -0.000   0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001
 -0.000  -0.052  -0.000   0.037   0.004  -0.022  -0.040  -0.005   0.023   0.001   0.000  -0.000   1.996  -0.002  -0.001   0.004
  0.000  -0.006  -0.000   0.017  -0.031   0.005  -0.019   0.034  -0.005   0.000  -0.000   0.000  -0.002   2.001   0.003   0.004
  0.000   0.013   0.000   0.001   0.033  -0.009  -0.001  -0.036   0.010  -0.000   0.000  -0.000  -0.001   0.003   2.000  -0.004
  0.000   0.056   0.000   0.006   0.016   0.051  -0.006  -0.017  -0.055   0.000   0.000   0.001   0.004   0.004  -0.004   1.999
  0.000  -0.017  -0.000   0.014   0.016  -0.003  -0.015  -0.017   0.003  -0.000   0.001  -0.000  -0.003  -0.003  -0.001   0.001
  0.000  -0.002  -0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.004   0.000   0.001   0.000
  0.000  -0.002   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.005  -0.001  -0.001
  0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.001  -0.004   0.001
  0.000   0.001  -0.000  -0.001   0.002  -0.001   0.001  -0.002   0.001  -0.000   0.000  -0.000   0.000  -0.001   0.001  -0.005
  0.000  -0.001   0.000   0.000  -0.001   0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000   0.000   0.001   0.000   0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001  -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  -0.001   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  -0.001
 -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  -0.002  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.001
 -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.002  -0.001
 -0.000  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.001
  0.000   0.001  -0.000   0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -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  -0.001
 -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  -0.001  -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  -0.001   0.000  -0.000  -0.000
 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   0.970  -0.001  -0.130   0.113  -0.018   0.141  -0.123   0.019  -0.004   0.003  -0.000   0.073   0.028  -0.012  -0.074
 -0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000   0.001
  0.000  -0.130   0.000   0.014  -0.017  -0.002  -0.018   0.017   0.000   0.000  -0.001  -0.000   0.001   0.017   0.011   0.006
 -0.000   0.113  -0.000  -0.017   0.012   0.000   0.017  -0.017   0.002  -0.001  -0.000   0.000   0.006  -0.029   0.020  -0.010
 -0.000  -0.018   0.000  -0.002   0.000  -0.004   0.000   0.002  -0.001  -0.000   0.000  -0.001  -0.022   0.002   0.002   0.029
 -0.000   0.141  -0.000  -0.018   0.017   0.000   0.023  -0.018   0.002  -0.001   0.000  -0.000  -0.001  -0.019  -0.011  -0.006
  0.000  -0.123   0.000   0.017  -0.017   0.002  -0.018   0.022  -0.005   0.000  -0.001   0.000  -0.006   0.031  -0.022   0.011
  0.000   0.019  -0.000   0.000   0.002  -0.001   0.002  -0.005   0.007  -0.000   0.000  -0.000   0.024  -0.002  -0.002  -0.032
 -0.000  -0.004   0.000   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001   0.000   0.000
  0.000   0.003  -0.000  -0.001  -0.000   0.000   0.000  -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  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.001
  0.000   0.073  -0.001   0.001   0.006  -0.022  -0.001  -0.006   0.024   0.000   0.000  -0.001  -0.004   0.001  -0.001  -0.004
  0.000   0.028  -0.000   0.017  -0.029   0.002  -0.019   0.031  -0.002   0.001  -0.001   0.000   0.001  -0.008   0.001  -0.001
 -0.000  -0.012   0.000   0.011   0.020   0.002  -0.011  -0.022  -0.002   0.000   0.001   0.000  -0.001   0.001  -0.008   0.000
 -0.000  -0.074   0.001   0.006  -0.010   0.029  -0.006   0.011  -0.032   0.000  -0.000   0.001  -0.004  -0.001   0.000  -0.003
  0.000   0.037  -0.000   0.024   0.008  -0.013  -0.026  -0.008   0.014   0.001   0.000  -0.000   0.001  -0.000  -0.001  -0.002
  0.000  -0.003   0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.012  -0.001  -0.001   0.001
  0.000  -0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.012  -0.000   0.001
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.012  -0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.001  -0.000   0.012
  0.000  -0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.001   0.000   0.002   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000   0.000   0.002
  0.000   0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.002   0.002  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.002  -0.000
 -0.000   0.000  -0.000  -0.000  -0.002  -0.001   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.002
 -0.000  -0.001   0.000  -0.000   0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002  -0.000   0.001
  0.000   0.001  -0.000  -0.002   0.000   0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   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 ----------------------------------------


    FORLOC:  cpu time      0.0083: real time      0.0083
    FORNL :  cpu time      0.3122: real time      0.3130
    STRESS:  cpu time      3.0851: real time      3.0924
    FORCOR:  cpu time      0.4222: real time      0.4231
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1016.65514  1016.65514  1016.65514
  Ewald    -134.55533 -1773.10276 -4994.09124  -966.97859  -599.23410 -2345.66326
  Hartree 22768.52172 21419.76352 18658.23120  -977.97103  -531.27362 -2301.36674
  E(xc)   -4579.30147 -4579.31840 -4578.02862    -0.51055     0.35062    -0.33172
  Local  -38035.52627-35047.57913-29075.99836  1950.97883  1126.61775  4647.98471
  n-local   443.20245   430.20638   416.28902     7.52076    -3.85704     3.08513
  augment  3752.10026  3752.45571  3755.14713    -1.25692     0.79315    -0.80710
  Kinetic 14768.98713 14780.65249 14801.55997   -11.90972     6.60657    -2.83198
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.08363    -0.26706    -0.23576    -0.12724     0.00333     0.06903
  in kB       0.05951    -0.19004    -0.16776    -0.09054     0.00237     0.04912
  external pressure =       -0.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2251.54
      direct lattice vectors                 reciprocal lattice vectors
    13.720324974  0.214204793  0.079276598     0.072242349  0.041177667 -0.000112962
    -6.675497644 11.711211640 -0.117373836    -0.001325288  0.084639558  0.000670789
     0.083718059 -0.108771136 13.890039116    -0.000423518  0.000480203  0.072000351

  length of vectors
    13.722225981 13.480672220 13.890717279     0.083153893  0.084652591  0.072003198


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.717E+03 0.271E+03 -.601E+03   0.717E+03 -.266E+03 0.597E+03   -.353E+00 -.516E+01 0.389E+01
   -.569E+02 0.266E+03 0.249E+03   0.502E+02 -.264E+03 -.247E+03   0.668E+01 -.141E+01 -.219E+01
   -.502E+02 -.258E+03 -.172E+03   0.497E+02 0.269E+03 0.174E+03   0.508E+00 -.112E+02 -.196E+01
   -.176E+03 -.275E+03 0.216E+03   0.177E+03 0.278E+03 -.215E+03   -.201E+00 -.322E+01 -.744E+00
   0.259E+03 0.183E+03 -.853E+01   -.256E+03 -.186E+03 0.372E+01   -.307E+01 0.249E+01 0.482E+01
   -.327E+02 -.264E+03 -.222E+03   0.307E+02 0.263E+03 0.224E+03   0.206E+01 0.354E+00 -.218E+01
   -.262E+03 -.154E+03 0.238E+03   0.265E+03 0.155E+03 -.239E+03   -.219E+01 -.116E+01 0.146E+01
   -.242E+02 0.372E+03 0.292E+03   0.143E+02 -.364E+03 -.283E+03   0.999E+01 -.807E+01 -.824E+01
   0.110E+02 0.314E+03 0.195E+03   -.972E+01 -.312E+03 -.193E+03   -.127E+01 -.173E+01 -.175E+01
   -.136E+03 -.141E+03 0.104E+03   0.135E+03 0.134E+03 -.107E+03   0.757E+00 0.640E+01 0.299E+01
   0.398E+02 0.243E+03 0.129E+03   -.270E+02 -.244E+03 -.130E+03   -.128E+02 0.130E+01 0.987E+00
   -.233E+03 -.825E+02 -.259E+03   0.239E+03 0.744E+02 0.256E+03   -.647E+01 0.807E+01 0.264E+01
   0.442E+01 -.268E+03 -.177E+03   -.102E+02 0.264E+03 0.177E+03   0.584E+01 0.333E+01 -.189E+00
   0.239E+03 -.241E+02 0.277E+03   -.240E+03 0.264E+02 -.268E+03   0.951E+00 -.228E+01 -.855E+01
   -.260E+03 -.134E+03 0.189E+03   0.259E+03 0.134E+03 -.196E+03   0.124E+01 0.163E+00 0.739E+01
   0.358E+02 0.263E+03 0.309E+03   -.315E+02 -.269E+03 -.309E+03   -.428E+01 0.557E+01 0.634E+00
   -.498E+02 0.123E+02 -.272E+03   0.504E+02 -.148E+02 0.277E+03   -.519E+00 0.247E+01 -.448E+01
   -.302E+03 0.137E+03 -.231E+03   0.302E+03 -.141E+03 0.223E+03   0.759E+00 0.391E+01 0.812E+01
   0.259E+03 -.322E+02 0.317E+03   -.259E+03 0.361E+02 -.305E+03   0.241E+00 -.382E+01 -.125E+02
   0.360E+03 -.141E+03 0.155E+03   -.349E+03 0.139E+03 -.162E+03   -.106E+02 0.210E+01 0.734E+01
   -.293E+02 -.288E+03 -.236E+03   0.184E+02 0.290E+03 0.238E+03   0.108E+02 -.200E+01 -.211E+01
   0.184E+03 0.163E+03 -.166E+03   -.186E+03 -.156E+03 0.170E+03   0.171E+01 -.727E+01 -.453E+01
   0.158E+02 -.308E+03 -.306E+03   -.158E+02 0.305E+03 0.294E+03   0.510E-01 0.265E+01 0.122E+02
   0.135E+03 0.527E+02 -.921E+02   -.138E+03 -.517E+02 0.974E+02   0.265E+01 -.113E+01 -.557E+01
   0.884E+02 0.104E+03 -.639E+02   -.853E+02 -.108E+03 0.606E+02   -.329E+01 0.419E+01 0.348E+01
   -.422E+02 -.152E+03 -.672E+02   0.473E+02 0.155E+03 0.634E+02   -.527E+01 -.285E+01 0.397E+01
   0.769E+02 -.131E+03 0.113E+03   -.808E+02 0.134E+03 -.110E+03   0.417E+01 -.302E+01 -.375E+01
   0.983E+02 -.885E+02 0.113E+03   -.983E+02 0.889E+02 -.119E+03   0.221E-01 -.345E+00 0.588E+01
   -.518E+02 0.275E+02 -.131E+03   0.525E+02 -.264E+02 0.137E+03   -.734E+00 -.120E+01 -.660E+01
   -.938E+02 0.137E+03 -.101E+03   0.899E+02 -.135E+03 0.959E+02   0.415E+01 -.159E+01 0.538E+01
   -.681E+02 0.890E+02 -.121E+03   0.675E+02 -.897E+02 0.119E+03   0.680E+00 0.663E+00 0.181E+01
   0.762E+02 0.101E+03 0.133E+03   -.765E+02 -.101E+03 -.127E+03   0.437E+00 -.314E+00 -.540E+01
   -.112E+03 -.624E+02 0.102E+03   0.109E+03 0.667E+02 -.998E+02   0.355E+01 -.449E+01 -.219E+01
   -.778E+02 -.902E+01 0.536E+02   0.789E+02 0.606E+01 -.530E+02   -.113E+01 0.309E+01 -.601E+00
   0.138E+03 -.149E+01 -.101E+03   -.132E+03 -.371E+01 0.997E+02   -.579E+01 0.542E+01 0.156E+01
   0.509E+02 -.750E+02 0.892E+02   -.496E+02 0.746E+02 -.956E+02   -.137E+01 0.400E+00 0.668E+01
   0.745E+02 0.973E+02 -.611E+02   -.728E+02 -.928E+02 0.630E+02   -.175E+01 -.471E+01 -.194E+01
   -.147E+03 0.223E+03 -.143E+03   0.186E+03 -.221E+03 0.144E+03   -.394E+02 -.212E+01 -.107E+01
   -.220E+03 0.221E+03 -.105E+03   0.239E+03 -.239E+03 0.101E+03   -.188E+02 0.174E+02 0.347E+01
   0.114E+03 -.130E+03 -.331E+03   -.964E+02 0.140E+03 0.357E+03   -.172E+02 -.104E+02 -.266E+02
   -.637E+02 -.243E+03 0.360E+03   0.779E+02 0.248E+03 -.386E+03   -.142E+02 -.472E+01 0.259E+02
   0.240E+03 -.197E+02 0.370E+03   -.250E+03 0.398E+02 -.396E+03   0.966E+01 -.202E+02 0.259E+02
   0.768E+01 -.879E+02 -.292E+03   0.145E+02 0.101E+03 0.316E+03   -.222E+02 -.133E+02 -.244E+02
   -.846E+02 -.114E+03 0.277E+03   0.105E+03 0.946E+02 -.294E+03   -.206E+02 0.197E+02 0.171E+02
   0.723E+02 -.179E+03 -.185E+03   -.427E+02 0.197E+03 0.189E+03   -.297E+02 -.181E+02 -.379E+01
   0.259E+03 -.227E+03 0.151E+03   -.279E+03 0.244E+03 -.152E+03   0.204E+02 -.178E+02 0.108E+01
   0.160E+03 -.168E+03 0.925E+02   -.174E+03 0.189E+03 -.879E+02   0.136E+02 -.207E+02 -.459E+01
   -.206E+03 -.975E+02 -.974E+02   0.219E+03 0.810E+02 0.105E+03   -.121E+02 0.165E+02 -.758E+01
   -.663E+02 -.128E+03 0.330E+03   0.897E+02 0.117E+03 -.353E+03   -.234E+02 0.114E+02 0.226E+02
   0.807E+02 0.761E+02 -.342E+03   -.989E+02 -.574E+02 0.364E+03   0.182E+02 -.187E+02 -.225E+02
   -.542E+02 0.132E+03 0.299E+03   0.306E+02 -.147E+03 -.318E+03   0.237E+02 0.146E+02 0.195E+02
   0.806E+02 0.138E+03 -.380E+03   -.995E+02 -.127E+03 0.410E+03   0.190E+02 -.116E+02 -.302E+02
   -.553E+02 0.105E+03 0.163E+03   0.345E+02 -.112E+03 -.170E+03   0.209E+02 0.687E+01 0.691E+01
   0.104E+03 0.125E+03 -.329E+03   -.123E+03 -.112E+03 0.351E+03   0.194E+02 -.129E+02 -.213E+02
   0.122E+03 0.161E+03 0.451E+03   -.127E+03 -.170E+03 -.477E+03   0.477E+01 0.956E+01 0.253E+02
   -.132E+03 -.837E+02 -.199E+03   0.129E+03 0.825E+02 0.219E+03   0.380E+01 0.121E+01 -.200E+02
   -.236E+02 -.138E+03 -.120E+03   0.170E+02 0.141E+03 0.128E+03   0.654E+01 -.232E+01 -.856E+01
   0.347E+03 0.109E+03 0.174E+03   -.371E+03 -.139E+03 -.182E+03   0.233E+02 0.297E+02 0.789E+01
   -.772E+02 0.498E+03 0.250E+02   0.940E+02 -.527E+03 -.172E+02   -.169E+02 0.294E+02 -.786E+01
   -.351E+03 -.218E+03 -.196E+02   0.360E+03 0.232E+03 0.386E+02   -.960E+01 -.135E+02 -.191E+02
   0.325E+03 0.901E+02 0.153E+03   -.349E+03 -.116E+03 -.155E+03   0.237E+02 0.259E+02 0.183E+01
   -.164E+03 0.265E+03 0.225E+02   0.199E+03 -.280E+03 -.204E+02   -.352E+02 0.153E+02 -.209E+01
   0.383E+03 -.143E+03 -.913E+02   -.407E+03 0.132E+03 0.116E+03   0.247E+02 0.107E+02 -.249E+02
   -.555E+02 0.384E+03 -.762E+02   0.772E+02 -.400E+03 0.948E+02   -.218E+02 0.163E+02 -.186E+02
   0.682E+02 -.418E+03 0.810E+02   -.915E+02 0.433E+03 -.105E+03   0.234E+02 -.145E+02 0.238E+02
   -.256E+03 0.138E+03 -.336E+02   0.282E+03 -.129E+03 0.151E+02   -.257E+02 -.893E+01 0.186E+02
   0.182E+03 -.357E+03 -.253E+02   -.215E+03 0.372E+03 0.160E+02   0.332E+02 -.150E+02 0.927E+01
   0.789E+02 -.363E+03 0.316E+02   -.107E+03 0.381E+03 -.462E+02   0.282E+02 -.185E+02 0.146E+02
   -.318E+03 -.323E+03 -.258E+03   0.331E+03 0.341E+03 0.275E+03   -.129E+02 -.181E+02 -.177E+02
   -.377E+03 0.225E+02 -.558E+02   0.404E+03 -.107E+01 0.487E+02   -.269E+02 -.215E+02 0.710E+01
   0.340E+03 0.241E+03 0.504E+01   -.341E+03 -.268E+03 -.847E+01   0.112E+01 0.267E+02 0.346E+01
   0.923E+02 0.196E+03 0.140E+03   -.934E+02 -.201E+03 -.150E+03   0.112E+01 0.506E+01 0.993E+01
   0.311E+02 0.199E+03 0.139E+03   -.519E+02 -.189E+03 -.135E+03   0.208E+02 -.938E+01 -.422E+01
   -.987E+02 -.275E+03 -.261E+03   0.108E+03 0.286E+03 0.271E+03   -.946E+01 -.108E+02 -.953E+01
   -.726E+02 -.312E+03 -.405E+03   0.739E+02 0.327E+03 0.425E+03   -.128E+01 -.153E+02 -.198E+02
   0.221E+03 0.170E+03 -.304E+03   -.251E+03 -.154E+03 0.324E+03   0.303E+02 -.161E+02 -.204E+02
   -.107E+03 0.192E+03 0.393E+03   0.957E+02 -.203E+03 -.424E+03   0.115E+02 0.114E+02 0.314E+02
   -.132E+03 -.283E+03 0.388E+03   0.147E+03 0.286E+03 -.418E+03   -.151E+02 -.255E+01 0.298E+02
   0.968E+02 0.322E+03 -.269E+03   -.109E+03 -.326E+03 0.301E+03   0.118E+02 0.402E+01 -.316E+02
   0.587E+02 0.379E+03 0.263E+03   -.600E+02 -.398E+03 -.274E+03   0.133E+01 0.196E+02 0.112E+02
   0.158E+03 0.883E+02 -.292E+03   -.172E+03 -.968E+02 0.325E+03   0.141E+02 0.847E+01 -.332E+02
   -.881E+02 -.710E+02 0.312E+03   0.106E+03 0.490E+02 -.336E+03   -.182E+02 0.221E+02 0.245E+02
   -.348E+03 -.916E+02 0.453E+03   0.367E+03 0.927E+02 -.477E+03   -.185E+02 -.109E+01 0.248E+02
   -.229E+01 -.205E+03 -.371E+03   0.268E+02 0.209E+03 0.401E+03   -.246E+02 -.478E+01 -.306E+02
   0.871E+02 0.309E+03 0.464E+03   -.937E+02 -.322E+03 -.488E+03   0.661E+01 0.139E+02 0.244E+02
   0.153E+03 -.458E+02 0.327E+03   -.143E+03 0.676E+02 -.344E+03   -.103E+02 -.219E+02 0.176E+02
   -.764E+02 -.571E+02 -.409E+03   0.671E+02 0.372E+02 0.432E+03   0.937E+01 0.200E+02 -.235E+02
   0.275E+03 -.909E+02 0.227E+03   -.275E+03 0.119E+03 -.232E+03   0.863E-01 -.281E+02 0.455E+01
   0.713E+02 0.532E+02 0.309E+03   -.534E+02 -.342E+02 -.324E+03   -.179E+02 -.191E+02 0.149E+02
   -.116E+03 -.297E+02 -.339E+03   0.104E+03 0.968E+01 0.359E+03   0.120E+02 0.201E+02 -.199E+02
   -.251E+03 0.112E+03 -.267E+03   0.251E+03 -.139E+03 0.280E+03   0.443E+00 0.269E+02 -.134E+02
   0.325E+03 -.349E+03 0.122E+03   -.344E+03 0.366E+03 -.131E+03   0.195E+02 -.171E+02 0.897E+01
   0.175E+03 -.382E+03 0.752E+02   -.181E+03 0.403E+03 -.784E+02   0.622E+01 -.214E+02 0.318E+01
   0.510E+02 0.147E+03 -.175E+03   -.409E+02 -.144E+03 0.172E+03   -.101E+02 -.282E+01 0.384E+01
   -.132E+03 -.536E+02 -.202E+03   0.131E+03 0.521E+02 0.198E+03   0.146E+01 0.151E+01 0.403E+01
   0.847E+02 0.148E+03 -.387E+02   -.847E+02 -.139E+03 0.122E+02   -.308E-01 -.902E+01 0.265E+02
   0.293E+03 0.201E+03 -.112E+03   -.315E+03 -.214E+03 0.901E+02   0.219E+02 0.131E+02 0.214E+02
   -.315E+03 -.280E+02 -.761E+02   0.333E+03 0.343E+02 0.511E+02   -.183E+02 -.632E+01 0.251E+02
   -.353E+03 -.324E+02 -.178E+02   0.370E+03 0.461E+02 -.109E+02   -.170E+02 -.137E+02 0.288E+02
   0.116E+03 -.353E+03 -.605E+02   -.122E+03 0.376E+03 0.355E+02   0.645E+01 -.230E+02 0.251E+02
   0.318E+03 0.491E+01 0.426E+02   -.335E+03 -.152E+02 -.149E+02   0.173E+02 0.103E+02 -.278E+02
   0.145E+02 0.167E+03 0.608E+02   -.129E+02 -.173E+03 -.322E+02   -.157E+01 0.635E+01 -.287E+02
   0.346E+03 0.724E+02 0.204E+03   -.365E+03 -.848E+02 -.201E+03   0.191E+02 0.124E+02 -.297E+01
   0.280E+03 0.386E+02 -.704E+00   -.308E+03 -.503E+02 -.267E+01   0.278E+02 0.117E+02 0.338E+01
   -.304E+03 0.357E+03 -.971E+02   0.319E+03 -.376E+03 0.105E+03   -.148E+02 0.191E+02 -.776E+01
   -.160E+03 0.490E+03 -.386E+02   0.165E+03 -.515E+03 0.443E+02   -.492E+01 0.246E+02 -.573E+01
   -.184E+03 -.192E+03 0.745E+02   0.194E+03 0.193E+03 -.487E+02   -.977E+01 -.890E+00 -.259E+02
   -.237E+03 -.233E+03 0.485E+02   0.256E+03 0.248E+03 -.282E+02   -.185E+02 -.149E+02 -.204E+02
   0.451E+02 0.503E+01 -.890E+02   -.551E+02 -.179E+02 0.922E+02   0.100E+02 0.129E+02 -.312E+01
 -----------------------------------------------------------------------------------------------
   -.614E+01 0.601E+00 0.595E+01   0.995E-12 0.274E-12 0.369E-12   0.615E+01 -.520E+00 -.607E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70408      3.93769      9.57871        -0.083383      0.000518      0.067359
     -1.31317      5.17517      7.50828        -0.025789      0.019001     -0.025128
     12.14514      2.97637      1.36482        -0.004926      0.016861     -0.003111
      3.16451      7.77912      7.77002         0.020926      0.017715     -0.007045
      4.00848      3.91387      6.09734        -0.000117      0.013371      0.003294
     -1.28843     10.36641     10.58964         0.013370     -0.015654     -0.015541
      8.40264      6.70190      3.08340        -0.010194     -0.017985     -0.015814
      8.38042      1.53353      3.09095         0.003130      0.021957     -0.016986
      8.56522      9.04146     12.57426        -0.006432     -0.009153     -0.019877
     -3.79097     11.41131     12.39993         0.000899     -0.005676     -0.011109
      5.50631      8.84021     12.39576         0.000836     -0.010721     -0.013881
      8.52025      9.31012      1.71702         0.001563     -0.007449      0.010302
      1.61113      2.85889      1.43082         0.020785     -0.027808     -0.035999
     -1.40498      2.56708     12.18435        -0.011522      0.013771      0.005940
      9.86786      4.22787      3.19396         0.028433     -0.009445     -0.025544
      5.43552      1.51515      2.87256         0.006766      0.000740      0.011869
      1.56527      5.10578     10.81883         0.007723     -0.005599     -0.002612
      8.61826      1.29413      6.10988        -0.016613      0.005044     -0.013384
     -1.24563     10.48997      7.51089         0.000039      0.016138     -0.009567
      5.46790      6.86758      3.17543         0.015362      0.003205     -0.009456
      1.71604     10.52172     10.81765        -0.016793      0.006111     -0.003883
     -2.76415      7.82331     10.55091        -0.012338     -0.005467     -0.019447
      8.55504      6.47989      6.24051        -0.026421     -0.023217      0.016443
     -1.46476      5.06772     10.65131         0.031735     -0.002728      0.017930
      5.57753      1.43610      6.10757         0.016433     -0.001523     -0.003977
      5.58428      6.59213      6.33180        -0.021466      0.015775     -0.057932
     -2.85141      7.75576      7.37434         0.033350      0.007299      0.050668
      3.81137      4.15128      3.02169         0.008829      0.040810      0.010645
      3.09989      7.75819     10.94759        -0.026531      0.008646     -0.028255
     10.17735      4.03169      6.31456         0.011382      0.011069     -0.018306
      2.98402      0.15136      1.74687         0.040719      0.002257      0.020890
      1.65034      5.23429      7.56480         0.045212     -0.016309      0.029324
      1.87110     10.41198      7.60122         0.017345     -0.019999      0.013598
      1.83177      2.52609     12.22938         0.032231     -0.001816      0.023382
      5.29704      9.37450      1.56468        -0.013576     -0.016777      0.025308
      4.18782     11.67696     12.10870         0.024144      0.003858     -0.008393
     10.78956      0.35145      1.36204         0.007367     -0.006167      0.027935
     12.02711      1.21812      1.35894        -0.007297      0.004018      0.003153
     -1.30932      8.73597     10.43566        -0.000226     -0.004913      0.005776
     -0.08926      5.27488     11.28323         0.002595      0.000552     -0.006686
     -1.83253      6.58703      6.93170         0.010935     -0.008421      0.007495
      2.10593      6.66185      7.15485         0.011566     -0.027829     -0.010000
      6.96916      1.69832      6.67272         0.004582     -0.012193      0.005779
      4.98506     10.43526     11.82085         0.003860      0.012877     -0.010348
      6.73405      9.76731      1.68259         0.010805     -0.000593      0.009574
     -5.21462     10.45449     12.44773        -0.005837     -0.010051     -0.000230
      8.55543      3.09836      3.28970         0.008262     -0.005294     -0.002397
      5.07854      5.10650      6.35167        -0.027804     -0.003833      0.020322
      4.78675      3.13081      2.47501         0.016663     -0.006163     -0.002179
      2.33207      8.97063     11.39816         0.003046      0.017686      0.011885
      0.46365     10.10692      7.13491        -0.007903      0.006808     -0.020909
      9.27076      5.04851      7.01321         0.007018     -0.009911      0.007866
      0.31495      2.41557     12.06295        -0.014105      0.021159      0.014014
      2.10696      1.35813      2.12874         0.024025     -0.029699      0.021182
      6.92466      6.53151      2.40440         0.010072      0.001451      0.000985
     11.19704      3.39135      2.53276         0.028178     -0.003634     -0.009359
     -2.46939     10.83156     11.52986        -0.022903      0.011895      0.001798
     -1.95806      3.65803     10.91021        -0.000718      0.002389      0.004652
     -2.13874      3.89147      6.99543         0.001291      0.012934      0.012030
      4.64290      7.36306      7.30564         0.001952      0.038290      0.030300
      5.01840      0.09483      6.51466        -0.011485     -0.003859      0.012132
      4.53124      7.74962     11.40504        -0.016971     -0.008247     -0.011489
      4.79001      8.38964      2.59953        -0.013046      0.023870     -0.005158
      4.29610      0.26539      2.54231        -0.026231      0.006595     -0.017887
     -4.08428      7.60022      6.50393        -0.035912     -0.016950     -0.019373
      2.33159      3.65732     11.29565         0.009400      0.012092      0.010146
      2.45695      4.09871      2.36703        -0.014747     -0.005989     -0.004297
      2.85202     11.71735     11.41445         0.000996      0.003097     -0.020179
      8.79188      8.25676      3.03804         0.005706      0.004142      0.018842
      2.47192     11.64252      6.97140         0.005980     -0.003389     -0.001481
      2.59934      4.22490      6.90072        -0.013799     -0.015654      0.012754
     -4.13155      8.27657     11.39092        -0.008470      0.010818      0.012154
      9.59071      0.93031      2.04059        -0.004631     -0.000742     -0.005550
     -0.05557      3.06803      1.56837         0.025805     -0.001779      0.009495
      0.12890     10.83890     11.21070         0.002399      0.004190      0.013739
     -2.42898      6.13029     11.04652         0.001253      0.001649      0.001451
      0.25588      5.00314      6.95625        -0.029372      0.005615      0.005838
      2.77386      9.18843      7.11164        -0.019518     -0.003817      0.007080
      4.60118      2.54853      6.71971         0.008887      0.002446      0.013542
      7.10526      8.44414     12.20864        -0.018762     -0.005818     -0.007494
      4.42681     10.70296      1.93494        -0.007936     -0.004658     -0.004940
      2.50885      1.26578     11.78049        -0.012314      0.017847      0.012541
      9.50443      5.72129      2.45787         0.001683      0.002513     -0.011600
      6.93535      6.66837      6.97410         0.008697     -0.002417      0.018074
      7.01870      1.16503      2.34579         0.004989     -0.000782     -0.020394
     -2.13965      9.04784      7.04553        -0.001095     -0.008940      0.014833
      2.40874      6.48970     11.38002         0.005761     -0.003489      0.010069
      4.31832      5.56990      2.99332        -0.002140     -0.031178      0.021426
     11.65496      1.20027     11.93543        -0.003429     -0.018664     -0.008627
     -4.41261     10.60448      2.04740        -0.005942     -0.014190      0.009353
      9.68657      2.61592      6.53490         0.006782      0.009791     -0.005356
     11.75047      3.27343     13.78713        -0.016235      0.007122     -0.009880
     -1.43198     11.00891      9.09655         0.010802      0.012036      0.006458
     -1.19995      5.17162      9.09562         0.000909      0.004317      0.034687
      3.09298      7.74217      9.35962        -0.005587     -0.002937      0.008813
      5.53175      1.67096      4.62804        -0.001618      0.000630     -0.007151
      4.83728      8.97089      0.17679         0.005895     -0.006227     -0.025924
      3.31998      0.20760      0.26824        -0.003091      0.001164     -0.032417
     10.46641      4.40866      4.89623        -0.007470      0.007314     -0.000855
      5.41039      7.15257      4.95529         0.014317      0.019397      0.015839
     -3.18960      7.52774      8.81879         0.015725      0.007574     -0.028369
      1.64629      5.08614      9.04465        -0.006851      0.008073     -0.026822
      3.56926      3.80114      4.56434         0.003389     -0.015510      0.004824
      3.77013     11.62566     13.66905        -0.007021     -0.005266      0.002929
     -4.81310      8.48581      0.09685        -0.004167     -0.012156     -0.013255
      8.61553      0.76649      4.48658         0.006284      0.001020     -0.011722
      2.03424     10.43873      9.09576        -0.022391     -0.006623     -0.020951
      2.19716      2.92765     13.65635         0.003679     -0.012437     -0.023491
      8.18025      6.21448      4.63121         0.000360      0.010238      0.003298
 -----------------------------------------------------------------------------------
    total drift:                                0.016452      0.081127     -0.118744


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.76053272 eV

  energy  without entropy=    -1002.76053272  energy(sigma->0) =    -1002.76053272
 
 d Force = 0.1747973E-02[ 0.176E-03, 0.332E-02]  d Energy = 0.1874639E-02-0.127E-03
 d Force =-0.7637864E+00[-0.786E+00,-0.742E+00]  d Ewald  =-0.8094073E+00 0.456E-01


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


    POTLOK:  cpu time      2.3277: real time      2.3332


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


 stress matrix after NEB project (eV)
      0.08363     -0.12601      0.06903
     -0.12724     -0.26706      0.00152
      0.07038      0.00333     -0.23576
  FORCES: max atom, RMS     0.107192    0.028125
  FORCE total and by dimension    0.293637    0.083383
  Stress total and by dimension    0.419166    0.267060
 Conjugate gradient step on ions:
 trial-energy change:   -0.001875  1 .order   -0.001753   -0.003324   -0.000182
  (g-gl).g = 0.559E-02      g.g   = 0.741E-02  gl.gl    = 0.919E-02
 g(Force)  = 0.739E-02   g(Stress)= 0.192E-04 ortho     = 0.281E-03
 gamma     =   0.60899
 trial     =   0.43860
 opt step  =   0.45904  (harmonic =   0.46400) maximal distance =0.00505502
 next E    = -1002.760537   (d E  =  -0.00188)


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


    WAVPRE:  cpu time      0.0188: real time      0.0191
    FEWALD:  cpu time      0.0017: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44644.65 KBytes
  max/ min on nodes  :       1763.50        977.55

    ORTHCH:  cpu time      0.1744: real time      0.1748
    POTLOK:  cpu time      2.3134: real time      2.3188
    EDDIAG:  cpu time      0.5516: real time      0.5529
     LOOP+:  cpu time    295.2811: real time    296.1335


--------------------------------------- Ionic step       10  -------------------------------------------




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


    TRIAL :  cpu time      2.9906: real time      2.9976
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.9979: real time      3.0050

 eigenvalue-minimisations  :  3060
 total energy-change (2. order) : 0.1262956E-04  (-0.6139006E-03)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1455732 magnetization      -0.0675957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65728804
  Ewald energy   TEWEN  =     -6901.36455805
  -Hartree energ DENC   =    -62846.61409426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67611328
  PAW double counting   =     84643.00666794   -92076.39645615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.00232256
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76052015 eV

  energy without entropy =    -1002.76052015  energy(sigma->0) =    -1002.76052015


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




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


    TRIAL :  cpu time      3.3563: real time      3.3642
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3575: real time      3.3656

 eigenvalue-minimisations  :  3570
 total energy-change (2. order) :-0.1647638E-04  (-0.1647573E-04)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1455732 magnetization      -0.0675957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65728804
  Ewald energy   TEWEN  =     -6901.36455805
  -Hartree energ DENC   =    -62846.61409426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67611328
  PAW double counting   =     84643.00666794   -92076.39645615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.00233903
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76053663 eV

  energy without entropy =    -1002.76053663  energy(sigma->0) =    -1002.76053663


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




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


    TRIAL :  cpu time      3.6138: real time      3.6223
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.6148: real time      3.6237

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.1320295E-05  (-0.1319686E-05)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1455732 magnetization      -0.0675957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65728804
  Ewald energy   TEWEN  =     -6901.36455805
  -Hartree energ DENC   =    -62846.61409426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67611328
  PAW double counting   =     84643.00666794   -92076.39645615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.00234035
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76053795 eV

  energy without entropy =    -1002.76053795  energy(sigma->0) =    -1002.76053795


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




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


    TRIAL :  cpu time      2.5911: real time      2.5972
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5920: real time      2.5985

 eigenvalue-minimisations  :  2460
 total energy-change (2. order) :-0.8492498E-07  (-0.8534015E-07)
 number of electron     770.9999715 magnetization       1.0000000
 augmentation part      164.1455732 magnetization      -0.0675957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65728804
  Ewald energy   TEWEN  =     -6901.36455805
  -Hartree energ DENC   =    -62846.61409426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67611328
  PAW double counting   =     84643.00666794   -92076.39645615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.00234044
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76053803 eV

  energy without entropy =    -1002.76053803  energy(sigma->0) =    -1002.76053803


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




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


    TRIAL :  cpu time      2.3306: real time      2.3361
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1722: real time      0.1726
    --------------------------------------------
      LOOP:  cpu time      2.5043: real time      2.5102

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) :-0.1469743E-07  (-0.1574076E-07)
 number of electron     770.9999714 magnetization       1.0000000
 augmentation part      164.1452390 magnetization      -0.0675791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65728804
  Ewald energy   TEWEN  =     -6901.36455805
  -Hartree energ DENC   =    -62846.61409426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67611328
  PAW double counting   =     84643.00666794   -92076.39645615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.00234045
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76053805 eV

  energy without entropy =    -1002.76053805  energy(sigma->0) =    -1002.76053805


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




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


    POTLOK:  cpu time      0.4606: real time      0.4617
    SETDIJ:  cpu time      1.7640: real time      1.7681
    TRIAL :  cpu time      1.9893: real time      1.9943
    CORREC:  cpu time      2.7752: real time      2.7818
    CHARGE:  cpu time      0.1754: real time      0.1758
    --------------------------------------------
      LOOP:  cpu time      7.1655: real time      7.1830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9654119E-05  ( 0.6312718E-07)
 number of electron     770.9999714 magnetization       1.0000000
 augmentation part      164.1451946 magnetization      -0.0675767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65728804
  Ewald energy   TEWEN  =     -6901.36455805
  -Hartree energ DENC   =    -62846.72636003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68368896
  PAW double counting   =     84642.93794359   -92076.29485048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.93052204
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76052839 eV

  energy without entropy =    -1002.76052839  energy(sigma->0) =    -1002.76052839


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4452: real time      0.4463
    SETDIJ:  cpu time      1.8546: real time      1.8590
    TRIAL :  cpu time      1.9650: real time      1.9698
    CORREC:  cpu time      3.2425: real time      3.2504
    CHARGE:  cpu time      0.1562: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      7.6645: real time      7.6834

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1978275E-05  (-0.3258827E-06)
 number of electron     770.9999714 magnetization       1.0000000
 augmentation part      164.1452249 magnetization      -0.0675737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65728804
  Ewald energy   TEWEN  =     -6901.36455805
  -Hartree energ DENC   =    -62846.70666760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68256139
  PAW double counting   =     84642.96597051   -92076.32278917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.94917709
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76053037 eV

  energy without entropy =    -1002.76053037  energy(sigma->0) =    -1002.76053037


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4445: real time      0.4455
    SETDIJ:  cpu time      1.8629: real time      1.8673
    TRIAL :  cpu time      2.0279: real time      2.0330
    CORREC:  cpu time      2.7787: real time      2.7874
    CHARGE:  cpu time      0.1600: real time      0.1604
    --------------------------------------------
      LOOP:  cpu time      7.2751: real time      7.2949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1186127E-06  ( 0.7564603E-07)
 number of electron     770.9999714 magnetization       1.0000000
 augmentation part      164.1450531 magnetization      -0.0675809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65728804
  Ewald energy   TEWEN  =     -6901.36455805
  -Hartree energ DENC   =    -62846.70420536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68208434
  PAW double counting   =     84643.01864432   -92076.38388242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.94274272
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76053025 eV

  energy without entropy =    -1002.76053025  energy(sigma->0) =    -1002.76053025


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4478: real time      0.4489
    SETDIJ:  cpu time      1.8502: real time      1.8545
    TRIAL :  cpu time      2.0121: real time      2.0171
    CORREC:  cpu time      3.2722: real time      3.2802
    CHARGE:  cpu time      0.1712: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time      7.7547: real time      7.7736

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8563802E-06  (-0.1242651E-06)
 number of electron     770.9999714 magnetization       1.0000000
 augmentation part      164.1451083 magnetization      -0.0675793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65728804
  Ewald energy   TEWEN  =     -6901.36455805
  -Hartree energ DENC   =    -62846.68247972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68113230
  PAW double counting   =     84643.00812181   -92076.36140164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.97547545
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76053111 eV

  energy without entropy =    -1002.76053111  energy(sigma->0) =    -1002.76053111


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




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


    POTLOK:  cpu time      0.4578: real time      0.4589
    SETDIJ:  cpu time      1.8820: real time      1.8865
    TRIAL :  cpu time      1.9845: real time      1.9894
    CORREC:  cpu time      3.2890: real time      3.2970
    EDDIAG:  cpu time      0.5599: real time      0.5613
    CHARGE:  cpu time      0.1719: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time      8.3460: real time      8.3679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2273009E-07  (-0.2219389E-07)
 number of electron     770.9999714 magnetization       1.0000000
 augmentation part      164.1451241 magnetization      -0.0675786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.65728804
  Ewald energy   TEWEN  =     -6901.36455805
  -Hartree energ DENC   =    -62846.69279796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68152572
  PAW double counting   =     84643.02218228   -92076.38094717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.96006559
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76053113 eV

  energy without entropy =    -1002.76053113  energy(sigma->0) =    -1002.76053113


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


  average scaling for gradient   0.7282


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.2910       2 -54.7873       3 -51.7569       4 -55.1577       5 -55.1391
       6 -50.6756       7 -50.6112       8 -52.0157       9 -50.2554      10-103.6682
      11-105.1414      12-103.9428      13-104.8442      14-105.3395      15-103.8950
      16-105.2139      17-106.2517      18-105.7324      19-105.4300      20-105.4367
      21-105.2539      22-104.2849      23-105.4263      24 -85.3213      25 -85.4547
      26 -86.3045      27 -85.2183      28 -85.3436      29 -85.6381      30 -85.2470
      31 -83.8202      32 -87.2028      33 -85.5419      34 -84.4233      35 -85.2469
      36 -85.4764      37 -86.2224      38-125.9812      39-122.8921      40-125.6032
      41-126.4971      42-127.7335      43-125.5146      44-125.3894      45-124.9422
      46-122.3285      47-123.3117      48-127.3055      49-125.3174      50-125.5618
      51-125.5442      52-125.3325      53-124.8870      54-124.2601      55-123.0250
      56-123.2502      57-122.5234      58-125.3612      59-126.5232      60-127.2823
      61-125.4336      62-125.4788      63-125.2748      64-124.2646      65-125.2589
      66-125.1146      67-125.1563      68-125.3770      69-122.5512      70-125.5383
      71-127.7178      72-122.4875      73-126.1878      74-123.5831      75-123.0420
      76-124.9922      77-127.5664      78-126.8279      79-126.7205      80-122.7866
      81-126.9044      82-124.2863      83-122.5271      84-125.9095      85-123.5628
      86-125.3760      87-125.7999      88-125.4645      89-125.5101      90-124.0218
      91-125.5432      92-123.6710      93-123.1082      94-126.7446      95-127.0638
      96-125.4038      97-125.3277      98-123.9648      99-124.9020     100-125.9533
     101-124.9752     102-126.8349     103-126.6820     104-127.0586     105-122.2468
     106-123.8203     107-125.5758     108-124.7021     109-123.2636
 
 
 
 E-fermi :   0.3944     XC(G=0):  -6.8028     alpha+bet : -6.2460

 Fermi energy:         0.3944397823

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1081      1.00000
      2    -141.0987      1.00000
      3    -140.7359      1.00000
      4    -137.9503      1.00000
      5    -137.6801      1.00000
      6    -136.6077      1.00000
      7    -136.5384      1.00000
      8    -136.1860      1.00000
      9    -113.5284      1.00000
     10    -107.0760      1.00000
     11    -106.5569      1.00000
     12    -106.2617      1.00000
     13    -106.2548      1.00000
     14    -106.2487      1.00000
     15    -106.1645      1.00000
     16    -106.0734      1.00000
     17    -106.0349      1.00000
     18    -105.9632      1.00000
     19    -105.6676      1.00000
     20    -105.1075      1.00000
     21    -104.7687      1.00000
     22    -104.7180      1.00000
     23    -104.4896      1.00000
     24     -95.3511      1.00000
     25     -95.3485      1.00000
     26     -95.3292      1.00000
     27     -95.3175      1.00000
     28     -95.3031      1.00000
     29     -95.2898      1.00000
     30     -94.9843      1.00000
     31     -94.9526      1.00000
     32     -94.9321      1.00000
     33     -92.2442      1.00000
     34     -92.1334      1.00000
     35     -92.1193      1.00000
     36     -91.9777      1.00000
     37     -91.8603      1.00000
     38     -91.8462      1.00000
     39     -90.8305      1.00000
     40     -90.8232      1.00000
     41     -90.8116      1.00000
     42     -90.7846      1.00000
     43     -90.7515      1.00000
     44     -90.7223      1.00000
     45     -90.4121      1.00000
     46     -90.4034      1.00000
     47     -90.3892      1.00000
     48     -69.5052      1.00000
     49     -69.4448      1.00000
     50     -69.4296      1.00000
     51     -66.8484      1.00000
     52     -66.7948      1.00000
     53     -66.7692      1.00000
     54     -66.3081      1.00000
     55     -66.2964      1.00000
     56     -66.2512      1.00000
     57     -66.0368      1.00000
     58     -66.0149      1.00000
     59     -66.0047      1.00000
     60     -65.9925      1.00000
     61     -65.9907      1.00000
     62     -65.9887      1.00000
     63     -65.9400      1.00000
     64     -65.9399      1.00000
     65     -65.9358      1.00000
     66     -65.9145      1.00000
     67     -65.9048      1.00000
     68     -65.8587      1.00000
     69     -65.8389      1.00000
     70     -65.8236      1.00000
     71     -65.8148      1.00000
     72     -65.7627      1.00000
     73     -65.7436      1.00000
     74     -65.7305      1.00000
     75     -65.7134      1.00000
     76     -65.7049      1.00000
     77     -65.6377      1.00000
     78     -65.4169      1.00000
     79     -65.4016      1.00000
     80     -65.3693      1.00000
     81     -64.8882      1.00000
     82     -64.8511      1.00000
     83     -64.7669      1.00000
     84     -64.5459      1.00000
     85     -64.4999      1.00000
     86     -64.4933      1.00000
     87     -64.4449      1.00000
     88     -64.4422      1.00000
     89     -64.3993      1.00000
     90     -64.2560      1.00000
     91     -64.2270      1.00000
     92     -64.1719      1.00000
     93     -26.5785      1.00000
     94     -25.8599      1.00000
     95     -25.7723      1.00000
     96     -25.2622      1.00000
     97     -25.0756      1.00000
     98     -24.9995      1.00000
     99     -24.9446      1.00000
    100     -24.7883      1.00000
    101     -24.7019      1.00000
    102     -24.6832      1.00000
    103     -24.5024      1.00000
    104     -24.4830      1.00000
    105     -24.3643      1.00000
    106     -24.1301      1.00000
    107     -23.9088      1.00000
    108     -23.8322      1.00000
    109     -23.7303      1.00000
    110     -23.3660      1.00000
    111     -23.1751      1.00000
    112     -23.1523      1.00000
    113     -23.1050      1.00000
    114     -23.0797      1.00000
    115     -23.0148      1.00000
    116     -22.9642      1.00000
    117     -22.9447      1.00000
    118     -22.9127      1.00000
    119     -22.7767      1.00000
    120     -22.7349      1.00000
    121     -22.6889      1.00000
    122     -22.6041      1.00000
    123     -22.4507      1.00000
    124     -22.3471      1.00000
    125     -22.2705      1.00000
    126     -22.2040      1.00000
    127     -22.1859      1.00000
    128     -22.1283      1.00000
    129     -22.0793      1.00000
    130     -22.0648      1.00000
    131     -22.0476      1.00000
    132     -22.0335      1.00000
    133     -22.0111      1.00000
    134     -21.9541      1.00000
    135     -21.9059      1.00000
    136     -21.8907      1.00000
    137     -21.8762      1.00000
    138     -21.7298      1.00000
    139     -21.7090      1.00000
    140     -21.6800      1.00000
    141     -21.5249      1.00000
    142     -21.3317      1.00000
    143     -21.1531      1.00000
    144     -20.8088      1.00000
    145     -20.7569      1.00000
    146     -20.7163      1.00000
    147     -20.6182      1.00000
    148     -20.6011      1.00000
    149     -20.3557      1.00000
    150     -20.2917      1.00000
    151     -19.8973      1.00000
    152     -19.8672      1.00000
    153     -19.8377      1.00000
    154     -19.7206      1.00000
    155     -19.4727      1.00000
    156     -19.2639      1.00000
    157     -19.2200      1.00000
    158     -19.0893      1.00000
    159     -18.9532      1.00000
    160     -18.8458      1.00000
    161     -18.7891      1.00000
    162     -18.7546      1.00000
    163     -18.5512      1.00000
    164     -18.3648      1.00000
    165     -15.0365      1.00000
    166     -14.3182      1.00000
    167     -14.0328      1.00000
    168     -13.7725      1.00000
    169     -13.3016      1.00000
    170     -12.7842      1.00000
    171     -12.7512      1.00000
    172     -12.5509      1.00000
    173     -12.3023      1.00000
    174     -12.2042      1.00000
    175     -12.0488      1.00000
    176     -11.8801      1.00000
    177     -11.5817      1.00000
    178     -11.5738      1.00000
    179     -11.4240      1.00000
    180     -11.2505      1.00000
    181     -10.9402      1.00000
    182     -10.7621      1.00000
    183     -10.6331      1.00000
    184     -10.5609      1.00000
    185     -10.4075      1.00000
    186     -10.3857      1.00000
    187     -10.2544      1.00000
    188     -10.1577      1.00000
    189     -10.0501      1.00000
    190     -10.0195      1.00000
    191      -9.9178      1.00000
    192      -9.7826      1.00000
    193      -9.7054      1.00000
    194      -9.6113      1.00000
    195      -9.4916      1.00000
    196      -9.4173      1.00000
    197      -9.3040      1.00000
    198      -9.2467      1.00000
    199      -9.2053      1.00000
    200      -9.0666      1.00000
    201      -8.9885      1.00000
    202      -8.9348      1.00000
    203      -8.9273      1.00000
    204      -8.8639      1.00000
    205      -8.8332      1.00000
    206      -8.7996      1.00000
    207      -8.7795      1.00000
    208      -8.7503      1.00000
    209      -8.6349      1.00000
    210      -8.5793      1.00000
    211      -8.5210      1.00000
    212      -8.4704      1.00000
    213      -8.4573      1.00000
    214      -8.3431      1.00000
    215      -8.2709      1.00000
    216      -8.2021      1.00000
    217      -8.0573      1.00000
    218      -8.0240      1.00000
    219      -7.9340      1.00000
    220      -7.8481      1.00000
    221      -7.7932      1.00000
    222      -7.6911      1.00000
    223      -7.6480      1.00000
    224      -7.6045      1.00000
    225      -7.5919      1.00000
    226      -7.5415      1.00000
    227      -7.4848      1.00000
    228      -7.4690      1.00000
    229      -7.4259      1.00000
    230      -7.3677      1.00000
    231      -7.3368      1.00000
    232      -7.2811      1.00000
    233      -7.2708      1.00000
    234      -7.2285      1.00000
    235      -7.0717      1.00000
    236      -7.0143      1.00000
    237      -6.9292      1.00000
    238      -6.8196      1.00000
    239      -6.7930      1.00000
    240      -6.7672      1.00000
    241      -6.6868      1.00000
    242      -6.6057      1.00000
    243      -6.5737      1.00000
    244      -6.5477      1.00000
    245      -6.4899      1.00000
    246      -6.4613      1.00000
    247      -6.4057      1.00000
    248      -6.3540      1.00000
    249      -6.3259      1.00000
    250      -6.3145      1.00000
    251      -6.2288      1.00000
    252      -6.1788      1.00000
    253      -6.1670      1.00000
    254      -6.1394      1.00000
    255      -6.0867      1.00000
    256      -6.0767      1.00000
    257      -6.0290      1.00000
    258      -6.0088      1.00000
    259      -5.9734      1.00000
    260      -5.9516      1.00000
    261      -5.9277      1.00000
    262      -5.9126      1.00000
    263      -5.8724      1.00000
    264      -5.8540      1.00000
    265      -5.8142      1.00000
    266      -5.7963      1.00000
    267      -5.7693      1.00000
    268      -5.7513      1.00000
    269      -5.7206      1.00000
    270      -5.7127      1.00000
    271      -5.6801      1.00000
    272      -5.6408      1.00000
    273      -5.6171      1.00000
    274      -5.6000      1.00000
    275      -5.5521      1.00000
    276      -5.5404      1.00000
    277      -5.5115      1.00000
    278      -5.4992      1.00000
    279      -5.4952      1.00000
    280      -5.4412      1.00000
    281      -5.4162      1.00000
    282      -5.3950      1.00000
    283      -5.3897      1.00000
    284      -5.3551      1.00000
    285      -5.3298      1.00000
    286      -5.3228      1.00000
    287      -5.3048      1.00000
    288      -5.2931      1.00000
    289      -5.2877      1.00000
    290      -5.2257      1.00000
    291      -5.2089      1.00000
    292      -5.1830      1.00000
    293      -5.1266      1.00000
    294      -5.0998      1.00000
    295      -5.0841      1.00000
    296      -5.0336      1.00000
    297      -5.0103      1.00000
    298      -4.9486      1.00000
    299      -4.9271      1.00000
    300      -4.8724      1.00000
    301      -4.7999      1.00000
    302      -4.7904      1.00000
    303      -4.7585      1.00000
    304      -4.6962      1.00000
    305      -4.6461      1.00000
    306      -4.6074      1.00000
    307      -4.5635      1.00000
    308      -4.4943      1.00000
    309      -4.4646      1.00000
    310      -4.4536      1.00000
    311      -4.4250      1.00000
    312      -4.3839      1.00000
    313      -4.3457      1.00000
    314      -4.3082      1.00000
    315      -4.2875      1.00000
    316      -4.2705      1.00000
    317      -4.2370      1.00000
    318      -4.2127      1.00000
    319      -4.1898      1.00000
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    414       6.1820      0.00000
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    418       6.3459      0.00000
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    519       9.7972      0.00000
    520       9.8584      0.00000
 Fermi energy:         0.3944397823

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1082      1.00000
      2    -141.0984      1.00000
      3    -140.7359      1.00000
      4    -137.9503      1.00000
      5    -137.6801      1.00000
      6    -136.6078      1.00000
      7    -136.5385      1.00000
      8    -136.1860      1.00000
      9    -113.6026      1.00000
     10    -107.0760      1.00000
     11    -106.5569      1.00000
     12    -106.2617      1.00000
     13    -106.2548      1.00000
     14    -106.2487      1.00000
     15    -106.1645      1.00000
     16    -106.0734      1.00000
     17    -106.0349      1.00000
     18    -105.9631      1.00000
     19    -105.6676      1.00000
     20    -105.1075      1.00000
     21    -104.7687      1.00000
     22    -104.7180      1.00000
     23    -104.4896      1.00000
     24     -95.3511      1.00000
     25     -95.3486      1.00000
     26     -95.3292      1.00000
     27     -95.3178      1.00000
     28     -95.3031      1.00000
     29     -95.2900      1.00000
     30     -94.9843      1.00000
     31     -94.9526      1.00000
     32     -94.9321      1.00000
     33     -92.2443      1.00000
     34     -92.1334      1.00000
     35     -92.1193      1.00000
     36     -91.9777      1.00000
     37     -91.8603      1.00000
     38     -91.8462      1.00000
     39     -90.8304      1.00000
     40     -90.8232      1.00000
     41     -90.8116      1.00000
     42     -90.7846      1.00000
     43     -90.7515      1.00000
     44     -90.7223      1.00000
     45     -90.4121      1.00000
     46     -90.4034      1.00000
     47     -90.3892      1.00000
     48     -69.5219      1.00000
     49     -69.5117      1.00000
     50     -69.5014      1.00000
     51     -66.8484      1.00000
     52     -66.7947      1.00000
     53     -66.7692      1.00000
     54     -66.3081      1.00000
     55     -66.2964      1.00000
     56     -66.2512      1.00000
     57     -66.0368      1.00000
     58     -66.0149      1.00000
     59     -66.0047      1.00000
     60     -65.9925      1.00000
     61     -65.9907      1.00000
     62     -65.9887      1.00000
     63     -65.9399      1.00000
     64     -65.9398      1.00000
     65     -65.9358      1.00000
     66     -65.9145      1.00000
     67     -65.9047      1.00000
     68     -65.8586      1.00000
     69     -65.8389      1.00000
     70     -65.8236      1.00000
     71     -65.8148      1.00000
     72     -65.7627      1.00000
     73     -65.7436      1.00000
     74     -65.7305      1.00000
     75     -65.7134      1.00000
     76     -65.7049      1.00000
     77     -65.6377      1.00000
     78     -65.4169      1.00000
     79     -65.4016      1.00000
     80     -65.3693      1.00000
     81     -64.8882      1.00000
     82     -64.8511      1.00000
     83     -64.7669      1.00000
     84     -64.5459      1.00000
     85     -64.4999      1.00000
     86     -64.4933      1.00000
     87     -64.4449      1.00000
     88     -64.4422      1.00000
     89     -64.3993      1.00000
     90     -64.2560      1.00000
     91     -64.2270      1.00000
     92     -64.1719      1.00000
     93     -26.5738      1.00000
     94     -25.8599      1.00000
     95     -25.7677      1.00000
     96     -25.2597      1.00000
     97     -25.0737      1.00000
     98     -24.9959      1.00000
     99     -24.9437      1.00000
    100     -24.7883      1.00000
    101     -24.7016      1.00000
    102     -24.6808      1.00000
    103     -24.5023      1.00000
    104     -24.4787      1.00000
    105     -24.3610      1.00000
    106     -24.1301      1.00000
    107     -23.9005      1.00000
    108     -23.8241      1.00000
    109     -23.7210      1.00000
    110     -23.3625      1.00000
    111     -23.1739      1.00000
    112     -23.1507      1.00000
    113     -23.1047      1.00000
    114     -23.0792      1.00000
    115     -23.0127      1.00000
    116     -22.9596      1.00000
    117     -22.9441      1.00000
    118     -22.9126      1.00000
    119     -22.7741      1.00000
    120     -22.7342      1.00000
    121     -22.6879      1.00000
    122     -22.6040      1.00000
    123     -22.4483      1.00000
    124     -22.3461      1.00000
    125     -22.2704      1.00000
    126     -22.2035      1.00000
    127     -22.1854      1.00000
    128     -22.1278      1.00000
    129     -22.0792      1.00000
    130     -22.0645      1.00000
    131     -22.0472      1.00000
    132     -22.0333      1.00000
    133     -22.0106      1.00000
    134     -21.9540      1.00000
    135     -21.9058      1.00000
    136     -21.8906      1.00000
    137     -21.8759      1.00000
    138     -21.7298      1.00000
    139     -21.7090      1.00000
    140     -21.6800      1.00000
    141     -21.5102      1.00000
    142     -21.3298      1.00000
    143     -21.1523      1.00000
    144     -20.8087      1.00000
    145     -20.7568      1.00000
    146     -20.7163      1.00000
    147     -20.6182      1.00000
    148     -20.6010      1.00000
    149     -20.3556      1.00000
    150     -20.2915      1.00000
    151     -19.8972      1.00000
    152     -19.8673      1.00000
    153     -19.8377      1.00000
    154     -19.7206      1.00000
    155     -19.4727      1.00000
    156     -19.2639      1.00000
    157     -19.2198      1.00000
    158     -19.0891      1.00000
    159     -18.9532      1.00000
    160     -18.8458      1.00000
    161     -18.7890      1.00000
    162     -18.7547      1.00000
    163     -18.5512      1.00000
    164     -18.3648      1.00000
    165     -15.0329      1.00000
    166     -14.3181      1.00000
    167     -14.0303      1.00000
    168     -13.7690      1.00000
    169     -13.2996      1.00000
    170     -12.7823      1.00000
    171     -12.7510      1.00000
    172     -12.5492      1.00000
    173     -12.2996      1.00000
    174     -12.2027      1.00000
    175     -12.0486      1.00000
    176     -11.8768      1.00000
    177     -11.5769      1.00000
    178     -11.5692      1.00000
    179     -11.4229      1.00000
    180     -11.2488      1.00000
    181     -10.9348      1.00000
    182     -10.7611      1.00000
    183     -10.6316      1.00000
    184     -10.5590      1.00000
    185     -10.4062      1.00000
    186     -10.3846      1.00000
    187     -10.2536      1.00000
    188     -10.1564      1.00000
    189     -10.0486      1.00000
    190     -10.0187      1.00000
    191      -9.9167      1.00000
    192      -9.7808      1.00000
    193      -9.7041      1.00000
    194      -9.6104      1.00000
    195      -9.4907      1.00000
    196      -9.4168      1.00000
    197      -9.3028      1.00000
    198      -9.2450      1.00000
    199      -9.2046      1.00000
    200      -9.0656      1.00000
    201      -8.9874      1.00000
    202      -8.9338      1.00000
    203      -8.9263      1.00000
    204      -8.8631      1.00000
    205      -8.8318      1.00000
    206      -8.7977      1.00000
    207      -8.7778      1.00000
    208      -8.7499      1.00000
    209      -8.6340      1.00000
    210      -8.5765      1.00000
    211      -8.5200      1.00000
    212      -8.4701      1.00000
    213      -8.4561      1.00000
    214      -8.3422      1.00000
    215      -8.2693      1.00000
    216      -8.1996      1.00000
    217      -8.0533      1.00000
    218      -8.0174      1.00000
    219      -7.9330      1.00000
    220      -7.8474      1.00000
    221      -7.7919      1.00000
    222      -7.6893      1.00000
    223      -7.6362      1.00000
    224      -7.6027      1.00000
    225      -7.5862      1.00000
    226      -7.5386      1.00000
    227      -7.4818      1.00000
    228      -7.4637      1.00000
    229      -7.4208      1.00000
    230      -7.3671      1.00000
    231      -7.3328      1.00000
    232      -7.2744      1.00000
    233      -7.2706      1.00000
    234      -7.2278      1.00000
    235      -7.0675      1.00000
    236      -7.0109      1.00000
    237      -6.9274      1.00000
    238      -6.8185      1.00000
    239      -6.7919      1.00000
    240      -6.7633      1.00000
    241      -6.6848      1.00000
    242      -6.6036      1.00000
    243      -6.5727      1.00000
    244      -6.5464      1.00000
    245      -6.4880      1.00000
    246      -6.4591      1.00000
    247      -6.4033      1.00000
    248      -6.3531      1.00000
    249      -6.3249      1.00000
    250      -6.3118      1.00000
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    252      -6.1771      1.00000
    253      -6.1659      1.00000
    254      -6.1389      1.00000
    255      -6.0836      1.00000
    256      -6.0758      1.00000
    257      -6.0272      1.00000
    258      -6.0061      1.00000
    259      -5.9726      1.00000
    260      -5.9509      1.00000
    261      -5.9255      1.00000
    262      -5.9111      1.00000
    263      -5.8708      1.00000
    264      -5.8516      1.00000
    265      -5.8101      1.00000
    266      -5.7955      1.00000
    267      -5.7669      1.00000
    268      -5.7476      1.00000
    269      -5.7190      1.00000
    270      -5.7113      1.00000
    271      -5.6777      1.00000
    272      -5.6387      1.00000
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    274      -5.5986      1.00000
    275      -5.5488      1.00000
    276      -5.5322      1.00000
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    280      -5.4401      1.00000
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    289      -5.2872      1.00000
    290      -5.2245      1.00000
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    292      -5.1823      1.00000
    293      -5.1255      1.00000
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    297      -5.0057      1.00000
    298      -4.9482      1.00000
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    300      -4.8705      1.00000
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    315      -4.2865      1.00000
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    325      -3.9778      1.00000
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    386       1.3528      0.00000
    387       3.3030      0.00000
    388       4.1778      0.00000
    389       4.2034      0.00000
    390       4.3750      0.00000
    391       4.5207      0.00000
    392       4.7508      0.00000
    393       4.9371      0.00000
    394       4.9888      0.00000
    395       5.0498      0.00000
    396       5.1131      0.00000
    397       5.1864      0.00000
    398       5.2921      0.00000
    399       5.3431      0.00000
    400       5.4021      0.00000
    401       5.5667      0.00000
    402       5.6037      0.00000
    403       5.6333      0.00000
    404       5.6607      0.00000
    405       5.7484      0.00000
    406       5.8188      0.00000
    407       5.8436      0.00000
    408       5.9509      0.00000
    409       6.0126      0.00000
    410       6.0356      0.00000
    411       6.0663      0.00000
    412       6.1437      0.00000
    413       6.1811      0.00000
    414       6.1942      0.00000
    415       6.2173      0.00000
    416       6.2929      0.00000
    417       6.3218      0.00000
    418       6.3652      0.00000
    419       6.4200      0.00000
    420       6.4426      0.00000
    421       6.5080      0.00000
    422       6.5318      0.00000
    423       6.5585      0.00000
    424       6.6254      0.00000
    425       6.6718      0.00000
    426       6.7138      0.00000
    427       6.7591      0.00000
    428       6.8277      0.00000
    429       6.8753      0.00000
    430       6.9057      0.00000
    431       6.9981      0.00000
    432       7.0045      0.00000
    433       7.0355      0.00000
    434       7.0628      0.00000
    435       7.0855      0.00000
    436       7.1436      0.00000
    437       7.1800      0.00000
    438       7.2356      0.00000
    439       7.2806      0.00000
    440       7.3163      0.00000
    441       7.3485      0.00000
    442       7.3590      0.00000
    443       7.3917      0.00000
    444       7.4035      0.00000
    445       7.4435      0.00000
    446       7.4892      0.00000
    447       7.5423      0.00000
    448       7.5443      0.00000
    449       7.5673      0.00000
    450       7.6128      0.00000
    451       7.6293      0.00000
    452       7.6508      0.00000
    453       7.6675      0.00000
    454       7.7230      0.00000
    455       7.7327      0.00000
    456       7.7697      0.00000
    457       7.8380      0.00000
    458       7.8446      0.00000
    459       7.8589      0.00000
    460       7.8819      0.00000
    461       7.9171      0.00000
    462       7.9247      0.00000
    463       7.9337      0.00000
    464       8.0092      0.00000
    465       8.0575      0.00000
    466       8.0916      0.00000
    467       8.1125      0.00000
    468       8.1253      0.00000
    469       8.1736      0.00000
    470       8.2120      0.00000
    471       8.2356      0.00000
    472       8.2570      0.00000
    473       8.2860      0.00000
    474       8.3311      0.00000
    475       8.3704      0.00000
    476       8.3726      0.00000
    477       8.4070      0.00000
    478       8.4321      0.00000
    479       8.4559      0.00000
    480       8.4845      0.00000
    481       8.5236      0.00000
    482       8.5430      0.00000
    483       8.5761      0.00000
    484       8.6343      0.00000
    485       8.6715      0.00000
    486       8.6773      0.00000
    487       8.6951      0.00000
    488       8.7467      0.00000
    489       8.7865      0.00000
    490       8.8199      0.00000
    491       8.8394      0.00000
    492       8.8488      0.00000
    493       8.9130      0.00000
    494       8.9648      0.00000
    495       8.9778      0.00000
    496       8.9795      0.00000
    497       9.0303      0.00000
    498       9.0592      0.00000
    499       9.1089      0.00000
    500       9.1489      0.00000
    501       9.1686      0.00000
    502       9.1928      0.00000
    503       9.2130      0.00000
    504       9.2660      0.00000
    505       9.2981      0.00000
    506       9.3362      0.00000
    507       9.3771      0.00000
    508       9.4030      0.00000
    509       9.4444      0.00000
    510       9.4842      0.00000
    511       9.5657      0.00000
    512       9.5862      0.00000
    513       9.6054      0.00000
    514       9.6299      0.00000
    515       9.6441      0.00000
    516       9.6790      0.00000
    517       9.7345      0.00000
    518       9.7787      0.00000
    519       9.8238      0.00000
    520       9.8683      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
-80.079  15.950 -16.270   0.021  -0.001   0.017   0.019  -0.002
 15.950   3.731  -6.565  -0.006   0.003  -0.003  -0.006   0.004
-16.270  -6.565  15.472   0.009  -0.004   0.005   0.001   0.002
  0.021  -0.006   0.009 -72.941   0.017   0.032 -63.602   0.014
 -0.001   0.003  -0.004   0.017 -72.943  -0.029   0.014 -63.604
  0.017  -0.003   0.005   0.032  -0.029 -72.929   0.027  -0.024
  0.019  -0.006   0.001 -63.602   0.014   0.027 -55.513   0.012
 -0.002   0.004   0.002   0.014 -63.604  -0.024   0.012 -55.515
  0.015  -0.002   0.004   0.027  -0.024 -63.593   0.022  -0.020
  0.029   0.005  -0.038   8.821   0.014   0.020   5.217   0.012
 -0.018  -0.007   0.038   0.014   8.825  -0.018   0.012   5.221
  0.008  -0.002   0.005   0.020  -0.018   8.837   0.017  -0.015
  0.035  -0.009   0.020   0.012  -0.000   0.021   0.011   0.000
  0.018  -0.006   0.010  -0.007   0.022  -0.000  -0.006   0.019
 -0.005   0.001  -0.003  -0.013  -0.007  -0.007  -0.011  -0.006
 -0.032   0.008  -0.020  -0.000   0.012  -0.007   0.000   0.010
  0.006  -0.004   0.010  -0.023   0.000   0.012  -0.020   0.000
 -0.031   0.009  -0.010  -0.007   0.001  -0.019  -0.006   0.001
 -0.019   0.004  -0.002   0.007  -0.021   0.001   0.008  -0.020
  0.004  -0.001   0.003   0.010   0.008   0.005   0.010   0.010
  0.027  -0.008   0.012   0.001  -0.009   0.010   0.001  -0.008
 -0.007   0.003  -0.003   0.020   0.002  -0.011   0.019   0.001
  0.027  -0.006   0.007   0.001  -0.002   0.018  -0.000  -0.002
  0.020   0.000   0.001  -0.010   0.021  -0.002  -0.009   0.019
 -0.003   0.002  -0.001  -0.009  -0.013  -0.002  -0.008  -0.012
 -0.023   0.006  -0.007  -0.002   0.006  -0.016  -0.002   0.004
  0.009  -0.001   0.000  -0.018  -0.003   0.009  -0.016  -0.003
 -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001   0.000
  0.001   0.000  -0.002  -0.001   0.001   0.000  -0.001   0.001
 -0.001  -0.000   0.002  -0.001  -0.001  -0.000  -0.001  -0.001
 -0.000  -0.000   0.001  -0.000  -0.000   0.001  -0.000   0.000
 -0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000
  0.002   0.000  -0.004   0.001  -0.001  -0.000   0.001  -0.001
 -0.001  -0.000   0.004  -0.001   0.000  -0.001  -0.001   0.000
  0.001   0.000   0.000   0.001  -0.002  -0.010   0.001  -0.002
 -0.001  -0.001   0.000   0.009  -0.010  -0.006   0.008  -0.009
  0.001   0.002  -0.000   0.002  -0.002   0.002   0.002  -0.001
  0.000   0.001  -0.000   0.004   0.001  -0.006   0.004   0.001
  0.000   0.000  -0.000   0.002   0.010   0.003   0.002   0.008
 -0.002  -0.003   0.001   0.002   0.001   0.006   0.001   0.001
  0.002   0.003  -0.001   0.011  -0.001  -0.000   0.010  -0.001
 pseudopotential strength for first ion, spin component:           2
-80.026  15.953 -16.307   0.016   0.003   0.015   0.014   0.003
 15.953   3.761  -6.468  -0.004   0.001  -0.001  -0.004   0.001
-16.307  -6.468  15.989  -0.005   0.008   0.001  -0.004   0.006
  0.016  -0.004  -0.005 -72.980   0.003   0.006 -63.642   0.003
  0.003   0.001   0.008   0.003 -72.988  -0.004   0.003 -63.648
  0.015  -0.001   0.001   0.006  -0.004 -72.986   0.007  -0.005
  0.014  -0.004  -0.004 -63.642   0.003   0.007 -55.546   0.003
  0.003   0.001   0.006   0.003 -63.648  -0.005   0.003 -55.551
  0.013  -0.001   0.002   0.007  -0.005 -63.644   0.008  -0.006
  0.015   0.003   0.001   8.737  -0.005  -0.022   5.159  -0.005
 -0.005  -0.005   0.004  -0.005   8.731   0.024  -0.005   5.154
  0.003  -0.004   0.009  -0.022   0.024   8.713  -0.024   0.026
  0.007   0.011  -0.017   0.013   0.001   0.020   0.012   0.001
  0.002   0.003  -0.006  -0.007   0.018   0.001  -0.006   0.016
 -0.003  -0.002   0.003  -0.013  -0.005  -0.007  -0.012  -0.005
 -0.005  -0.012   0.018   0.001   0.010  -0.002   0.001   0.009
 -0.003   0.006  -0.008  -0.020   0.002   0.009  -0.019   0.002
  0.011  -0.005  -0.017  -0.007  -0.001  -0.016  -0.006  -0.001
  0.002  -0.001  -0.002   0.005  -0.015  -0.001   0.005  -0.013
 -0.000   0.001   0.004   0.009   0.005   0.004   0.009   0.005
 -0.014   0.006   0.020  -0.001  -0.006   0.004  -0.001  -0.005
  0.010  -0.003  -0.009   0.015  -0.001  -0.006   0.014  -0.001
 -0.031  -0.015   0.010   0.000   0.001   0.004  -0.002   0.000
 -0.007  -0.003   0.001   0.002   0.003   0.001   0.001   0.003
  0.005   0.003  -0.002  -0.002   0.001  -0.001  -0.001   0.000
  0.034   0.016  -0.010   0.001  -0.000   0.001   0.000  -0.001
 -0.017  -0.006   0.004  -0.002  -0.000   0.001  -0.001  -0.001
 -0.000  -0.000   0.001   0.004  -0.001   0.010   0.003  -0.001
  0.000   0.000  -0.000  -0.007   0.007   0.001  -0.006   0.006
 -0.001  -0.000   0.002  -0.001   0.003  -0.003  -0.001   0.003
 -0.000  -0.000   0.000  -0.001  -0.002   0.006  -0.001  -0.002
 -0.000   0.000  -0.000  -0.003  -0.009  -0.002  -0.002  -0.007
  0.001   0.000  -0.002  -0.003   0.003  -0.008  -0.002   0.002
 -0.001  -0.000   0.003  -0.008  -0.001   0.003  -0.007  -0.000
  0.001   0.001  -0.000  -0.007   0.002  -0.021  -0.008   0.002
 -0.001  -0.000  -0.000   0.013  -0.013  -0.001   0.014  -0.014
  0.002   0.001   0.001   0.003  -0.007   0.006   0.003  -0.007
  0.000   0.000   0.001   0.002   0.006  -0.012   0.002   0.006
  0.000  -0.000   0.000   0.006   0.018   0.004   0.006   0.019
 -0.003  -0.001  -0.001   0.007  -0.006   0.017   0.006  -0.006
  0.003   0.002   0.001   0.017   0.002  -0.003   0.018   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.009   1.010  -0.001  -0.132   0.114   0.001   0.141  -0.122  -0.002  -0.004   0.003  -0.000  -0.052  -0.006   0.013   0.056
  0.005  -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
  0.001  -0.132   0.000   1.979  -0.015   0.003  -0.001   0.016  -0.002   0.001  -0.000  -0.000   0.038   0.017   0.001   0.006
 -0.001   0.114  -0.000  -0.015   1.994  -0.015   0.016  -0.018   0.015  -0.000   0.001  -0.000   0.004  -0.031   0.033   0.016
 -0.000   0.001   0.000   0.003  -0.015   1.982  -0.002   0.015  -0.005  -0.000  -0.000   0.001  -0.022   0.005  -0.010   0.051
 -0.001   0.141  -0.000  -0.001   0.016  -0.002   0.031  -0.017   0.002  -0.001   0.000  -0.000  -0.041  -0.018  -0.001  -0.006
  0.001  -0.122   0.000   0.016  -0.018   0.015  -0.017   0.050  -0.016   0.000  -0.001   0.000  -0.005   0.034  -0.036  -0.018
  0.000  -0.002  -0.000  -0.002   0.015  -0.005   0.002  -0.016   0.035  -0.000   0.000  -0.001   0.023  -0.005   0.011  -0.055
  0.000  -0.004   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.001   0.000  -0.000   0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001
 -0.000  -0.052  -0.000   0.038   0.004  -0.022  -0.041  -0.005   0.023   0.001   0.000  -0.000   1.996  -0.002  -0.001   0.004
  0.000  -0.006  -0.000   0.017  -0.031   0.005  -0.018   0.034  -0.005   0.000  -0.000   0.000  -0.002   2.001   0.003   0.004
  0.000   0.013   0.000   0.001   0.033  -0.010  -0.001  -0.036   0.011  -0.000   0.001  -0.000  -0.001   0.003   2.000  -0.004
  0.000   0.056   0.000   0.006   0.016   0.051  -0.006  -0.018  -0.055   0.000   0.000   0.001   0.004   0.004  -0.004   1.999
  0.000  -0.017  -0.000   0.014   0.016  -0.002  -0.015  -0.017   0.002  -0.000   0.001  -0.000  -0.003  -0.003  -0.001   0.001
  0.000  -0.002  -0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.004   0.000   0.001   0.000
  0.000  -0.002   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.005  -0.001  -0.001
  0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.001  -0.004   0.001
  0.000   0.001  -0.000  -0.001   0.002  -0.001   0.001  -0.002   0.001  -0.000   0.000  -0.000   0.000  -0.001   0.001  -0.005
  0.000  -0.001   0.000   0.000  -0.001   0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000   0.000   0.001   0.000   0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001  -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  -0.001   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  -0.001
 -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  -0.002  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.001
  0.000  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.002  -0.001
 -0.000  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.001
  0.000   0.001  -0.000   0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -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  -0.001
 -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  -0.001  -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  -0.001   0.000  -0.000  -0.000
 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   0.970  -0.001  -0.130   0.113  -0.018   0.141  -0.123   0.020  -0.004   0.003  -0.000   0.073   0.028  -0.012  -0.074
 -0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000   0.001
  0.000  -0.130   0.000   0.014  -0.017  -0.002  -0.018   0.017   0.000   0.000  -0.001  -0.000   0.000   0.017   0.011   0.006
 -0.000   0.113  -0.000  -0.017   0.013   0.000   0.017  -0.017   0.002  -0.001  -0.000   0.000   0.006  -0.029   0.021  -0.010
 -0.000  -0.018   0.000  -0.002   0.000  -0.004   0.000   0.002  -0.001  -0.000   0.000  -0.001  -0.022   0.002   0.002   0.029
 -0.000   0.141  -0.000  -0.018   0.017   0.000   0.023  -0.018   0.002  -0.001   0.000  -0.000  -0.000  -0.019  -0.011  -0.006
  0.000  -0.123   0.000   0.017  -0.017   0.002  -0.018   0.023  -0.005   0.000  -0.001   0.000  -0.006   0.031  -0.022   0.011
  0.000   0.020  -0.000   0.000   0.002  -0.001   0.002  -0.005   0.007  -0.000   0.000  -0.000   0.024  -0.002  -0.002  -0.032
 -0.000  -0.004   0.000   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001   0.000   0.000
  0.000   0.003  -0.000  -0.001  -0.000   0.000   0.000  -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  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.001
  0.000   0.073  -0.001   0.000   0.006  -0.022  -0.000  -0.006   0.024   0.000   0.000  -0.001  -0.004   0.001  -0.001  -0.004
  0.000   0.028  -0.000   0.017  -0.029   0.002  -0.019   0.031  -0.002   0.001  -0.001   0.000   0.001  -0.008   0.001  -0.001
 -0.000  -0.012   0.000   0.011   0.021   0.002  -0.011  -0.022  -0.002   0.000   0.001   0.000  -0.001   0.001  -0.008   0.000
 -0.000  -0.074   0.001   0.006  -0.010   0.029  -0.006   0.011  -0.032   0.000  -0.000   0.001  -0.004  -0.001   0.000  -0.003
  0.000   0.037  -0.000   0.024   0.008  -0.013  -0.026  -0.008   0.014   0.001   0.000  -0.000   0.001  -0.000  -0.001  -0.002
  0.000  -0.003   0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.012  -0.001  -0.001   0.001
  0.000  -0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.012  -0.000   0.001
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.012  -0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.001  -0.000   0.012
  0.000  -0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.001   0.000   0.002   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000   0.000   0.002
  0.000   0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.002   0.002  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.002  -0.000
 -0.000   0.000  -0.000  -0.000  -0.002  -0.001   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.002
 -0.000  -0.001   0.000  -0.000   0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002  -0.000   0.001
  0.000   0.001  -0.000  -0.002   0.000   0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   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 ----------------------------------------


    FORLOC:  cpu time      0.0082: real time      0.0082
    FORNL :  cpu time      0.3213: real time      0.3220
    STRESS:  cpu time      2.9991: real time      3.0076
    FORCOR:  cpu time      0.4057: real time      0.4068
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1016.65729  1016.65729  1016.65729
  Ewald    -134.54351 -1773.10236 -4994.06462  -967.13426  -599.40235 -2345.90749
  Hartree 22768.54175 21419.87208 18658.28185  -978.12009  -531.43273 -2301.56928
  E(xc)   -4579.30995 -4579.32667 -4578.03633    -0.51068     0.35045    -0.33188
  Local  -38035.51890-35047.66528-29076.04325  1951.28287  1126.94739  4648.42822
  n-local   443.22082   430.21577   416.29737     7.52192    -3.85616     3.08471
  augment  3752.07181  3752.42471  3755.11897    -1.25806     0.79355    -0.80696
  Kinetic 14769.04164 14780.71302 14801.62665   -11.91299     6.60063    -2.83795
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.16095    -0.21145    -0.16207    -0.13129     0.00078     0.05937
  in kB       0.11453    -0.15047    -0.11533    -0.09342     0.00056     0.04225
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2251.53
      direct lattice vectors                 reciprocal lattice vectors
    13.720311077  0.214212335  0.079304841     0.072242402  0.041177583 -0.000113136
    -6.675485152 11.711221489 -0.117381467    -0.001325335  0.084639461  0.000670747
     0.083747019 -0.108763632 13.890008284    -0.000423667  0.000480167  0.072000512

  length of vectors
    13.722212366 13.480674656 13.890686564     0.083153898  0.084652495  0.072003359


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.717E+03 0.271E+03 -.601E+03   0.718E+03 -.266E+03 0.597E+03   -.339E+00 -.516E+01 0.388E+01
   -.569E+02 0.266E+03 0.250E+03   0.502E+02 -.264E+03 -.247E+03   0.669E+01 -.141E+01 -.219E+01
   -.502E+02 -.258E+03 -.173E+03   0.497E+02 0.269E+03 0.174E+03   0.508E+00 -.112E+02 -.196E+01
   -.176E+03 -.275E+03 0.216E+03   0.177E+03 0.278E+03 -.215E+03   -.200E+00 -.322E+01 -.746E+00
   0.259E+03 0.183E+03 -.856E+01   -.256E+03 -.186E+03 0.375E+01   -.307E+01 0.249E+01 0.482E+01
   -.327E+02 -.264E+03 -.222E+03   0.307E+02 0.263E+03 0.224E+03   0.206E+01 0.355E+00 -.218E+01
   -.262E+03 -.154E+03 0.238E+03   0.265E+03 0.155E+03 -.239E+03   -.220E+01 -.116E+01 0.146E+01
   -.243E+02 0.372E+03 0.292E+03   0.143E+02 -.364E+03 -.283E+03   0.999E+01 -.807E+01 -.824E+01
   0.110E+02 0.314E+03 0.195E+03   -.970E+01 -.312E+03 -.193E+03   -.127E+01 -.173E+01 -.175E+01
   -.136E+03 -.141E+03 0.104E+03   0.135E+03 0.134E+03 -.107E+03   0.757E+00 0.640E+01 0.299E+01
   0.398E+02 0.243E+03 0.129E+03   -.270E+02 -.244E+03 -.130E+03   -.128E+02 0.131E+01 0.991E+00
   -.233E+03 -.825E+02 -.259E+03   0.239E+03 0.744E+02 0.256E+03   -.648E+01 0.807E+01 0.264E+01
   0.441E+01 -.268E+03 -.177E+03   -.102E+02 0.264E+03 0.177E+03   0.585E+01 0.332E+01 -.191E+00
   0.239E+03 -.241E+02 0.277E+03   -.240E+03 0.264E+02 -.268E+03   0.955E+00 -.228E+01 -.856E+01
   -.260E+03 -.134E+03 0.189E+03   0.259E+03 0.134E+03 -.196E+03   0.124E+01 0.165E+00 0.740E+01
   0.358E+02 0.263E+03 0.309E+03   -.315E+02 -.269E+03 -.309E+03   -.428E+01 0.557E+01 0.632E+00
   -.498E+02 0.123E+02 -.272E+03   0.503E+02 -.148E+02 0.277E+03   -.517E+00 0.247E+01 -.448E+01
   -.302E+03 0.137E+03 -.231E+03   0.302E+03 -.141E+03 0.223E+03   0.758E+00 0.391E+01 0.812E+01
   0.259E+03 -.322E+02 0.317E+03   -.259E+03 0.361E+02 -.305E+03   0.242E+00 -.382E+01 -.125E+02
   0.360E+03 -.141E+03 0.155E+03   -.349E+03 0.139E+03 -.162E+03   -.106E+02 0.209E+01 0.734E+01
   -.293E+02 -.288E+03 -.236E+03   0.184E+02 0.290E+03 0.238E+03   0.108E+02 -.200E+01 -.211E+01
   0.184E+03 0.163E+03 -.166E+03   -.186E+03 -.156E+03 0.170E+03   0.171E+01 -.727E+01 -.453E+01
   0.158E+02 -.308E+03 -.306E+03   -.158E+02 0.305E+03 0.294E+03   0.579E-01 0.265E+01 0.122E+02
   0.135E+03 0.527E+02 -.921E+02   -.138E+03 -.517E+02 0.974E+02   0.265E+01 -.113E+01 -.557E+01
   0.884E+02 0.104E+03 -.639E+02   -.853E+02 -.108E+03 0.606E+02   -.329E+01 0.419E+01 0.348E+01
   -.422E+02 -.152E+03 -.672E+02   0.473E+02 0.155E+03 0.633E+02   -.528E+01 -.285E+01 0.396E+01
   0.769E+02 -.131E+03 0.113E+03   -.808E+02 0.134E+03 -.110E+03   0.417E+01 -.302E+01 -.374E+01
   0.983E+02 -.885E+02 0.113E+03   -.983E+02 0.889E+02 -.119E+03   0.234E-01 -.341E+00 0.588E+01
   -.518E+02 0.275E+02 -.131E+03   0.525E+02 -.264E+02 0.137E+03   -.735E+00 -.120E+01 -.660E+01
   -.938E+02 0.137E+03 -.101E+03   0.899E+02 -.135E+03 0.959E+02   0.415E+01 -.159E+01 0.538E+01
   -.681E+02 0.890E+02 -.121E+03   0.675E+02 -.897E+02 0.119E+03   0.683E+00 0.664E+00 0.181E+01
   0.762E+02 0.101E+03 0.133E+03   -.765E+02 -.101E+03 -.127E+03   0.439E+00 -.313E+00 -.540E+01
   -.112E+03 -.624E+02 0.102E+03   0.109E+03 0.667E+02 -.998E+02   0.355E+01 -.449E+01 -.219E+01
   -.778E+02 -.902E+01 0.536E+02   0.789E+02 0.606E+01 -.529E+02   -.113E+01 0.309E+01 -.597E+00
   0.138E+03 -.148E+01 -.101E+03   -.132E+03 -.372E+01 0.997E+02   -.579E+01 0.541E+01 0.155E+01
   0.509E+02 -.750E+02 0.892E+02   -.496E+02 0.746E+02 -.956E+02   -.136E+01 0.400E+00 0.667E+01
   0.745E+02 0.973E+02 -.611E+02   -.728E+02 -.928E+02 0.630E+02   -.174E+01 -.471E+01 -.194E+01
   -.147E+03 0.223E+03 -.143E+03   0.186E+03 -.221E+03 0.144E+03   -.394E+02 -.212E+01 -.107E+01
   -.220E+03 0.221E+03 -.105E+03   0.239E+03 -.239E+03 0.101E+03   -.188E+02 0.174E+02 0.347E+01
   0.114E+03 -.130E+03 -.331E+03   -.964E+02 0.140E+03 0.357E+03   -.172E+02 -.104E+02 -.266E+02
   -.637E+02 -.243E+03 0.360E+03   0.779E+02 0.248E+03 -.386E+03   -.142E+02 -.471E+01 0.259E+02
   0.240E+03 -.197E+02 0.370E+03   -.250E+03 0.397E+02 -.396E+03   0.966E+01 -.202E+02 0.259E+02
   0.767E+01 -.879E+02 -.292E+03   0.145E+02 0.101E+03 0.316E+03   -.222E+02 -.133E+02 -.244E+02
   -.846E+02 -.114E+03 0.277E+03   0.105E+03 0.946E+02 -.294E+03   -.206E+02 0.197E+02 0.172E+02
   0.723E+02 -.179E+03 -.185E+03   -.427E+02 0.197E+03 0.189E+03   -.297E+02 -.181E+02 -.379E+01
   0.259E+03 -.227E+03 0.151E+03   -.279E+03 0.244E+03 -.152E+03   0.204E+02 -.178E+02 0.109E+01
   0.160E+03 -.168E+03 0.925E+02   -.174E+03 0.189E+03 -.879E+02   0.136E+02 -.207E+02 -.459E+01
   -.206E+03 -.975E+02 -.974E+02   0.218E+03 0.810E+02 0.105E+03   -.121E+02 0.165E+02 -.757E+01
   -.663E+02 -.128E+03 0.330E+03   0.897E+02 0.117E+03 -.353E+03   -.234E+02 0.114E+02 0.226E+02
   0.807E+02 0.761E+02 -.342E+03   -.989E+02 -.574E+02 0.364E+03   0.182E+02 -.187E+02 -.225E+02
   -.542E+02 0.132E+03 0.299E+03   0.306E+02 -.147E+03 -.318E+03   0.237E+02 0.146E+02 0.195E+02
   0.806E+02 0.138E+03 -.380E+03   -.995E+02 -.127E+03 0.410E+03   0.190E+02 -.116E+02 -.302E+02
   -.553E+02 0.105E+03 0.163E+03   0.344E+02 -.112E+03 -.170E+03   0.209E+02 0.687E+01 0.691E+01
   0.104E+03 0.125E+03 -.329E+03   -.123E+03 -.112E+03 0.351E+03   0.194E+02 -.129E+02 -.213E+02
   0.122E+03 0.161E+03 0.451E+03   -.127E+03 -.170E+03 -.477E+03   0.477E+01 0.956E+01 0.253E+02
   -.132E+03 -.837E+02 -.199E+03   0.129E+03 0.825E+02 0.219E+03   0.380E+01 0.120E+01 -.200E+02
   -.235E+02 -.138E+03 -.120E+03   0.170E+02 0.141E+03 0.128E+03   0.654E+01 -.232E+01 -.856E+01
   0.347E+03 0.109E+03 0.174E+03   -.371E+03 -.139E+03 -.182E+03   0.233E+02 0.297E+02 0.789E+01
   -.772E+02 0.498E+03 0.250E+02   0.940E+02 -.527E+03 -.172E+02   -.169E+02 0.294E+02 -.786E+01
   -.351E+03 -.218E+03 -.196E+02   0.360E+03 0.232E+03 0.387E+02   -.960E+01 -.135E+02 -.191E+02
   0.325E+03 0.901E+02 0.153E+03   -.349E+03 -.116E+03 -.155E+03   0.237E+02 0.259E+02 0.184E+01
   -.164E+03 0.265E+03 0.225E+02   0.199E+03 -.280E+03 -.204E+02   -.352E+02 0.153E+02 -.209E+01
   0.383E+03 -.143E+03 -.913E+02   -.407E+03 0.132E+03 0.116E+03   0.247E+02 0.107E+02 -.249E+02
   -.555E+02 0.384E+03 -.762E+02   0.772E+02 -.400E+03 0.948E+02   -.218E+02 0.163E+02 -.186E+02
   0.682E+02 -.418E+03 0.810E+02   -.915E+02 0.433E+03 -.105E+03   0.234E+02 -.145E+02 0.238E+02
   -.256E+03 0.138E+03 -.336E+02   0.282E+03 -.129E+03 0.151E+02   -.257E+02 -.893E+01 0.186E+02
   0.182E+03 -.357E+03 -.252E+02   -.215E+03 0.372E+03 0.160E+02   0.332E+02 -.150E+02 0.927E+01
   0.789E+02 -.363E+03 0.317E+02   -.107E+03 0.381E+03 -.462E+02   0.282E+02 -.185E+02 0.146E+02
   -.318E+03 -.323E+03 -.258E+03   0.331E+03 0.341E+03 0.275E+03   -.129E+02 -.181E+02 -.177E+02
   -.377E+03 0.225E+02 -.558E+02   0.404E+03 -.106E+01 0.487E+02   -.269E+02 -.215E+02 0.710E+01
   0.340E+03 0.241E+03 0.502E+01   -.341E+03 -.268E+03 -.845E+01   0.112E+01 0.267E+02 0.345E+01
   0.923E+02 0.196E+03 0.140E+03   -.934E+02 -.201E+03 -.150E+03   0.112E+01 0.506E+01 0.993E+01
   0.311E+02 0.199E+03 0.139E+03   -.519E+02 -.189E+03 -.135E+03   0.208E+02 -.938E+01 -.422E+01
   -.987E+02 -.275E+03 -.261E+03   0.108E+03 0.286E+03 0.271E+03   -.946E+01 -.108E+02 -.953E+01
   -.726E+02 -.312E+03 -.405E+03   0.739E+02 0.327E+03 0.425E+03   -.128E+01 -.153E+02 -.198E+02
   0.221E+03 0.170E+03 -.304E+03   -.251E+03 -.154E+03 0.324E+03   0.303E+02 -.161E+02 -.204E+02
   -.107E+03 0.192E+03 0.393E+03   0.957E+02 -.203E+03 -.424E+03   0.115E+02 0.114E+02 0.314E+02
   -.132E+03 -.283E+03 0.388E+03   0.147E+03 0.286E+03 -.418E+03   -.151E+02 -.255E+01 0.298E+02
   0.968E+02 0.322E+03 -.269E+03   -.109E+03 -.326E+03 0.301E+03   0.118E+02 0.401E+01 -.316E+02
   0.587E+02 0.379E+03 0.263E+03   -.600E+02 -.398E+03 -.274E+03   0.133E+01 0.196E+02 0.112E+02
   0.158E+03 0.883E+02 -.292E+03   -.172E+03 -.968E+02 0.325E+03   0.141E+02 0.847E+01 -.332E+02
   -.881E+02 -.710E+02 0.312E+03   0.106E+03 0.490E+02 -.336E+03   -.182E+02 0.221E+02 0.245E+02
   -.348E+03 -.916E+02 0.453E+03   0.367E+03 0.927E+02 -.477E+03   -.185E+02 -.109E+01 0.248E+02
   -.233E+01 -.205E+03 -.371E+03   0.269E+02 0.209E+03 0.401E+03   -.246E+02 -.478E+01 -.306E+02
   0.871E+02 0.309E+03 0.464E+03   -.937E+02 -.322E+03 -.488E+03   0.661E+01 0.139E+02 0.244E+02
   0.153E+03 -.458E+02 0.327E+03   -.143E+03 0.676E+02 -.344E+03   -.103E+02 -.219E+02 0.176E+02
   -.764E+02 -.571E+02 -.409E+03   0.671E+02 0.372E+02 0.432E+03   0.937E+01 0.200E+02 -.235E+02
   0.275E+03 -.909E+02 0.227E+03   -.275E+03 0.119E+03 -.232E+03   0.870E-01 -.281E+02 0.455E+01
   0.713E+02 0.532E+02 0.309E+03   -.534E+02 -.342E+02 -.324E+03   -.179E+02 -.191E+02 0.149E+02
   -.116E+03 -.297E+02 -.339E+03   0.104E+03 0.964E+01 0.359E+03   0.120E+02 0.201E+02 -.199E+02
   -.251E+03 0.112E+03 -.267E+03   0.251E+03 -.139E+03 0.280E+03   0.442E+00 0.269E+02 -.134E+02
   0.325E+03 -.349E+03 0.122E+03   -.344E+03 0.366E+03 -.131E+03   0.195E+02 -.171E+02 0.897E+01
   0.175E+03 -.382E+03 0.752E+02   -.181E+03 0.403E+03 -.784E+02   0.622E+01 -.214E+02 0.318E+01
   0.510E+02 0.147E+03 -.175E+03   -.410E+02 -.144E+03 0.172E+03   -.101E+02 -.283E+01 0.384E+01
   -.132E+03 -.537E+02 -.202E+03   0.131E+03 0.521E+02 0.198E+03   0.146E+01 0.151E+01 0.403E+01
   0.847E+02 0.148E+03 -.386E+02   -.847E+02 -.139E+03 0.122E+02   -.330E-01 -.902E+01 0.265E+02
   0.293E+03 0.201E+03 -.112E+03   -.315E+03 -.214E+03 0.901E+02   0.219E+02 0.131E+02 0.214E+02
   -.315E+03 -.280E+02 -.761E+02   0.333E+03 0.343E+02 0.511E+02   -.183E+02 -.632E+01 0.251E+02
   -.353E+03 -.324E+02 -.179E+02   0.370E+03 0.461E+02 -.109E+02   -.170E+02 -.137E+02 0.288E+02
   0.116E+03 -.353E+03 -.605E+02   -.122E+03 0.376E+03 0.355E+02   0.645E+01 -.230E+02 0.251E+02
   0.318E+03 0.492E+01 0.427E+02   -.335E+03 -.152E+02 -.149E+02   0.173E+02 0.103E+02 -.278E+02
   0.145E+02 0.167E+03 0.608E+02   -.129E+02 -.173E+03 -.322E+02   -.158E+01 0.635E+01 -.287E+02
   0.346E+03 0.724E+02 0.204E+03   -.365E+03 -.848E+02 -.201E+03   0.191E+02 0.124E+02 -.297E+01
   0.280E+03 0.386E+02 -.694E+00   -.308E+03 -.503E+02 -.268E+01   0.278E+02 0.117E+02 0.338E+01
   -.304E+03 0.357E+03 -.971E+02   0.318E+03 -.376E+03 0.105E+03   -.148E+02 0.191E+02 -.776E+01
   -.160E+03 0.490E+03 -.386E+02   0.165E+03 -.515E+03 0.444E+02   -.492E+01 0.246E+02 -.573E+01
   -.184E+03 -.192E+03 0.745E+02   0.194E+03 0.193E+03 -.487E+02   -.977E+01 -.889E+00 -.259E+02
   -.237E+03 -.233E+03 0.485E+02   0.256E+03 0.248E+03 -.283E+02   -.185E+02 -.149E+02 -.204E+02
   0.451E+02 0.505E+01 -.891E+02   -.551E+02 -.179E+02 0.922E+02   0.100E+02 0.129E+02 -.312E+01
 -----------------------------------------------------------------------------------------------
   -.626E+01 0.643E+00 0.603E+01   0.162E-11 0.181E-12 -.142E-13   0.623E+01 -.551E+00 -.605E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.70383      3.93768      9.57892        -0.130281      0.003028      0.101894
     -1.31308      5.17515      7.50831        -0.030141      0.019891     -0.028385
     12.14514      2.97633      1.36486        -0.005015      0.014737     -0.003022
      3.16451      7.77912      7.77000         0.023069      0.021124     -0.006080
      4.00849      3.91385      6.09733         0.000709      0.012815      0.004987
     -1.28841     10.36646     10.58965         0.016933     -0.017167     -0.017071
      8.40264      6.70193      3.08344        -0.006350     -0.018040     -0.018159
      8.38044      1.53352      3.09096         0.006052      0.023916     -0.018717
      8.56522      9.04148     12.57425        -0.003104     -0.005486     -0.018891
     -3.79096     11.41131     12.39991         0.000551     -0.006255     -0.008725
      5.50634      8.84025     12.39579         0.002438     -0.009952     -0.015464
      8.52025      9.31013      1.71700         0.003843     -0.001095      0.010615
      1.61115      2.85882      1.43081         0.020682     -0.026008     -0.034070
     -1.40491      2.56708     12.18430        -0.010538      0.012054      0.006444
      9.86783      4.22790      3.19401         0.030267     -0.010681     -0.026103
      5.43552      1.51513      2.87255         0.004772      0.003020      0.011894
      1.56529      5.10578     10.81883         0.004338     -0.006757     -0.001210
      8.61825      1.29411      6.10986        -0.015882      0.005617     -0.012531
     -1.24560     10.48999      7.51086         0.000883      0.017706     -0.011156
      5.46790      6.86755      3.17548         0.016778      0.005682     -0.012553
      1.71605     10.52171     10.81761        -0.016843      0.008423     -0.002431
     -2.76410      7.82334     10.55090        -0.010319     -0.007120     -0.019281
      8.55512      6.47990      6.24050        -0.026056     -0.022339      0.016938
     -1.46476      5.06773     10.65129         0.033922     -0.002892      0.016649
      5.57751      1.43613      6.10759         0.018534     -0.001617     -0.004209
      5.58429      6.59218      6.33187        -0.021192      0.016902     -0.063190
     -2.85142      7.75577      7.37429         0.036327      0.005800      0.054065
      3.81140      4.15126      3.02171         0.008699      0.042621      0.009440
      3.09991      7.75824     10.94761        -0.026386      0.008706     -0.029586
     10.17735      4.03170      6.31458         0.012098      0.012621     -0.019638
      2.98400      0.15136      1.74684         0.043006      0.002515      0.022736
      1.65033      5.23430      7.56474         0.046211     -0.016924      0.031095
      1.87108     10.41202      7.60119         0.020238     -0.020614      0.014627
      1.83179      2.52612     12.22935         0.035091     -0.003261      0.026685
      5.29706      9.37450      1.56467        -0.014410     -0.015135      0.023642
      4.18785     11.67698     12.10869         0.026579      0.003430     -0.009829
     10.78957      0.35144      1.36201         0.009948     -0.007924      0.028620
     12.02711      1.21813      1.35894        -0.006407     -0.000018      0.000647
     -1.30929      8.73599     10.43562         0.002066     -0.003860      0.008477
     -0.08922      5.27491     11.28323        -0.004923     -0.002742     -0.012509
     -1.83252      6.58706      6.93168         0.010241     -0.015520      0.007187
      2.10602      6.66185      7.15482         0.007211     -0.031757     -0.010849
      6.96915      1.69832      6.67273         0.008718     -0.009675      0.009889
      4.98510     10.43526     11.82082         0.002364      0.015975     -0.005786
      6.73403      9.76733      1.68263         0.016288      0.006419      0.003323
     -5.21460     10.45449     12.44769        -0.003964     -0.009649      0.004663
      8.55544      3.09839      3.28967         0.008441     -0.013199     -0.000618
      5.07845      5.10661      6.35166        -0.026152     -0.011882      0.025853
      4.78678      3.13083      2.47502         0.014007     -0.009587     -0.002347
      2.33210      8.97068     11.39813         0.006271      0.017215      0.014416
      0.46366     10.10696      7.13486        -0.005400      0.009245     -0.020600
      9.27073      5.04852      7.01322         0.010055     -0.008999      0.005683
      0.31501      2.41562     12.06294        -0.015585      0.019544      0.012965
      2.10696      1.35812      2.12875         0.023590     -0.030931      0.020048
      6.92465      6.53155      2.40440         0.013585      0.000802     -0.003650
     11.19704      3.39142      2.53281         0.032419     -0.009328     -0.011324
     -2.46937     10.83160     11.52980        -0.028085      0.012514      0.008652
     -1.95803      3.65804     10.91021         0.002792      0.007287     -0.001479
     -2.13871      3.89147      6.99539        -0.001540      0.017230      0.013312
      4.64297      7.36312      7.30565         0.002380      0.041863      0.035401
      5.01839      0.09486      6.51465        -0.012868     -0.006966      0.014799
      4.53126      7.74964     11.40501        -0.016050     -0.002623     -0.009824
      4.79001      8.38962      2.59953        -0.015227      0.028578     -0.008528
      4.29616      0.26539      2.54229        -0.034305      0.005178     -0.022284
     -4.08421      7.60028      6.50391        -0.042695     -0.024486     -0.022930
      2.33163      3.65731     11.29564         0.007173      0.011055      0.013060
      2.45699      4.09876      2.36708        -0.018497     -0.012481     -0.007713
      2.85206     11.71738     11.41441         0.003252      0.000534     -0.019086
      8.79187      8.25676      3.03803         0.010332      0.009420      0.018598
      2.47196     11.64254      6.97139         0.004185     -0.003521      0.000462
      2.59935      4.22484      6.90072        -0.015920     -0.016098      0.012201
     -4.13152      8.27658     11.39087        -0.008931      0.014309      0.016630
      9.59072      0.93030      2.04056        -0.003840     -0.001569     -0.006021
     -0.05556      3.06801      1.56833         0.029386     -0.005455      0.011173
      0.12890     10.83894     11.21073         0.005229      0.004019      0.013277
     -2.42896      6.13030     11.04655         0.005476     -0.003795     -0.004732
      0.25592      5.00314      6.95620        -0.029425      0.006531      0.008696
      2.77386      9.18841      7.11159        -0.021079      0.000685      0.007872
      4.60124      2.54856      6.71968         0.010256      0.006772      0.016284
      7.10532      8.44413     12.20860        -0.025275     -0.001711     -0.006866
      4.42682     10.70296      1.93496        -0.006863     -0.001459     -0.011227
      2.50883      1.26578     11.78046        -0.014026      0.015451      0.017354
      9.50440      5.72129      2.45789         0.004151      0.007678     -0.012506
      6.93532      6.66839      6.97410         0.021079     -0.004799      0.020964
      7.01871      1.16510      2.34583         0.008640     -0.003915     -0.023641
     -2.13964      9.04788      7.04552        -0.001218     -0.009262      0.012249
      2.40875      6.48973     11.38001         0.005705      0.001500      0.012768
      4.31837      5.56994      2.99335        -0.007723     -0.039828      0.018486
     11.65500      1.20030     11.93542        -0.003263     -0.024082     -0.006769
     -4.41257     10.60451      2.04739        -0.010818     -0.020050      0.004923
      9.68656      2.61592      6.53487         0.005763      0.012448     -0.004356
     11.75050      3.27345     13.78713        -0.015373      0.002977     -0.011903
     -1.43193     11.00892      9.09652         0.013088      0.014223      0.006386
     -1.19991      5.17165      9.09556        -0.001073      0.001023      0.042768
      3.09295      7.74219      9.35958        -0.003580      0.000223      0.011797
      5.53178      1.67096      4.62807        -0.003143      0.002402     -0.012877
      4.83728      8.97090      0.17680         0.006509      0.000001     -0.030227
      3.31998      0.20759      0.26826        -0.007098     -0.001367     -0.039635
     10.46642      4.40870      4.89622        -0.008129      0.008882      0.007514
      5.41042      7.15257      4.95527         0.016884      0.025181      0.020576
     -3.18957      7.52773      8.81881         0.013534      0.002663     -0.034787
      1.64633      5.08615      9.04465        -0.014013      0.008378     -0.037295
      3.56924      3.80110      4.56435         0.002933     -0.019159      0.001992
      3.77017     11.62569     13.66902        -0.001976     -0.007954      0.000586
     -4.81314      8.48580      0.09684        -0.001413     -0.005111     -0.015597
      8.61552      0.76651      4.48656         0.009479      0.001355     -0.012584
      2.03422     10.43875      9.09576        -0.022306     -0.003825     -0.027973
      2.19724      2.92765     13.65639         0.002228     -0.016768     -0.032821
      8.18023      6.21446      4.63123         0.007018      0.012532      0.009379
 -----------------------------------------------------------------------------------
    total drift:                               -0.030307      0.091958     -0.022870


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.76053113 eV

  energy  without entropy=    -1002.76053113  energy(sigma->0) =    -1002.76053113
 
 d Force = 0.1152636E-04[ 0.149E-04, 0.819E-05]  d Energy =-0.1586319E-05 0.131E-04
 d Force =-0.3666447E-01[-0.367E-01,-0.366E-01]  d Ewald  =-0.3881079E-01 0.215E-02


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


    POTLOK:  cpu time      2.3057: real time      2.3146


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


 stress matrix after NEB project (eV)
      0.16095     -0.13006      0.05937
     -0.13129     -0.21145     -0.00103
      0.06073      0.00078     -0.16207
  FORCES: max atom, RMS     0.165423    0.032970
  FORCE total and by dimension    0.344221    0.130281
  Stress total and by dimension    0.371821    0.211453


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


    WAVPRE:  cpu time      0.0189: real time      0.0192
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44645.98 KBytes
  max/ min on nodes  :       1764.25        977.03

    ORTHCH:  cpu time      0.1780: real time      0.1784
    POTLOK:  cpu time      2.3609: real time      2.3672
    EDDIAG:  cpu time      0.5517: real time      0.5535
     LOOP+:  cpu time     64.3184: real time     64.4881


--------------------------------------- Ionic step       11  -------------------------------------------




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


    TRIAL :  cpu time      2.7886: real time      2.7965
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.7960: real time      2.8038

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.7565824E-02  (-0.3075496E+00)
 number of electron     770.9999714 magnetization       1.0000000
 augmentation part      164.1451241 magnetization      -0.0675786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72763543
  Ewald energy   TEWEN  =     -6900.98778273
  -Hartree energ DENC   =    -62848.84220551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.76299269
  PAW double counting   =     84643.02703181   -92076.38745220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.33002638
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75296529 eV

  energy without entropy =    -1002.75296529  energy(sigma->0) =    -1002.75296529


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




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


    TRIAL :  cpu time      3.2991: real time      3.3088
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3002: real time      3.3102

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.6260757E-02  (-0.6260758E-02)
 number of electron     770.9999714 magnetization       1.0000000
 augmentation part      164.1451241 magnetization      -0.0675786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72763543
  Ewald energy   TEWEN  =     -6900.98778273
  -Hartree energ DENC   =    -62848.84220551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.76299269
  PAW double counting   =     84643.02703181   -92076.38745220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.33628714
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75922604 eV

  energy without entropy =    -1002.75922604  energy(sigma->0) =    -1002.75922604


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




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


    TRIAL :  cpu time      3.5594: real time      3.5680
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.5604: real time      3.5693

 eigenvalue-minimisations  :  3940
 total energy-change (2. order) :-0.8046277E-03  (-0.8046262E-03)
 number of electron     770.9999714 magnetization       1.0000000
 augmentation part      164.1451241 magnetization      -0.0675786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72763543
  Ewald energy   TEWEN  =     -6900.98778273
  -Hartree energ DENC   =    -62848.84220551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.76299269
  PAW double counting   =     84643.02703181   -92076.38745220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.33709176
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76003067 eV

  energy without entropy =    -1002.76003067  energy(sigma->0) =    -1002.76003067


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




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


    TRIAL :  cpu time      3.4681: real time      3.4762
    CORREC:  cpu time      0.0004: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.4688: real time      3.4776

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.2541328E-04  (-0.2541318E-04)
 number of electron     770.9999714 magnetization       1.0000000
 augmentation part      164.1451241 magnetization      -0.0675786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72763543
  Ewald energy   TEWEN  =     -6900.98778273
  -Hartree energ DENC   =    -62848.84220551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.76299269
  PAW double counting   =     84643.02703181   -92076.38745220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.33711718
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76005608 eV

  energy without entropy =    -1002.76005608  energy(sigma->0) =    -1002.76005608


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




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


    TRIAL :  cpu time      3.6109: real time      3.6194
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1568: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time      3.7690: real time      3.7780

 eigenvalue-minimisations  :  3970
 total energy-change (2. order) :-0.3357753E-05  (-0.3359010E-05)
 number of electron     770.9999697 magnetization       1.0000001
 augmentation part      164.1455208 magnetization      -0.0673483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72763543
  Ewald energy   TEWEN  =     -6900.98778273
  -Hartree energ DENC   =    -62848.84220551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.76299269
  PAW double counting   =     84643.02703181   -92076.38745220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.33712053
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76005944 eV

  energy without entropy =    -1002.76005944  energy(sigma->0) =    -1002.76005944


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




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


    POTLOK:  cpu time      0.5153: real time      0.5165
    SETDIJ:  cpu time      1.7658: real time      1.7699
    TRIAL :  cpu time      1.9690: real time      1.9739
    CORREC:  cpu time      3.2109: real time      3.2188
    CHARGE:  cpu time      0.1568: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time      7.6186: real time      7.6376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1257459E-02  (-0.5077899E-04)
 number of electron     770.9999697 magnetization       1.0000001
 augmentation part      164.1468078 magnetization      -0.0672974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72763543
  Ewald energy   TEWEN  =     -6900.98778273
  -Hartree energ DENC   =    -62845.74236153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.59712931
  PAW double counting   =     84648.65608386   -92082.15653451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21626.13232834
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76131690 eV

  energy without entropy =    -1002.76131690  energy(sigma->0) =    -1002.76131690


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4444: real time      0.4454
    SETDIJ:  cpu time      1.8654: real time      1.8698
    TRIAL :  cpu time      1.9927: real time      1.9976
    CORREC:  cpu time      3.3806: real time      3.3888
    CHARGE:  cpu time      0.1629: real time      0.1633
    --------------------------------------------
      LOOP:  cpu time      7.8468: real time      7.8662

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4755090E-04  (-0.5326853E-03)
 number of electron     770.9999697 magnetization       1.0000000
 augmentation part      164.1471412 magnetization      -0.0670794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72763543
  Ewald energy   TEWEN  =     -6900.98778273
  -Hartree energ DENC   =    -62846.06659654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.61220858
  PAW double counting   =     84648.77190423   -92082.38156556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.71400947
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76136445 eV

  energy without entropy =    -1002.76136445  energy(sigma->0) =    -1002.76136445


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4895: real time      0.4906
    SETDIJ:  cpu time      1.8699: real time      1.8744
    TRIAL :  cpu time      2.0405: real time      2.0456
    CORREC:  cpu time      3.2797: real time      3.2877
    CHARGE:  cpu time      0.1849: real time      0.1854
    --------------------------------------------
      LOOP:  cpu time      7.8654: real time      7.8851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2147674E-03  (-0.2695148E-03)
 number of electron     770.9999697 magnetization       1.0000000
 augmentation part      164.1503735 magnetization      -0.0671718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72763543
  Ewald energy   TEWEN  =     -6900.98778273
  -Hartree energ DENC   =    -62847.82867046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73656429
  PAW double counting   =     84644.35346749   -92077.55092154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.48871329
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76157922 eV

  energy without entropy =    -1002.76157922  energy(sigma->0) =    -1002.76157922


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4561: real time      0.4572
    SETDIJ:  cpu time      1.8748: real time      1.8792
    TRIAL :  cpu time      1.9830: real time      1.9880
    CORREC:  cpu time      3.2556: real time      3.2636
    CHARGE:  cpu time      0.1568: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      7.7274: real time      7.7463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2587126E-03  (-0.9042248E-04)
 number of electron     770.9999697 magnetization       1.0000001
 augmentation part      164.1501500 magnetization      -0.0673679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72763543
  Ewald energy   TEWEN  =     -6900.98778273
  -Hartree energ DENC   =    -62848.18106646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.74757652
  PAW double counting   =     84645.05127329   -92078.52587636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.87043923
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76183793 eV

  energy without entropy =    -1002.76183793  energy(sigma->0) =    -1002.76183793


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4521: real time      0.4531
    SETDIJ:  cpu time      1.8628: real time      1.8672
    TRIAL :  cpu time      1.9671: real time      1.9719
    CORREC:  cpu time      3.2397: real time      3.2475
    CHARGE:  cpu time      0.1559: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time      7.6784: real time      7.6974

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9122006E-04  (-0.4890559E-04)
 number of electron     770.9999697 magnetization       1.0000001
 augmentation part      164.1511889 magnetization      -0.0674097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72763543
  Ewald energy   TEWEN  =     -6900.98778273
  -Hartree energ DENC   =    -62847.76255123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72633657
  PAW double counting   =     84645.04767154   -92078.46345668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.32662365
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76192915 eV

  energy without entropy =    -1002.76192915  energy(sigma->0) =    -1002.76192915


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




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


    POTLOK:  cpu time      0.4444: real time      0.4455
    SETDIJ:  cpu time      1.8724: real time      1.8768
    TRIAL :  cpu time      1.9849: real time      1.9898
    CORREC:  cpu time      3.3215: real time      3.3296
    CHARGE:  cpu time      0.1564: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time      7.7808: real time      7.8001

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4565449E-04  (-0.3627278E-04)
 number of electron     770.9999697 magnetization       1.0000001
 augmentation part      164.1504695 magnetization      -0.0673652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72763543
  Ewald energy   TEWEN  =     -6900.98778273
  -Hartree energ DENC   =    -62847.59484088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71284209
  PAW double counting   =     84645.61070852   -92079.12934237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.37803647
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76197481 eV

  energy without entropy =    -1002.76197481  energy(sigma->0) =    -1002.76197481


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4445: real time      0.4455
    SETDIJ:  cpu time      1.8580: real time      1.8624
    TRIAL :  cpu time      2.0684: real time      2.0735
    CORREC:  cpu time      3.3170: real time      3.3250
    CHARGE:  cpu time      0.1768: real time      0.1773
    --------------------------------------------
      LOOP:  cpu time      7.8655: real time      7.8850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3106018E-04  (-0.1262551E-04)
 number of electron     770.9999697 magnetization       1.0000001
 augmentation part      164.1492243 magnetization      -0.0673013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72763543
  Ewald energy   TEWEN  =     -6900.98778273
  -Hartree energ DENC   =    -62847.32273510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69636725
  PAW double counting   =     84645.96026795   -92079.46766120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.64493907
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76200587 eV

  energy without entropy =    -1002.76200587  energy(sigma->0) =    -1002.76200587


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4564: real time      0.4575
    SETDIJ:  cpu time      1.9009: real time      1.9053
    TRIAL :  cpu time      2.0034: real time      2.0084
    CORREC:  cpu time      3.3576: real time      3.3658
    CHARGE:  cpu time      0.1564: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time      7.8758: real time      7.8953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9812968E-05  (-0.7550517E-05)
 number of electron     770.9999697 magnetization       1.0000001
 augmentation part      164.1488065 magnetization      -0.0673025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72763543
  Ewald energy   TEWEN  =     -6900.98778273
  -Hartree energ DENC   =    -62847.19376218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68866757
  PAW double counting   =     84646.15461167   -92079.62822908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.79999796
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76201568 eV

  energy without entropy =    -1002.76201568  energy(sigma->0) =    -1002.76201568


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




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4435: real time      0.4445
    SETDIJ:  cpu time      1.8535: real time      1.8578
    TRIAL :  cpu time      2.0026: real time      2.0075
    CORREC:  cpu time      3.2398: real time      3.2477
    CHARGE:  cpu time      0.1831: real time      0.1835
    --------------------------------------------
      LOOP:  cpu time      7.7234: real time      7.7424

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6884235E-05  (-0.3079739E-04)
 number of electron     770.9999697 magnetization       1.0000001
 augmentation part      164.1450350 magnetization      -0.0673730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72763543
  Ewald energy   TEWEN  =     -6900.98778273
  -Hartree energ DENC   =    -62847.22444905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68967055
  PAW double counting   =     84646.24572249   -92079.72650476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.76315610
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76202256 eV

  energy without entropy =    -1002.76202256  energy(sigma->0) =    -1002.76202256


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




--------------------------------------- Iteration     11(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5156: real time      0.5168
    SETDIJ:  cpu time      1.8529: real time      1.8573
    TRIAL :  cpu time      2.0710: real time      2.0761
    CORREC:  cpu time      3.3484: real time      3.3566
    CHARGE:  cpu time      0.1572: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time      7.9463: real time      7.9656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3042123E-04  (-0.2766603E-04)
 number of electron     770.9999697 magnetization       1.0000001
 augmentation part      164.1419470 magnetization      -0.0674361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72763543
  Ewald energy   TEWEN  =     -6900.98778273
  -Hartree energ DENC   =    -62847.05251354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68157370
  PAW double counting   =     84646.34711020   -92079.71588450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.03903314
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76205299 eV

  energy without entropy =    -1002.76205299  energy(sigma->0) =    -1002.76205299


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




--------------------------------------- Iteration     11(  16)  ---------------------------------------


    POTLOK:  cpu time      0.5170: real time      0.5183
    SETDIJ:  cpu time      1.8556: real time      1.8600
    TRIAL :  cpu time      1.9765: real time      1.9815
    CORREC:  cpu time      3.2997: real time      3.3077
    CHARGE:  cpu time      0.1599: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      7.8099: real time      7.8291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2774117E-04  (-0.4035456E-04)
 number of electron     770.9999697 magnetization       1.0000001
 augmentation part      164.1421435 magnetization      -0.0674460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72763543
  Ewald energy   TEWEN  =     -6900.98778273
  -Hartree energ DENC   =    -62846.94625071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67573681
  PAW double counting   =     84646.54848639   -92079.87207163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.18467589
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76208073 eV

  energy without entropy =    -1002.76208073  energy(sigma->0) =    -1002.76208073


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




--------------------------------------- Iteration     11(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4437: real time      0.4447
    SETDIJ:  cpu time      1.8567: real time      1.8611
    TRIAL :  cpu time      2.0659: real time      2.0711
    CORREC:  cpu time      3.3254: real time      3.3335
    CHARGE:  cpu time      0.1570: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time      7.8499: real time      7.8691

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1857117E-04  (-0.4299877E-04)
 number of electron     770.9999697 magnetization       1.0000001
 augmentation part      164.1422948 magnetization      -0.0674468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72763543
  Ewald energy   TEWEN  =     -6900.98778273
  -Hartree energ DENC   =    -62846.86450758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67095868
  PAW double counting   =     84646.58809998   -92080.00640697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.16693770
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76209930 eV

  energy without entropy =    -1002.76209930  energy(sigma->0) =    -1002.76209930


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




--------------------------------------- Iteration     11(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4948: real time      0.4961
    SETDIJ:  cpu time      1.8628: real time      1.8672
    TRIAL :  cpu time      2.0070: real time      2.0119
    CORREC:  cpu time      3.2868: real time      3.2949
    CHARGE:  cpu time      0.1577: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      7.8103: real time      7.8297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4653139E-04  (-0.1879980E-04)
 number of electron     770.9999697 magnetization       1.0000001
 augmentation part      164.1441932 magnetization      -0.0674127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72763543
  Ewald energy   TEWEN  =     -6900.98778273
  -Hartree energ DENC   =    -62846.73436508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66656625
  PAW double counting   =     84646.28485018   -92079.64350201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.35238947
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76214583 eV

  energy without entropy =    -1002.76214583  energy(sigma->0) =    -1002.76214583


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




--------------------------------------- Iteration     11(  19)  ---------------------------------------


    POTLOK:  cpu time      0.5113: real time      0.5125
    SETDIJ:  cpu time      1.8946: real time      1.8991
    TRIAL :  cpu time      2.0280: real time      2.0330
    CORREC:  cpu time      3.3226: real time      3.3307
    CHARGE:  cpu time      0.1671: real time      0.1675
    --------------------------------------------
      LOOP:  cpu time      7.9252: real time      7.9444

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1859707E-04  (-0.1540381E-04)
 number of electron     770.9999697 magnetization       1.0000001
 augmentation part      164.1462149 magnetization      -0.0674170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72763543
  Ewald energy   TEWEN  =     -6900.98778273
  -Hartree energ DENC   =    -62846.86292384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67305225
  PAW double counting   =     84646.17679975   -92079.59879609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.16699079
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76216443 eV

  energy without entropy =    -1002.76216443  energy(sigma->0) =    -1002.76216443


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




--------------------------------------- Iteration     11(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4520: real time      0.4531
    SETDIJ:  cpu time      1.8488: real time      1.8531
    TRIAL :  cpu time      1.9649: real time      1.9698
    CORREC:  cpu time      3.2619: real time      3.2699
    CHARGE:  cpu time      0.1579: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      7.6869: real time      7.7056

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1193682E-04  (-0.4965705E-05)
 number of electron     770.9999697 magnetization       1.0000001
 augmentation part      164.1466643 magnetization      -0.0674162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72763543
  Ewald energy   TEWEN  =     -6900.98778273
  -Hartree energ DENC   =    -62846.99265154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68100332
  PAW double counting   =     84645.88073802   -92079.33043758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.01752289
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76217636 eV

  energy without entropy =    -1002.76217636  energy(sigma->0) =    -1002.76217636


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




--------------------------------------- Iteration     11(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4585
    SETDIJ:  cpu time      1.8580: real time      1.8624
    TRIAL :  cpu time      1.9803: real time      1.9852
    CORREC:  cpu time      3.2906: real time      3.2986
    CHARGE:  cpu time      0.1563: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      7.7437: real time      7.7628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5043068E-05  (-0.8143870E-06)
 number of electron     770.9999697 magnetization       1.0000001
 augmentation part      164.1465860 magnetization      -0.0674123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72763543
  Ewald energy   TEWEN  =     -6900.98778273
  -Hartree energ DENC   =    -62847.02654930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68377788
  PAW double counting   =     84645.71910557   -92079.15482034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.00038952
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76218141 eV

  energy without entropy =    -1002.76218141  energy(sigma->0) =    -1002.76218141


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




--------------------------------------- Iteration     11(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4460: real time      0.4470
    SETDIJ:  cpu time      1.8568: real time      1.8612
    TRIAL :  cpu time      1.9496: real time      1.9545
    CORREC:  cpu time      3.2595: real time      3.2674
    CHARGE:  cpu time      0.1584: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.6717: real time      7.6903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7105700E-07  (-0.4429678E-06)
 number of electron     770.9999697 magnetization       1.0000001
 augmentation part      164.1464912 magnetization      -0.0674104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72763543
  Ewald energy   TEWEN  =     -6900.98778273
  -Hartree energ DENC   =    -62847.04059242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68461182
  PAW double counting   =     84645.71047483   -92079.14139428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.99197573
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76218148 eV

  energy without entropy =    -1002.76218148  energy(sigma->0) =    -1002.76218148


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




--------------------------------------- Iteration     11(  23)  ---------------------------------------


    POTLOK:  cpu time      0.5199: real time      0.5211
    SETDIJ:  cpu time      1.8727: real time      1.8771
    TRIAL :  cpu time      1.9810: real time      1.9859
    CORREC:  cpu time      3.2991: real time      3.3071
    CHARGE:  cpu time      0.1564: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      7.8301: real time      7.8496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1796288E-06  (-0.2731001E-06)
 number of electron     770.9999697 magnetization       1.0000001
 augmentation part      164.1464075 magnetization      -0.0674092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72763543
  Ewald energy   TEWEN  =     -6900.98778273
  -Hartree energ DENC   =    -62847.04785919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68496813
  PAW double counting   =     84645.71980367   -92079.14882915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.98695906
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76218130 eV

  energy without entropy =    -1002.76218130  energy(sigma->0) =    -1002.76218130


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




--------------------------------------- Iteration     11(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4458: real time      0.4468
    SETDIJ:  cpu time      1.8628: real time      1.8672
    TRIAL :  cpu time      1.9850: real time      1.9899
    CORREC:  cpu time      3.2965: real time      3.3045
    CHARGE:  cpu time      0.1935: real time      0.1939
    --------------------------------------------
      LOOP:  cpu time      7.7845: real time      7.8037

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1593289E-06  (-0.2152311E-06)
 number of electron     770.9999697 magnetization       1.0000001
 augmentation part      164.1463334 magnetization      -0.0674084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72763543
  Ewald energy   TEWEN  =     -6900.98778273
  -Hartree energ DENC   =    -62847.05234539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68520538
  PAW double counting   =     84645.72543208   -92079.15218743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.98498008
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76218114 eV

  energy without entropy =    -1002.76218114  energy(sigma->0) =    -1002.76218114


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




--------------------------------------- Iteration     11(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4760: real time      0.4772
    SETDIJ:  cpu time      1.9067: real time      1.9112
    TRIAL :  cpu time      2.0342: real time      2.0392
    CORREC:  cpu time      3.3271: real time      3.3352
    CHARGE:  cpu time      0.1567: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time      7.9016: real time      7.9212

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8966890E-07  (-0.1735922E-06)
 number of electron     770.9999697 magnetization       1.0000001
 augmentation part      164.1462717 magnetization      -0.0674077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72763543
  Ewald energy   TEWEN  =     -6900.98778273
  -Hartree energ DENC   =    -62847.05596422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68540394
  PAW double counting   =     84645.72974220   -92079.15433387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.98372339
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76218105 eV

  energy without entropy =    -1002.76218105  energy(sigma->0) =    -1002.76218105


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




--------------------------------------- Iteration     11(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4610: real time      0.4621
    SETDIJ:  cpu time      1.8613: real time      1.8657
    TRIAL :  cpu time      1.9682: real time      1.9731
    CORREC:  cpu time      3.3267: real time      3.3348
    CHARGE:  cpu time      0.1604: real time      0.1608
    --------------------------------------------
      LOOP:  cpu time      7.7789: real time      7.7978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4882168E-07  (-0.1396647E-06)
 number of electron     770.9999697 magnetization       1.0000001
 augmentation part      164.1462227 magnetization      -0.0674072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72763543
  Ewald energy   TEWEN  =     -6900.98778273
  -Hartree energ DENC   =    -62847.05906227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68557596
  PAW double counting   =     84645.73321507   -92079.15598050
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.98262357
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76218100 eV

  energy without entropy =    -1002.76218100  energy(sigma->0) =    -1002.76218100


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




--------------------------------------- Iteration     11(  27)  ---------------------------------------


    POTLOK:  cpu time      0.5009: real time      0.5021
    SETDIJ:  cpu time      1.8874: real time      1.8918
    TRIAL :  cpu time      2.0348: real time      2.0399
    CORREC:  cpu time      3.3114: real time      3.3195
    CHARGE:  cpu time      0.1572: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time      7.8929: real time      7.9122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4276808E-07  (-0.1193732E-06)
 number of electron     770.9999697 magnetization       1.0000001
 augmentation part      164.1461823 magnetization      -0.0674067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72763543
  Ewald energy   TEWEN  =     -6900.98778273
  -Hartree energ DENC   =    -62847.06173215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68572419
  PAW double counting   =     84645.73602526   -92079.15735579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.98153676
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76218096 eV

  energy without entropy =    -1002.76218096  energy(sigma->0) =    -1002.76218096


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




--------------------------------------- Iteration     11(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4469: real time      0.4480
    SETDIJ:  cpu time      1.8489: real time      1.8533
    TRIAL :  cpu time      1.9909: real time      1.9958
    CORREC:  cpu time      3.2709: real time      3.2789
    CHARGE:  cpu time      0.1765: real time      0.1769
    --------------------------------------------
      LOOP:  cpu time      7.7353: real time      7.7543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3648165E-07  (-0.1074450E-06)
 number of electron     770.9999697 magnetization       1.0000001
 augmentation part      164.1461479 magnetization      -0.0674064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72763543
  Ewald energy   TEWEN  =     -6900.98778273
  -Hartree energ DENC   =    -62847.06410404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68585587
  PAW double counting   =     84645.73837995   -92079.15853850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.98046850
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76218092 eV

  energy without entropy =    -1002.76218092  energy(sigma->0) =    -1002.76218092


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




--------------------------------------- Iteration     11(  29)  ---------------------------------------


    POTLOK:  cpu time      0.5221: real time      0.5233
    SETDIJ:  cpu time      1.8620: real time      1.8664
    TRIAL :  cpu time      1.9542: real time      1.9591
    CORREC:  cpu time      3.2398: real time      3.2477
    CHARGE:  cpu time      0.1570: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time      7.7365: real time      7.7552

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2609158E-07  (-0.1003586E-06)
 number of electron     770.9999697 magnetization       1.0000001
 augmentation part      164.1461178 magnetization      -0.0674060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72763543
  Ewald energy   TEWEN  =     -6900.98778273
  -Hartree energ DENC   =    -62847.06629156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68597727
  PAW double counting   =     84645.74043144   -92079.15959625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.97939611
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76218089 eV

  energy without entropy =    -1002.76218089  energy(sigma->0) =    -1002.76218089


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




--------------------------------------- Iteration     11(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4480: real time      0.4490
    SETDIJ:  cpu time      1.8642: real time      1.8685
    TRIAL :  cpu time      1.9808: real time      1.9857
    CORREC:  cpu time      3.3174: real time      3.3255
    EDDIAG:  cpu time      0.5495: real time      0.5508
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      8.3198: real time      8.3401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1513399E-07  (-0.9632312E-07)
 number of electron     770.9999697 magnetization       1.0000001
 augmentation part      164.1460910 magnetization      -0.0674057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.72763543
  Ewald energy   TEWEN  =     -6900.98778273
  -Hartree energ DENC   =    -62847.06836365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68609221
  PAW double counting   =     84645.74226349   -92079.16056081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.97830641
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76218088 eV

  energy without entropy =    -1002.76218088  energy(sigma->0) =    -1002.76218088


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


  average scaling for gradient   0.4108


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.2915       2 -54.7849       3 -51.7574       4 -55.1556       5 -55.1367
       6 -50.6787       7 -50.6098       8 -52.0154       9 -50.2534      10-103.6685
      11-105.1401      12-103.9424      13-104.8455      14-105.3378      15-103.8937
      16-105.2131      17-106.2572      18-105.7328      19-105.4283      20-105.4408
      21-105.2537      22-104.2874      23-105.4230      24 -85.3225      25 -85.4532
      26 -86.3031      27 -85.2171      28 -85.3424      29 -85.6375      30 -85.2461
      31 -83.8218      32 -87.2027      33 -85.5418      34 -84.4267      35 -85.2479
      36 -85.4739      37 -86.2232      38-125.9861      39-122.8945      40-125.6062
      41-126.4932      42-127.7346      43-125.5137      44-125.3882      45-124.9409
      46-122.3301      47-123.3121      48-127.3052      49-125.3144      50-125.5652
      51-125.5432      52-125.3322      53-124.8879      54-124.2656      55-123.0267
      56-123.2504      57-122.5240      58-125.3633      59-126.5210      60-127.2826
      61-125.4326      62-125.4746      63-125.2779      64-124.2698      65-125.2535
      66-125.1235      67-125.1476      68-125.3693      69-122.5490      70-125.5365
      71-127.7149      72-122.4877      73-126.1873      74-123.5798      75-123.0432
      76-124.9907      77-127.5658      78-126.8270      79-126.7224      80-122.7857
      81-126.9056      82-124.2887      83-122.5252      84-125.9012      85-123.5615
      86-125.3749      87-125.7990      88-125.4731      89-125.5094      90-124.0199
      91-125.5393      92-123.6665      93-123.1071      94-126.7449      95-127.0622
      96-125.4019      97-125.3296      98-123.9680      99-124.9038     100-125.9576
     101-124.9805     102-126.8366     103-126.6821     104-127.0595     105-122.2476
     106-123.8222     107-125.5797     108-124.7101     109-123.2634
 
 
 
 E-fermi :   0.3952     XC(G=0):  -6.8032     alpha+bet : -6.2464

 Fermi energy:         0.3952166681

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1060      1.00000
      2    -141.0964      1.00000
      3    -140.7335      1.00000
      4    -137.9499      1.00000
      5    -137.6808      1.00000
      6    -136.6110      1.00000
      7    -136.5370      1.00000
      8    -136.1839      1.00000
      9    -113.5293      1.00000
     10    -107.0816      1.00000
     11    -106.5573      1.00000
     12    -106.2657      1.00000
     13    -106.2530      1.00000
     14    -106.2454      1.00000
     15    -106.1628      1.00000
     16    -106.0733      1.00000
     17    -106.0341      1.00000
     18    -105.9617      1.00000
     19    -105.6688      1.00000
     20    -105.1099      1.00000
     21    -104.7683      1.00000
     22    -104.7167      1.00000
     23    -104.4898      1.00000
     24     -95.3489      1.00000
     25     -95.3461      1.00000
     26     -95.3270      1.00000
     27     -95.3149      1.00000
     28     -95.3009      1.00000
     29     -95.2874      1.00000
     30     -94.9818      1.00000
     31     -94.9502      1.00000
     32     -94.9297      1.00000
     33     -92.2438      1.00000
     34     -92.1331      1.00000
     35     -92.1189      1.00000
     36     -91.9784      1.00000
     37     -91.8609      1.00000
     38     -91.8469      1.00000
     39     -90.8338      1.00000
     40     -90.8265      1.00000
     41     -90.8149      1.00000
     42     -90.7832      1.00000
     43     -90.7501      1.00000
     44     -90.7208      1.00000
     45     -90.4099      1.00000
     46     -90.4012      1.00000
     47     -90.3871      1.00000
     48     -69.5057      1.00000
     49     -69.4456      1.00000
     50     -69.4303      1.00000
     51     -66.8539      1.00000
     52     -66.8003      1.00000
     53     -66.7748      1.00000
     54     -66.3084      1.00000
     55     -66.2968      1.00000
     56     -66.2516      1.00000
     57     -66.0406      1.00000
     58     -66.0130      1.00000
     59     -66.0015      1.00000
     60     -65.9948      1.00000
     61     -65.9907      1.00000
     62     -65.9853      1.00000
     63     -65.9438      1.00000
     64     -65.9381      1.00000
     65     -65.9325      1.00000
     66     -65.9128      1.00000
     67     -65.9030      1.00000
     68     -65.8569      1.00000
     69     -65.8389      1.00000
     70     -65.8236      1.00000
     71     -65.8140      1.00000
     72     -65.7619      1.00000
     73     -65.7434      1.00000
     74     -65.7291      1.00000
     75     -65.7126      1.00000
     76     -65.7035      1.00000
     77     -65.6363      1.00000
     78     -65.4182      1.00000
     79     -65.4028      1.00000
     80     -65.3705      1.00000
     81     -64.8906      1.00000
     82     -64.8536      1.00000
     83     -64.7694      1.00000
     84     -64.5456      1.00000
     85     -64.4995      1.00000
     86     -64.4920      1.00000
     87     -64.4436      1.00000
     88     -64.4418      1.00000
     89     -64.3981      1.00000
     90     -64.2562      1.00000
     91     -64.2272      1.00000
     92     -64.1721      1.00000
     93     -26.5777      1.00000
     94     -25.8616      1.00000
     95     -25.7720      1.00000
     96     -25.2613      1.00000
     97     -25.0750      1.00000
     98     -25.0003      1.00000
     99     -24.9435      1.00000
    100     -24.7879      1.00000
    101     -24.7009      1.00000
    102     -24.6834      1.00000
    103     -24.5001      1.00000
    104     -24.4825      1.00000
    105     -24.3627      1.00000
    106     -24.1310      1.00000
    107     -23.9089      1.00000
    108     -23.8376      1.00000
    109     -23.7339      1.00000
    110     -23.3653      1.00000
    111     -23.1781      1.00000
    112     -23.1535      1.00000
    113     -23.1046      1.00000
    114     -23.0793      1.00000
    115     -23.0144      1.00000
    116     -22.9644      1.00000
    117     -22.9464      1.00000
    118     -22.9156      1.00000
    119     -22.7769      1.00000
    120     -22.7343      1.00000
    121     -22.6871      1.00000
    122     -22.6008      1.00000
    123     -22.4511      1.00000
    124     -22.3451      1.00000
    125     -22.2689      1.00000
    126     -22.2050      1.00000
    127     -22.1854      1.00000
    128     -22.1295      1.00000
    129     -22.0776      1.00000
    130     -22.0653      1.00000
    131     -22.0440      1.00000
    132     -22.0327      1.00000
    133     -22.0113      1.00000
    134     -21.9537      1.00000
    135     -21.9021      1.00000
    136     -21.8925      1.00000
    137     -21.8694      1.00000
    138     -21.7322      1.00000
    139     -21.7078      1.00000
    140     -21.6830      1.00000
    141     -21.5325      1.00000
    142     -21.3369      1.00000
    143     -21.1580      1.00000
    144     -20.8147      1.00000
    145     -20.7584      1.00000
    146     -20.7176      1.00000
    147     -20.6157      1.00000
    148     -20.6038      1.00000
    149     -20.3557      1.00000
    150     -20.2915      1.00000
    151     -19.8981      1.00000
    152     -19.8685      1.00000
    153     -19.8328      1.00000
    154     -19.7202      1.00000
    155     -19.4732      1.00000
    156     -19.2651      1.00000
    157     -19.2200      1.00000
    158     -19.0898      1.00000
    159     -18.9524      1.00000
    160     -18.8464      1.00000
    161     -18.7879      1.00000
    162     -18.7544      1.00000
    163     -18.5524      1.00000
    164     -18.3665      1.00000
    165     -15.0353      1.00000
    166     -14.3184      1.00000
    167     -14.0308      1.00000
    168     -13.7726      1.00000
    169     -13.3006      1.00000
    170     -12.7832      1.00000
    171     -12.7512      1.00000
    172     -12.5506      1.00000
    173     -12.3017      1.00000
    174     -12.2033      1.00000
    175     -12.0464      1.00000
    176     -11.8802      1.00000
    177     -11.5823      1.00000
    178     -11.5731      1.00000
    179     -11.4235      1.00000
    180     -11.2495      1.00000
    181     -10.9427      1.00000
    182     -10.7627      1.00000
    183     -10.6342      1.00000
    184     -10.5626      1.00000
    185     -10.4094      1.00000
    186     -10.3886      1.00000
    187     -10.2536      1.00000
    188     -10.1578      1.00000
    189     -10.0499      1.00000
    190     -10.0192      1.00000
    191      -9.9162      1.00000
    192      -9.7815      1.00000
    193      -9.7066      1.00000
    194      -9.6094      1.00000
    195      -9.4915      1.00000
    196      -9.4172      1.00000
    197      -9.3023      1.00000
    198      -9.2451      1.00000
    199      -9.2043      1.00000
    200      -9.0659      1.00000
    201      -8.9887      1.00000
    202      -8.9349      1.00000
    203      -8.9270      1.00000
    204      -8.8631      1.00000
    205      -8.8320      1.00000
    206      -8.7986      1.00000
    207      -8.7780      1.00000
    208      -8.7501      1.00000
    209      -8.6344      1.00000
    210      -8.5804      1.00000
    211      -8.5235      1.00000
    212      -8.4683      1.00000
    213      -8.4551      1.00000
    214      -8.3434      1.00000
    215      -8.2704      1.00000
    216      -8.2029      1.00000
    217      -8.0575      1.00000
    218      -8.0271      1.00000
    219      -7.9341      1.00000
    220      -7.8504      1.00000
    221      -7.7934      1.00000
    222      -7.6920      1.00000
    223      -7.6492      1.00000
    224      -7.6048      1.00000
    225      -7.5934      1.00000
    226      -7.5432      1.00000
    227      -7.4848      1.00000
    228      -7.4690      1.00000
    229      -7.4261      1.00000
    230      -7.3677      1.00000
    231      -7.3371      1.00000
    232      -7.2813      1.00000
    233      -7.2716      1.00000
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    414       6.1819      0.00000
    415       6.1980      0.00000
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    417       6.2968      0.00000
    418       6.3470      0.00000
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    520       9.8597      0.00000
 Fermi energy:         0.3952166681

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1060      1.00000
      2    -141.0960      1.00000
      3    -140.7335      1.00000
      4    -137.9498      1.00000
      5    -137.6808      1.00000
      6    -136.6110      1.00000
      7    -136.5370      1.00000
      8    -136.1839      1.00000
      9    -113.6032      1.00000
     10    -107.0816      1.00000
     11    -106.5573      1.00000
     12    -106.2657      1.00000
     13    -106.2530      1.00000
     14    -106.2454      1.00000
     15    -106.1628      1.00000
     16    -106.0733      1.00000
     17    -106.0341      1.00000
     18    -105.9617      1.00000
     19    -105.6688      1.00000
     20    -105.1099      1.00000
     21    -104.7683      1.00000
     22    -104.7167      1.00000
     23    -104.4898      1.00000
     24     -95.3489      1.00000
     25     -95.3462      1.00000
     26     -95.3270      1.00000
     27     -95.3152      1.00000
     28     -95.3009      1.00000
     29     -95.2876      1.00000
     30     -94.9818      1.00000
     31     -94.9502      1.00000
     32     -94.9297      1.00000
     33     -92.2439      1.00000
     34     -92.1330      1.00000
     35     -92.1189      1.00000
     36     -91.9784      1.00000
     37     -91.8609      1.00000
     38     -91.8469      1.00000
     39     -90.8338      1.00000
     40     -90.8265      1.00000
     41     -90.8149      1.00000
     42     -90.7831      1.00000
     43     -90.7502      1.00000
     44     -90.7208      1.00000
     45     -90.4099      1.00000
     46     -90.4012      1.00000
     47     -90.3871      1.00000
     48     -69.5222      1.00000
     49     -69.5124      1.00000
     50     -69.5020      1.00000
     51     -66.8540      1.00000
     52     -66.8002      1.00000
     53     -66.7748      1.00000
     54     -66.3084      1.00000
     55     -66.2968      1.00000
     56     -66.2516      1.00000
     57     -66.0406      1.00000
     58     -66.0130      1.00000
     59     -66.0015      1.00000
     60     -65.9948      1.00000
     61     -65.9907      1.00000
     62     -65.9853      1.00000
     63     -65.9438      1.00000
     64     -65.9381      1.00000
     65     -65.9325      1.00000
     66     -65.9127      1.00000
     67     -65.9029      1.00000
     68     -65.8569      1.00000
     69     -65.8388      1.00000
     70     -65.8235      1.00000
     71     -65.8140      1.00000
     72     -65.7619      1.00000
     73     -65.7434      1.00000
     74     -65.7291      1.00000
     75     -65.7126      1.00000
     76     -65.7035      1.00000
     77     -65.6362      1.00000
     78     -65.4182      1.00000
     79     -65.4028      1.00000
     80     -65.3705      1.00000
     81     -64.8906      1.00000
     82     -64.8536      1.00000
     83     -64.7694      1.00000
     84     -64.5456      1.00000
     85     -64.4995      1.00000
     86     -64.4920      1.00000
     87     -64.4436      1.00000
     88     -64.4418      1.00000
     89     -64.3981      1.00000
     90     -64.2562      1.00000
     91     -64.2272      1.00000
     92     -64.1721      1.00000
     93     -26.5730      1.00000
     94     -25.8615      1.00000
     95     -25.7674      1.00000
     96     -25.2587      1.00000
     97     -25.0731      1.00000
     98     -24.9968      1.00000
     99     -24.9426      1.00000
    100     -24.7879      1.00000
    101     -24.7006      1.00000
    102     -24.6811      1.00000
    103     -24.5000      1.00000
    104     -24.4783      1.00000
    105     -24.3594      1.00000
    106     -24.1310      1.00000
    107     -23.9007      1.00000
    108     -23.8295      1.00000
    109     -23.7244      1.00000
    110     -23.3618      1.00000
    111     -23.1772      1.00000
    112     -23.1517      1.00000
    113     -23.1042      1.00000
    114     -23.0788      1.00000
    115     -23.0122      1.00000
    116     -22.9598      1.00000
    117     -22.9457      1.00000
    118     -22.9156      1.00000
    119     -22.7744      1.00000
    120     -22.7336      1.00000
    121     -22.6861      1.00000
    122     -22.6007      1.00000
    123     -22.4487      1.00000
    124     -22.3440      1.00000
    125     -22.2688      1.00000
    126     -22.2045      1.00000
    127     -22.1848      1.00000
    128     -22.1290      1.00000
    129     -22.0775      1.00000
    130     -22.0650      1.00000
    131     -22.0437      1.00000
    132     -22.0325      1.00000
    133     -22.0109      1.00000
    134     -21.9537      1.00000
    135     -21.9020      1.00000
    136     -21.8924      1.00000
    137     -21.8691      1.00000
    138     -21.7322      1.00000
    139     -21.7078      1.00000
    140     -21.6830      1.00000
    141     -21.5175      1.00000
    142     -21.3350      1.00000
    143     -21.1572      1.00000
    144     -20.8146      1.00000
    145     -20.7584      1.00000
    146     -20.7176      1.00000
    147     -20.6157      1.00000
    148     -20.6037      1.00000
    149     -20.3557      1.00000
    150     -20.2913      1.00000
    151     -19.8980      1.00000
    152     -19.8685      1.00000
    153     -19.8328      1.00000
    154     -19.7202      1.00000
    155     -19.4732      1.00000
    156     -19.2650      1.00000
    157     -19.2197      1.00000
    158     -19.0896      1.00000
    159     -18.9524      1.00000
    160     -18.8464      1.00000
    161     -18.7879      1.00000
    162     -18.7544      1.00000
    163     -18.5524      1.00000
    164     -18.3665      1.00000
    165     -15.0318      1.00000
    166     -14.3183      1.00000
    167     -14.0283      1.00000
    168     -13.7691      1.00000
    169     -13.2986      1.00000
    170     -12.7814      1.00000
    171     -12.7510      1.00000
    172     -12.5488      1.00000
    173     -12.2991      1.00000
    174     -12.2017      1.00000
    175     -12.0462      1.00000
    176     -11.8769      1.00000
    177     -11.5775      1.00000
    178     -11.5684      1.00000
    179     -11.4224      1.00000
    180     -11.2478      1.00000
    181     -10.9372      1.00000
    182     -10.7617      1.00000
    183     -10.6328      1.00000
    184     -10.5607      1.00000
    185     -10.4080      1.00000
    186     -10.3875      1.00000
    187     -10.2528      1.00000
    188     -10.1565      1.00000
    189     -10.0484      1.00000
    190     -10.0184      1.00000
    191      -9.9151      1.00000
    192      -9.7797      1.00000
    193      -9.7053      1.00000
    194      -9.6086      1.00000
    195      -9.4906      1.00000
    196      -9.4167      1.00000
    197      -9.3011      1.00000
    198      -9.2434      1.00000
    199      -9.2036      1.00000
    200      -9.0649      1.00000
    201      -8.9877      1.00000
    202      -8.9339      1.00000
    203      -8.9261      1.00000
    204      -8.8622      1.00000
    205      -8.8306      1.00000
    206      -8.7966      1.00000
    207      -8.7763      1.00000
    208      -8.7497      1.00000
    209      -8.6335      1.00000
    210      -8.5776      1.00000
    211      -8.5225      1.00000
    212      -8.4680      1.00000
    213      -8.4539      1.00000
    214      -8.3425      1.00000
    215      -8.2688      1.00000
    216      -8.2003      1.00000
    217      -8.0535      1.00000
    218      -8.0204      1.00000
    219      -7.9331      1.00000
    220      -7.8498      1.00000
    221      -7.7921      1.00000
    222      -7.6902      1.00000
    223      -7.6374      1.00000
    224      -7.6030      1.00000
    225      -7.5877      1.00000
    226      -7.5404      1.00000
    227      -7.4818      1.00000
    228      -7.4637      1.00000
    229      -7.4210      1.00000
    230      -7.3671      1.00000
    231      -7.3333      1.00000
    232      -7.2745      1.00000
    233      -7.2714      1.00000
    234      -7.2264      1.00000
    235      -7.0668      1.00000
    236      -7.0094      1.00000
    237      -6.9263      1.00000
    238      -6.8194      1.00000
    239      -6.7920      1.00000
    240      -6.7631      1.00000
    241      -6.6842      1.00000
    242      -6.6028      1.00000
    243      -6.5725      1.00000
    244      -6.5463      1.00000
    245      -6.4871      1.00000
    246      -6.4600      1.00000
    247      -6.4026      1.00000
    248      -6.3536      1.00000
    249      -6.3254      1.00000
    250      -6.3108      1.00000
    251      -6.2270      1.00000
    252      -6.1769      1.00000
    253      -6.1652      1.00000
    254      -6.1381      1.00000
    255      -6.0835      1.00000
    256      -6.0755      1.00000
    257      -6.0279      1.00000
    258      -6.0056      1.00000
    259      -5.9728      1.00000
    260      -5.9505      1.00000
    261      -5.9254      1.00000
    262      -5.9111      1.00000
    263      -5.8711      1.00000
    264      -5.8509      1.00000
    265      -5.8103      1.00000
    266      -5.7950      1.00000
    267      -5.7671      1.00000
    268      -5.7479      1.00000
    269      -5.7187      1.00000
    270      -5.7114      1.00000
    271      -5.6771      1.00000
    272      -5.6387      1.00000
    273      -5.6177      1.00000
    274      -5.5976      1.00000
    275      -5.5480      1.00000
    276      -5.5324      1.00000
    277      -5.5079      1.00000
    278      -5.4978      1.00000
    279      -5.4931      1.00000
    280      -5.4402      1.00000
    281      -5.4143      1.00000
    282      -5.3940      1.00000
    283      -5.3887      1.00000
    284      -5.3537      1.00000
    285      -5.3289      1.00000
    286      -5.3230      1.00000
    287      -5.3017      1.00000
    288      -5.2897      1.00000
    289      -5.2869      1.00000
    290      -5.2249      1.00000
    291      -5.2053      1.00000
    292      -5.1806      1.00000
    293      -5.1252      1.00000
    294      -5.0926      1.00000
    295      -5.0810      1.00000
    296      -5.0305      1.00000
    297      -5.0055      1.00000
    298      -4.9497      1.00000
    299      -4.9268      1.00000
    300      -4.8714      1.00000
    301      -4.7982      1.00000
    302      -4.7884      1.00000
    303      -4.7534      1.00000
    304      -4.6965      1.00000
    305      -4.6447      1.00000
    306      -4.6071      1.00000
    307      -4.5616      1.00000
    308      -4.4924      1.00000
    309      -4.4622      1.00000
    310      -4.4530      1.00000
    311      -4.4245      1.00000
    312      -4.3829      1.00000
    313      -4.3440      1.00000
    314      -4.3072      1.00000
    315      -4.2864      1.00000
    316      -4.2708      1.00000
    317      -4.2378      1.00000
    318      -4.2125      1.00000
    319      -4.1904      1.00000
    320      -4.1326      1.00000
    321      -4.0847      1.00000
    322      -4.0620      1.00000
    323      -4.0377      1.00000
    324      -4.0137      1.00000
    325      -3.9781      1.00000
    326      -3.9473      1.00000
    327      -3.9125      1.00000
    328      -3.8824      1.00000
    329      -3.8745      1.00000
    330      -3.8332      1.00000
    331      -3.8267      1.00000
    332      -3.7788      1.00000
    333      -3.7649      1.00000
    334      -3.7527      1.00000
    335      -3.7089      1.00000
    336      -3.6842      1.00000
    337      -3.6519      1.00000
    338      -3.6353      1.00000
    339      -3.6089      1.00000
    340      -3.5999      1.00000
    341      -3.5461      1.00000
    342      -3.5077      1.00000
    343      -3.4527      1.00000
    344      -3.4324      1.00000
    345      -3.3699      1.00000
    346      -3.3245      1.00000
    347      -3.2690      1.00000
    348      -3.2203      1.00000
    349      -3.1877      1.00000
    350      -3.1413      1.00000
    351      -3.1198      1.00000
    352      -3.0563      1.00000
    353      -3.0235      1.00000
    354      -2.9745      1.00000
    355      -2.8850      1.00000
    356      -2.8583      1.00000
    357      -2.8307      1.00000
    358      -2.7507      1.00000
    359      -2.7462      1.00000
    360      -2.7292      1.00000
    361      -2.6774      1.00000
    362      -2.6299      1.00000
    363      -2.5434      1.00000
    364      -2.4765      1.00000
    365      -2.4537      1.00000
    366      -2.4187      1.00000
    367      -2.3671      1.00000
    368      -2.3045      1.00000
    369      -2.2741      1.00000
    370      -2.1312      1.00000
    371      -2.0827      1.00000
    372      -1.8442      1.00000
    373      -1.7564      1.00000
    374      -1.7323      1.00000
    375      -1.6021      1.00000
    376      -1.5502      1.00000
    377      -1.4733      1.00000
    378      -1.4153      1.00000
    379      -1.2588      1.00000
    380      -0.9970      1.00000
    381      -0.1242      1.00000
    382      -0.1087      1.00000
    383      -0.0936      1.00000
    384      -0.0485      1.00000
    385      -0.0302      1.00000
    386       1.3564      0.00000
    387       3.3035      0.00000
    388       4.1788      0.00000
    389       4.2039      0.00000
    390       4.3757      0.00000
    391       4.5218      0.00000
    392       4.7528      0.00000
    393       4.9375      0.00000
    394       4.9880      0.00000
    395       5.0503      0.00000
    396       5.1132      0.00000
    397       5.1864      0.00000
    398       5.2940      0.00000
    399       5.3435      0.00000
    400       5.4033      0.00000
    401       5.5671      0.00000
    402       5.6043      0.00000
    403       5.6333      0.00000
    404       5.6611      0.00000
    405       5.7489      0.00000
    406       5.8192      0.00000
    407       5.8451      0.00000
    408       5.9515      0.00000
    409       6.0133      0.00000
    410       6.0364      0.00000
    411       6.0672      0.00000
    412       6.1450      0.00000
    413       6.1814      0.00000
    414       6.1952      0.00000
    415       6.2181      0.00000
    416       6.2935      0.00000
    417       6.3234      0.00000
    418       6.3661      0.00000
    419       6.4215      0.00000
    420       6.4428      0.00000
    421       6.5093      0.00000
    422       6.5316      0.00000
    423       6.5575      0.00000
    424       6.6253      0.00000
    425       6.6720      0.00000
    426       6.7137      0.00000
    427       6.7601      0.00000
    428       6.8287      0.00000
    429       6.8760      0.00000
    430       6.9054      0.00000
    431       6.9986      0.00000
    432       7.0041      0.00000
    433       7.0352      0.00000
    434       7.0635      0.00000
    435       7.0857      0.00000
    436       7.1436      0.00000
    437       7.1797      0.00000
    438       7.2354      0.00000
    439       7.2818      0.00000
    440       7.3172      0.00000
    441       7.3488      0.00000
    442       7.3599      0.00000
    443       7.3915      0.00000
    444       7.4041      0.00000
    445       7.4443      0.00000
    446       7.4892      0.00000
    447       7.5423      0.00000
    448       7.5442      0.00000
    449       7.5685      0.00000
    450       7.6133      0.00000
    451       7.6294      0.00000
    452       7.6503      0.00000
    453       7.6672      0.00000
    454       7.7233      0.00000
    455       7.7329      0.00000
    456       7.7695      0.00000
    457       7.8381      0.00000
    458       7.8450      0.00000
    459       7.8591      0.00000
    460       7.8823      0.00000
    461       7.9168      0.00000
    462       7.9246      0.00000
    463       7.9340      0.00000
    464       8.0097      0.00000
    465       8.0576      0.00000
    466       8.0924      0.00000
    467       8.1130      0.00000
    468       8.1263      0.00000
    469       8.1741      0.00000
    470       8.2123      0.00000
    471       8.2358      0.00000
    472       8.2577      0.00000
    473       8.2863      0.00000
    474       8.3310      0.00000
    475       8.3708      0.00000
    476       8.3725      0.00000
    477       8.4072      0.00000
    478       8.4318      0.00000
    479       8.4550      0.00000
    480       8.4843      0.00000
    481       8.5239      0.00000
    482       8.5430      0.00000
    483       8.5764      0.00000
    484       8.6347      0.00000
    485       8.6720      0.00000
    486       8.6780      0.00000
    487       8.6951      0.00000
    488       8.7465      0.00000
    489       8.7869      0.00000
    490       8.8207      0.00000
    491       8.8402      0.00000
    492       8.8484      0.00000
    493       8.9132      0.00000
    494       8.9657      0.00000
    495       8.9778      0.00000
    496       8.9801      0.00000
    497       9.0310      0.00000
    498       9.0594      0.00000
    499       9.1098      0.00000
    500       9.1496      0.00000
    501       9.1688      0.00000
    502       9.1935      0.00000
    503       9.2146      0.00000
    504       9.2666      0.00000
    505       9.2980      0.00000
    506       9.3367      0.00000
    507       9.3777      0.00000
    508       9.4035      0.00000
    509       9.4448      0.00000
    510       9.4855      0.00000
    511       9.5648      0.00000
    512       9.5874      0.00000
    513       9.6058      0.00000
    514       9.6308      0.00000
    515       9.6443      0.00000
    516       9.6796      0.00000
    517       9.7357      0.00000
    518       9.7789      0.00000
    519       9.8256      0.00000
    520       9.8680      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
-80.079  15.951 -16.270   0.021  -0.002   0.018   0.019  -0.003
 15.951   3.731  -6.565  -0.006   0.003  -0.003  -0.006   0.004
-16.270  -6.565  15.472   0.009  -0.005   0.005   0.001   0.002
  0.021  -0.006   0.009 -72.942   0.017   0.032 -63.603   0.014
 -0.002   0.003  -0.005   0.017 -72.944  -0.029   0.014 -63.605
  0.018  -0.003   0.005   0.032  -0.029 -72.929   0.027  -0.024
  0.019  -0.006   0.001 -63.603   0.014   0.027 -55.513   0.011
 -0.003   0.004   0.002   0.014 -63.605  -0.024   0.011 -55.516
  0.016  -0.002   0.004   0.027  -0.024 -63.593   0.022  -0.020
  0.029   0.005  -0.038   8.820   0.014   0.020   5.217   0.012
 -0.019  -0.007   0.038   0.014   8.824  -0.018   0.012   5.221
  0.008  -0.002   0.005   0.020  -0.018   8.837   0.017  -0.015
  0.035  -0.009   0.020   0.013  -0.000   0.021   0.012   0.000
  0.018  -0.006   0.010  -0.008   0.022  -0.000  -0.006   0.019
 -0.005   0.001  -0.003  -0.013  -0.008  -0.007  -0.011  -0.006
 -0.032   0.008  -0.020  -0.000   0.013  -0.007   0.000   0.011
  0.007  -0.004   0.010  -0.023   0.000   0.013  -0.020   0.000
 -0.031   0.009  -0.010  -0.007   0.001  -0.019  -0.007   0.001
 -0.019   0.004  -0.001   0.007  -0.021   0.001   0.009  -0.020
  0.004  -0.001   0.003   0.010   0.009   0.005   0.010   0.010
  0.027  -0.008   0.012   0.001  -0.010   0.011   0.001  -0.008
 -0.007   0.004  -0.003   0.019   0.002  -0.011   0.019   0.001
  0.027  -0.006   0.007   0.001  -0.002   0.018   0.000  -0.002
  0.020   0.000   0.001  -0.010   0.021  -0.002  -0.009   0.019
 -0.003   0.002  -0.001  -0.009  -0.013  -0.002  -0.008  -0.013
 -0.023   0.006  -0.007  -0.002   0.006  -0.017  -0.002   0.005
  0.009  -0.001   0.001  -0.018  -0.003   0.009  -0.016  -0.003
 -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001   0.000
  0.001   0.000  -0.002  -0.001   0.001   0.000  -0.001   0.001
 -0.001  -0.000   0.002  -0.001  -0.001   0.000  -0.001  -0.001
 -0.000  -0.000   0.001  -0.000   0.000   0.001   0.000   0.000
 -0.000  -0.000   0.001   0.000  -0.000  -0.000   0.000  -0.000
  0.002   0.000  -0.004   0.001  -0.001  -0.000   0.001  -0.001
 -0.001  -0.000   0.004  -0.001   0.000  -0.001  -0.001   0.000
  0.001   0.000   0.000   0.001  -0.002  -0.010   0.001  -0.002
 -0.001  -0.001   0.000   0.009  -0.010  -0.006   0.008  -0.009
  0.001   0.002  -0.000   0.002  -0.002   0.002   0.002  -0.001
  0.000   0.001  -0.000   0.004   0.001  -0.006   0.003   0.001
  0.000   0.000  -0.000   0.002   0.010   0.003   0.002   0.009
 -0.003  -0.003   0.001   0.002   0.001   0.006   0.001   0.001
  0.002   0.003  -0.001   0.011  -0.001  -0.000   0.010  -0.001
 pseudopotential strength for first ion, spin component:           2
-80.026  15.953 -16.307   0.016   0.002   0.016   0.014   0.002
 15.953   3.761  -6.468  -0.004   0.002  -0.001  -0.003   0.002
-16.307  -6.468  15.988  -0.005   0.007   0.001  -0.004   0.006
  0.016  -0.004  -0.005 -72.981   0.003   0.006 -63.642   0.003
  0.002   0.002   0.007   0.003 -72.989  -0.004   0.003 -63.649
  0.016  -0.001   0.001   0.006  -0.004 -72.986   0.007  -0.005
  0.014  -0.003  -0.004 -63.642   0.003   0.007 -55.546   0.003
  0.002   0.002   0.006   0.003 -63.649  -0.005   0.003 -55.552
  0.014  -0.001   0.002   0.007  -0.005 -63.645   0.008  -0.006
  0.014   0.003   0.001   8.737  -0.005  -0.023   5.159  -0.005
 -0.006  -0.005   0.003  -0.005   8.731   0.025  -0.005   5.154
  0.004  -0.004   0.009  -0.023   0.025   8.712  -0.024   0.026
  0.006   0.012  -0.017   0.014   0.001   0.020   0.013   0.001
  0.002   0.003  -0.006  -0.007   0.018   0.001  -0.007   0.016
 -0.003  -0.002   0.003  -0.013  -0.006  -0.007  -0.012  -0.006
 -0.004  -0.013   0.018   0.001   0.011  -0.003   0.001   0.010
 -0.003   0.006  -0.009  -0.021   0.002   0.010  -0.019   0.002
  0.011  -0.005  -0.017  -0.008  -0.001  -0.016  -0.007  -0.001
  0.001  -0.001  -0.002   0.006  -0.015  -0.001   0.006  -0.013
 -0.001   0.001   0.004   0.009   0.006   0.005   0.009   0.006
 -0.014   0.006   0.020  -0.001  -0.007   0.004  -0.001  -0.005
  0.010  -0.003  -0.009   0.015  -0.001  -0.007   0.014  -0.001
 -0.031  -0.015   0.010   0.000   0.001   0.004  -0.002   0.000
 -0.006  -0.002   0.001   0.001   0.003   0.001   0.001   0.003
  0.005   0.003  -0.003  -0.002   0.000  -0.001  -0.001  -0.000
  0.035   0.016  -0.010   0.001   0.000   0.001   0.000  -0.001
 -0.018  -0.006   0.005  -0.002  -0.000   0.002  -0.001  -0.001
 -0.000  -0.000   0.001   0.004  -0.001   0.010   0.003  -0.000
  0.000   0.000  -0.000  -0.007   0.007   0.001  -0.006   0.006
 -0.001  -0.000   0.002  -0.001   0.003  -0.003  -0.001   0.002
 -0.000  -0.000   0.000  -0.001  -0.002   0.006  -0.001  -0.002
 -0.000   0.000  -0.000  -0.003  -0.009  -0.002  -0.002  -0.007
  0.001   0.000  -0.002  -0.003   0.003  -0.008  -0.002   0.003
 -0.001  -0.000   0.003  -0.008  -0.001   0.003  -0.007  -0.000
  0.001   0.001  -0.000  -0.007   0.002  -0.021  -0.008   0.002
 -0.001  -0.000  -0.001   0.013  -0.013  -0.001   0.014  -0.014
  0.002   0.001   0.001   0.003  -0.007   0.006   0.003  -0.007
  0.000   0.000   0.001   0.002   0.006  -0.012   0.002   0.006
  0.000  -0.000   0.000   0.006   0.018   0.004   0.007   0.019
 -0.003  -0.002  -0.001   0.006  -0.006   0.017   0.006  -0.007
  0.003   0.002   0.001   0.017   0.002  -0.003   0.018   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.009   1.010  -0.001  -0.132   0.114   0.001   0.141  -0.123  -0.001  -0.004   0.003  -0.000  -0.053  -0.005   0.013   0.057
  0.005  -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
  0.001  -0.132   0.000   1.979  -0.015   0.003  -0.001   0.016  -0.003   0.001  -0.000  -0.000   0.038   0.017   0.001   0.006
 -0.001   0.114  -0.000  -0.015   1.994  -0.016   0.016  -0.018   0.016  -0.000   0.001  -0.000   0.004  -0.031   0.033   0.016
 -0.000   0.001   0.000   0.003  -0.016   1.983  -0.003   0.016  -0.006  -0.000  -0.000   0.001  -0.022   0.005  -0.010   0.051
 -0.001   0.141  -0.000  -0.001   0.016  -0.003   0.031  -0.017   0.002  -0.001   0.000  -0.000  -0.041  -0.018  -0.001  -0.007
  0.001  -0.123   0.000   0.016  -0.018   0.016  -0.017   0.050  -0.016   0.000  -0.001   0.000  -0.005   0.034  -0.035  -0.017
  0.000  -0.001  -0.000  -0.003   0.016  -0.006   0.002  -0.016   0.036  -0.000   0.000  -0.001   0.024  -0.006   0.011  -0.055
  0.000  -0.004   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.001   0.000  -0.000   0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001
 -0.000  -0.053  -0.000   0.038   0.004  -0.022  -0.041  -0.005   0.024   0.001   0.000  -0.000   1.996  -0.002  -0.001   0.004
  0.000  -0.005  -0.000   0.017  -0.031   0.005  -0.018   0.034  -0.006   0.000  -0.000   0.000  -0.002   2.001   0.003   0.004
  0.000   0.013   0.000   0.001   0.033  -0.010  -0.001  -0.035   0.011  -0.000   0.000  -0.000  -0.001   0.003   2.000  -0.004
  0.000   0.057   0.000   0.006   0.016   0.051  -0.007  -0.017  -0.055   0.000   0.000   0.001   0.004   0.004  -0.004   1.999
  0.000  -0.017  -0.000   0.013   0.016  -0.003  -0.014  -0.017   0.003  -0.000   0.001  -0.000  -0.003  -0.003  -0.001   0.001
  0.000  -0.002  -0.000   0.001  -0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.004   0.000   0.001   0.000
  0.000  -0.002   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.005  -0.001  -0.001
  0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.001  -0.004   0.001
  0.000   0.001  -0.000  -0.001   0.002  -0.001   0.001  -0.002   0.002  -0.000   0.000  -0.000   0.000  -0.001   0.001  -0.005
 -0.000  -0.001   0.000   0.000  -0.001   0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000   0.000   0.001   0.000   0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001  -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  -0.001   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  -0.001
 -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  -0.002  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.001  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.001   0.001
 -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.002  -0.001
 -0.000  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.001  -0.001   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   0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
  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   0.001  -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  -0.001  -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  -0.001
 -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  -0.001  -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  -0.001   0.000  -0.000  -0.000
 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   0.969  -0.001  -0.130   0.114  -0.019   0.141  -0.124   0.021  -0.004   0.003  -0.000   0.073   0.027  -0.012  -0.074
 -0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000   0.001
  0.000  -0.130   0.000   0.014  -0.017  -0.002  -0.018   0.017   0.000   0.000  -0.001  -0.000   0.000   0.018   0.011   0.006
 -0.000   0.114  -0.000  -0.017   0.013   0.000   0.017  -0.018   0.002  -0.001  -0.000   0.000   0.006  -0.029   0.021  -0.011
 -0.000  -0.019   0.000  -0.002   0.000  -0.004   0.000   0.002  -0.001  -0.000   0.000  -0.001  -0.022   0.002   0.002   0.029
 -0.000   0.141  -0.000  -0.018   0.017   0.000   0.023  -0.018   0.002  -0.001   0.000  -0.000  -0.000  -0.019  -0.012  -0.006
  0.000  -0.124   0.000   0.017  -0.018   0.002  -0.018   0.023  -0.005   0.000  -0.001   0.000  -0.006   0.031  -0.022   0.011
  0.000   0.021  -0.000   0.000   0.002  -0.001   0.002  -0.005   0.007  -0.000   0.000  -0.000   0.024  -0.002  -0.002  -0.032
 -0.000  -0.004   0.000   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001   0.000   0.000
  0.000   0.003  -0.000  -0.001  -0.000   0.000   0.000  -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  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.001
  0.000   0.073  -0.001   0.000   0.006  -0.022  -0.000  -0.006   0.024   0.000   0.000  -0.001  -0.004   0.001  -0.001  -0.004
  0.000   0.027  -0.000   0.018  -0.029   0.002  -0.019   0.031  -0.002   0.001  -0.001   0.000   0.001  -0.008   0.001  -0.001
 -0.000  -0.012   0.000   0.011   0.021   0.002  -0.012  -0.022  -0.002   0.000   0.001   0.000  -0.001   0.001  -0.008   0.000
 -0.000  -0.074   0.001   0.006  -0.011   0.029  -0.006   0.011  -0.032   0.000  -0.000   0.001  -0.004  -0.001   0.000  -0.003
  0.000   0.038  -0.000   0.024   0.008  -0.013  -0.026  -0.008   0.014   0.001   0.000  -0.000   0.001  -0.000  -0.001  -0.002
  0.000  -0.003   0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.012  -0.001  -0.001   0.001
  0.000  -0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.012  -0.000   0.001
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.012  -0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.001  -0.000   0.012
  0.000  -0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.001   0.000   0.002   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.002
  0.000   0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.002   0.002  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.002  -0.000
 -0.000   0.000  -0.000  -0.000  -0.002  -0.001   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.002
 -0.000  -0.001   0.000  -0.000   0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002  -0.000   0.001
  0.000   0.001  -0.000  -0.002   0.000   0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   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 ----------------------------------------


    FORLOC:  cpu time      0.0077: real time      0.0077
    FORNL :  cpu time      0.3114: real time      0.3121
    STRESS:  cpu time      3.1394: real time      3.1510
    FORCOR:  cpu time      0.4068: real time      0.4078
    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  1016.72764  1016.72764  1016.72764
  Ewald    -135.78035 -1772.36082 -4993.19251  -973.40682  -604.55865 -2352.34208
  Hartree 22768.51181 21420.64965 18657.90891  -983.08644  -535.64662 -2306.31862
  E(xc)   -4579.30935 -4579.33279 -4578.04292    -0.51322     0.35158    -0.33089
  Local  -38034.58523-35049.28021-29076.51459  1962.51536  1136.27662  4659.53727
  n-local   443.17051   430.27220   416.42108     7.49443    -3.88025     3.02498
  augment  3752.13139  3752.46110  3755.14774    -1.27539     0.81179    -0.78774
  Kinetic 14769.14288 14780.67773 14801.52530   -11.94103     6.58696    -2.86963
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00929    -0.18551    -0.01933    -0.21312    -0.05856    -0.08670
  in kB       0.00661    -0.13201    -0.01376    -0.15167    -0.04168    -0.06170
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2251.38
      direct lattice vectors                 reciprocal lattice vectors
    13.720449838  0.214030315  0.079891570     0.072242217  0.041179260 -0.000116670
    -6.675718420 11.711113259 -0.117568627    -0.001324245  0.084640843  0.000670094
     0.084356830 -0.108639219 13.889140574    -0.000426753  0.000479600  0.072005039

  length of vectors
    13.722351672 13.480697778 13.889821612     0.083154573  0.084653853  0.072007900


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.721E+03 0.272E+03 -.597E+03   0.721E+03 -.266E+03 0.593E+03   -.372E+00 -.516E+01 0.394E+01
   -.565E+02 0.266E+03 0.250E+03   0.498E+02 -.264E+03 -.247E+03   0.667E+01 -.141E+01 -.218E+01
   -.504E+02 -.257E+03 -.173E+03   0.499E+02 0.269E+03 0.175E+03   0.517E+00 -.112E+02 -.197E+01
   -.176E+03 -.275E+03 0.216E+03   0.177E+03 0.278E+03 -.215E+03   -.209E+00 -.323E+01 -.754E+00
   0.258E+03 0.183E+03 -.904E+01   -.255E+03 -.186E+03 0.423E+01   -.305E+01 0.248E+01 0.483E+01
   -.328E+02 -.263E+03 -.222E+03   0.308E+02 0.263E+03 0.224E+03   0.206E+01 0.342E+00 -.216E+01
   -.262E+03 -.154E+03 0.238E+03   0.265E+03 0.155E+03 -.239E+03   -.221E+01 -.117E+01 0.147E+01
   -.245E+02 0.372E+03 0.292E+03   0.145E+02 -.364E+03 -.283E+03   0.100E+02 -.807E+01 -.826E+01
   0.111E+02 0.314E+03 0.195E+03   -.983E+01 -.312E+03 -.194E+03   -.126E+01 -.172E+01 -.174E+01
   -.136E+03 -.141E+03 0.105E+03   0.135E+03 0.134E+03 -.108E+03   0.735E+00 0.642E+01 0.299E+01
   0.398E+02 0.243E+03 0.129E+03   -.271E+02 -.244E+03 -.130E+03   -.127E+02 0.130E+01 0.958E+00
   -.233E+03 -.825E+02 -.259E+03   0.239E+03 0.744E+02 0.256E+03   -.647E+01 0.808E+01 0.265E+01
   0.415E+01 -.268E+03 -.178E+03   -.999E+01 0.264E+03 0.178E+03   0.585E+01 0.339E+01 -.117E+00
   0.239E+03 -.236E+02 0.277E+03   -.240E+03 0.259E+02 -.268E+03   0.952E+00 -.231E+01 -.857E+01
   -.260E+03 -.134E+03 0.189E+03   0.259E+03 0.134E+03 -.196E+03   0.125E+01 0.162E+00 0.739E+01
   0.358E+02 0.263E+03 0.308E+03   -.315E+02 -.269E+03 -.309E+03   -.430E+01 0.556E+01 0.645E+00
   -.490E+02 0.117E+02 -.272E+03   0.496E+02 -.141E+02 0.277E+03   -.503E+00 0.244E+01 -.448E+01
   -.302E+03 0.137E+03 -.231E+03   0.302E+03 -.141E+03 0.223E+03   0.759E+00 0.391E+01 0.813E+01
   0.259E+03 -.320E+02 0.317E+03   -.259E+03 0.359E+02 -.305E+03   0.239E+00 -.383E+01 -.125E+02
   0.360E+03 -.142E+03 0.155E+03   -.349E+03 0.140E+03 -.162E+03   -.106E+02 0.213E+01 0.734E+01
   -.294E+02 -.288E+03 -.236E+03   0.185E+02 0.290E+03 0.239E+03   0.108E+02 -.199E+01 -.213E+01
   0.184E+03 0.163E+03 -.166E+03   -.185E+03 -.156E+03 0.170E+03   0.171E+01 -.727E+01 -.453E+01
   0.160E+02 -.308E+03 -.306E+03   -.161E+02 0.305E+03 0.294E+03   0.393E-01 0.266E+01 0.122E+02
   0.135E+03 0.526E+02 -.919E+02   -.138E+03 -.515E+02 0.973E+02   0.265E+01 -.112E+01 -.558E+01
   0.883E+02 0.103E+03 -.641E+02   -.851E+02 -.107E+03 0.608E+02   -.328E+01 0.418E+01 0.348E+01
   -.424E+02 -.152E+03 -.674E+02   0.475E+02 0.155E+03 0.635E+02   -.526E+01 -.286E+01 0.398E+01
   0.771E+02 -.131E+03 0.113E+03   -.810E+02 0.134E+03 -.110E+03   0.414E+01 -.302E+01 -.380E+01
   0.984E+02 -.883E+02 0.113E+03   -.985E+02 0.887E+02 -.119E+03   0.200E-01 -.388E+00 0.587E+01
   -.517E+02 0.273E+02 -.131E+03   0.524E+02 -.262E+02 0.137E+03   -.750E+00 -.121E+01 -.660E+01
   -.939E+02 0.137E+03 -.101E+03   0.899E+02 -.135E+03 0.961E+02   0.416E+01 -.159E+01 0.540E+01
   -.682E+02 0.892E+02 -.120E+03   0.676E+02 -.899E+02 0.119E+03   0.690E+00 0.637E+00 0.178E+01
   0.764E+02 0.101E+03 0.133E+03   -.768E+02 -.101E+03 -.128E+03   0.406E+00 -.307E+00 -.542E+01
   -.112E+03 -.624E+02 0.102E+03   0.109E+03 0.667E+02 -.998E+02   0.355E+01 -.449E+01 -.221E+01
   -.776E+02 -.909E+01 0.532E+02   0.787E+02 0.610E+01 -.526E+02   -.115E+01 0.311E+01 -.579E+00
   0.138E+03 -.142E+01 -.101E+03   -.132E+03 -.377E+01 0.996E+02   -.577E+01 0.543E+01 0.150E+01
   0.512E+02 -.749E+02 0.893E+02   -.498E+02 0.746E+02 -.957E+02   -.141E+01 0.388E+00 0.667E+01
   0.744E+02 0.975E+02 -.611E+02   -.727E+02 -.930E+02 0.630E+02   -.173E+01 -.472E+01 -.194E+01
   -.147E+03 0.223E+03 -.143E+03   0.186E+03 -.221E+03 0.144E+03   -.393E+02 -.213E+01 -.106E+01
   -.220E+03 0.221E+03 -.104E+03   0.239E+03 -.239E+03 0.101E+03   -.188E+02 0.174E+02 0.348E+01
   0.114E+03 -.130E+03 -.330E+03   -.966E+02 0.141E+03 0.357E+03   -.172E+02 -.104E+02 -.266E+02
   -.636E+02 -.243E+03 0.360E+03   0.778E+02 0.248E+03 -.386E+03   -.142E+02 -.470E+01 0.259E+02
   0.240E+03 -.195E+02 0.370E+03   -.249E+03 0.396E+02 -.396E+03   0.960E+01 -.202E+02 0.259E+02
   0.760E+01 -.882E+02 -.292E+03   0.145E+02 0.101E+03 0.316E+03   -.222E+02 -.132E+02 -.244E+02
   -.845E+02 -.114E+03 0.277E+03   0.105E+03 0.946E+02 -.294E+03   -.206E+02 0.197E+02 0.172E+02
   0.723E+02 -.179E+03 -.185E+03   -.427E+02 0.197E+03 0.189E+03   -.297E+02 -.182E+02 -.383E+01
   0.259E+03 -.227E+03 0.151E+03   -.279E+03 0.245E+03 -.152E+03   0.204E+02 -.178E+02 0.109E+01
   0.160E+03 -.168E+03 0.926E+02   -.174E+03 0.189E+03 -.880E+02   0.136E+02 -.208E+02 -.456E+01
   -.206E+03 -.978E+02 -.978E+02   0.218E+03 0.814E+02 0.105E+03   -.120E+02 0.165E+02 -.759E+01
   -.663E+02 -.128E+03 0.330E+03   0.896E+02 0.117E+03 -.353E+03   -.234E+02 0.114E+02 0.226E+02
   0.805E+02 0.761E+02 -.342E+03   -.986E+02 -.574E+02 0.364E+03   0.182E+02 -.188E+02 -.225E+02
   -.543E+02 0.132E+03 0.299E+03   0.306E+02 -.147E+03 -.318E+03   0.237E+02 0.146E+02 0.196E+02
   0.807E+02 0.138E+03 -.380E+03   -.996E+02 -.127E+03 0.410E+03   0.190E+02 -.115E+02 -.302E+02
   -.552E+02 0.105E+03 0.163E+03   0.343E+02 -.111E+03 -.170E+03   0.209E+02 0.685E+01 0.691E+01
   0.104E+03 0.125E+03 -.330E+03   -.123E+03 -.112E+03 0.351E+03   0.194E+02 -.129E+02 -.213E+02
   0.122E+03 0.161E+03 0.451E+03   -.127E+03 -.170E+03 -.477E+03   0.475E+01 0.952E+01 0.253E+02
   -.133E+03 -.841E+02 -.199E+03   0.129E+03 0.830E+02 0.219E+03   0.378E+01 0.114E+01 -.200E+02
   -.237E+02 -.138E+03 -.119E+03   0.171E+02 0.141E+03 0.127E+03   0.657E+01 -.236E+01 -.853E+01
   0.348E+03 0.109E+03 0.174E+03   -.371E+03 -.139E+03 -.182E+03   0.233E+02 0.297E+02 0.786E+01
   -.769E+02 0.498E+03 0.250E+02   0.938E+02 -.527E+03 -.171E+02   -.169E+02 0.294E+02 -.786E+01
   -.351E+03 -.219E+03 -.200E+02   0.361E+03 0.232E+03 0.391E+02   -.967E+01 -.136E+02 -.192E+02
   0.326E+03 0.900E+02 0.153E+03   -.349E+03 -.116E+03 -.155E+03   0.237E+02 0.259E+02 0.185E+01
   -.164E+03 0.264E+03 0.225E+02   0.199E+03 -.280E+03 -.204E+02   -.352E+02 0.153E+02 -.208E+01
   0.383E+03 -.142E+03 -.914E+02   -.407E+03 0.131E+03 0.116E+03   0.247E+02 0.107E+02 -.249E+02
   -.557E+02 0.384E+03 -.761E+02   0.774E+02 -.400E+03 0.946E+02   -.218E+02 0.163E+02 -.186E+02
   0.681E+02 -.418E+03 0.810E+02   -.914E+02 0.433E+03 -.105E+03   0.234E+02 -.145E+02 0.239E+02
   -.256E+03 0.138E+03 -.342E+02   0.281E+03 -.129E+03 0.156E+02   -.257E+02 -.892E+01 0.186E+02
   0.183E+03 -.357E+03 -.250E+02   -.216E+03 0.372E+03 0.157E+02   0.333E+02 -.150E+02 0.925E+01
   0.788E+02 -.363E+03 0.320E+02   -.107E+03 0.381E+03 -.465E+02   0.282E+02 -.185E+02 0.146E+02
   -.318E+03 -.323E+03 -.258E+03   0.331E+03 0.341E+03 0.275E+03   -.129E+02 -.181E+02 -.177E+02
   -.378E+03 0.222E+02 -.558E+02   0.404E+03 -.810E+00 0.487E+02   -.270E+02 -.215E+02 0.709E+01
   0.340E+03 0.242E+03 0.505E+01   -.341E+03 -.268E+03 -.845E+01   0.113E+01 0.268E+02 0.342E+01
   0.921E+02 0.196E+03 0.140E+03   -.932E+02 -.201E+03 -.150E+03   0.113E+01 0.505E+01 0.992E+01
   0.314E+02 0.199E+03 0.139E+03   -.522E+02 -.189E+03 -.134E+03   0.209E+02 -.937E+01 -.418E+01
   -.985E+02 -.275E+03 -.261E+03   0.108E+03 0.286E+03 0.271E+03   -.947E+01 -.109E+02 -.951E+01
   -.726E+02 -.312E+03 -.405E+03   0.739E+02 0.327E+03 0.425E+03   -.129E+01 -.154E+02 -.199E+02
   0.221E+03 0.170E+03 -.304E+03   -.251E+03 -.154E+03 0.324E+03   0.303E+02 -.161E+02 -.204E+02
   -.107E+03 0.192E+03 0.393E+03   0.960E+02 -.203E+03 -.424E+03   0.115E+02 0.114E+02 0.314E+02
   -.132E+03 -.283E+03 0.389E+03   0.147E+03 0.286E+03 -.418E+03   -.150E+02 -.254E+01 0.298E+02
   0.960E+02 0.322E+03 -.270E+03   -.108E+03 -.326E+03 0.301E+03   0.118E+02 0.397E+01 -.316E+02
   0.589E+02 0.379E+03 0.263E+03   -.603E+02 -.398E+03 -.274E+03   0.133E+01 0.196E+02 0.112E+02
   0.158E+03 0.883E+02 -.292E+03   -.172E+03 -.967E+02 0.325E+03   0.141E+02 0.848E+01 -.332E+02
   -.879E+02 -.703E+02 0.312E+03   0.106E+03 0.483E+02 -.336E+03   -.182E+02 0.221E+02 0.245E+02
   -.348E+03 -.916E+02 0.453E+03   0.367E+03 0.926E+02 -.477E+03   -.185E+02 -.109E+01 0.248E+02
   -.256E+01 -.204E+03 -.371E+03   0.271E+02 0.209E+03 0.401E+03   -.246E+02 -.477E+01 -.306E+02
   0.872E+02 0.308E+03 0.464E+03   -.938E+02 -.322E+03 -.488E+03   0.661E+01 0.139E+02 0.244E+02
   0.153E+03 -.458E+02 0.327E+03   -.143E+03 0.676E+02 -.344E+03   -.102E+02 -.219E+02 0.176E+02
   -.761E+02 -.574E+02 -.409E+03   0.668E+02 0.375E+02 0.432E+03   0.934E+01 0.200E+02 -.235E+02
   0.275E+03 -.908E+02 0.227E+03   -.275E+03 0.119E+03 -.232E+03   0.902E-01 -.281E+02 0.456E+01
   0.712E+02 0.530E+02 0.309E+03   -.534E+02 -.340E+02 -.324E+03   -.179E+02 -.191E+02 0.149E+02
   -.116E+03 -.294E+02 -.339E+03   0.104E+03 0.938E+01 0.359E+03   0.120E+02 0.201E+02 -.200E+02
   -.251E+03 0.112E+03 -.267E+03   0.250E+03 -.139E+03 0.280E+03   0.447E+00 0.269E+02 -.134E+02
   0.325E+03 -.349E+03 0.121E+03   -.344E+03 0.366E+03 -.130E+03   0.195E+02 -.171E+02 0.897E+01
   0.175E+03 -.381E+03 0.752E+02   -.181E+03 0.403E+03 -.783E+02   0.621E+01 -.214E+02 0.319E+01
   0.512E+02 0.147E+03 -.175E+03   -.412E+02 -.144E+03 0.172E+03   -.101E+02 -.286E+01 0.384E+01
   -.132E+03 -.538E+02 -.202E+03   0.130E+03 0.523E+02 0.198E+03   0.149E+01 0.153E+01 0.403E+01
   0.846E+02 0.148E+03 -.386E+02   -.845E+02 -.139E+03 0.121E+02   -.473E-01 -.902E+01 0.265E+02
   0.293E+03 0.201E+03 -.112E+03   -.315E+03 -.214E+03 0.907E+02   0.219E+02 0.131E+02 0.214E+02
   -.315E+03 -.279E+02 -.763E+02   0.333E+03 0.342E+02 0.513E+02   -.183E+02 -.630E+01 0.251E+02
   -.353E+03 -.326E+02 -.180E+02   0.370E+03 0.462E+02 -.107E+02   -.170E+02 -.137E+02 0.288E+02
   0.116E+03 -.353E+03 -.606E+02   -.122E+03 0.376E+03 0.356E+02   0.639E+01 -.230E+02 0.251E+02
   0.318E+03 0.515E+01 0.427E+02   -.335E+03 -.155E+02 -.149E+02   0.173E+02 0.104E+02 -.278E+02
   0.150E+02 0.166E+03 0.609E+02   -.134E+02 -.172E+03 -.322E+02   -.159E+01 0.633E+01 -.287E+02
   0.346E+03 0.728E+02 0.204E+03   -.365E+03 -.853E+02 -.201E+03   0.191E+02 0.125E+02 -.295E+01
   0.281E+03 0.386E+02 -.567E+00   -.308E+03 -.503E+02 -.282E+01   0.278E+02 0.117E+02 0.338E+01
   -.304E+03 0.357E+03 -.970E+02   0.318E+03 -.376E+03 0.105E+03   -.147E+02 0.191E+02 -.775E+01
   -.160E+03 0.490E+03 -.387E+02   0.165E+03 -.515E+03 0.444E+02   -.491E+01 0.246E+02 -.572E+01
   -.184E+03 -.192E+03 0.745E+02   0.193E+03 0.193E+03 -.487E+02   -.974E+01 -.902E+00 -.259E+02
   -.238E+03 -.234E+03 0.486E+02   0.256E+03 0.248E+03 -.284E+02   -.185E+02 -.149E+02 -.204E+02
   0.453E+02 0.514E+01 -.892E+02   -.553E+02 -.180E+02 0.923E+02   0.100E+02 0.129E+02 -.314E+01
 -----------------------------------------------------------------------------------------------
   -.639E+01 0.111E+01 0.599E+01   -.362E-12 0.298E-12 0.881E-12   0.640E+01 -.978E+00 -.602E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69770      3.93740      9.58402        -0.047501     -0.004049      0.056795
     -1.31227      5.17511      7.50792        -0.047789      0.026031     -0.036702
     12.14535      2.97552      1.36562         0.015041      0.045046     -0.028839
      3.16501      7.77904      7.76940         0.020868      0.020125     -0.000473
      4.00877      3.91359      6.09706        -0.006358      0.015963      0.015776
     -1.28799     10.36649     10.58921         0.006906     -0.011494     -0.018020
      8.40262      6.70161      3.08377         0.000854     -0.016234     -0.016095
      8.38112      1.53365      3.09074         0.007609      0.023972     -0.034807
      8.56537      9.04117     12.57349         0.000086     -0.010083     -0.016123
     -3.79102     11.41096     12.39915        -0.005753      0.001020     -0.015394
      5.50697      8.84034     12.39571         0.004000     -0.022778     -0.046419
      8.52038      9.30967      1.71684        -0.001501      0.002893      0.024742
      1.61178      2.85712      1.43005         0.011539      0.057052      0.032918
     -1.40394      2.56735     12.18335        -0.022607      0.002054      0.016267
      9.86821      4.22788      3.19442         0.031591     -0.006347     -0.037754
      5.43576      1.51468      2.87248         0.010703      0.021232      0.020534
      1.56576      5.10557     10.81846         0.009966      0.005273     -0.005216
      8.61816      1.29365      6.10928        -0.008260      0.007978      0.002382
     -1.24534     10.49034      7.50996         0.001691      0.012944     -0.004623
      5.46826      6.86672      3.17597         0.018001      0.033131     -0.019416
      1.71576     10.52127     10.81678        -0.007721      0.037104      0.009448
     -2.76373      7.82334     10.54999        -0.011233     -0.011818     -0.008396
      8.55605      6.47932      6.24051        -0.054012     -0.003013      0.025981
     -1.46418      5.06762     10.65096         0.018835      0.011440      0.012204
      5.57770      1.43639      6.10774         0.025134     -0.013032     -0.009310
      5.58407      6.59291      6.33184         0.015846      0.001268     -0.030490
     -2.85113      7.75593      7.37429         0.021841     -0.001944     -0.000634
      3.81213      4.15150      3.02224        -0.023600     -0.011937     -0.012122
      3.09985      7.75874     10.94709        -0.015650     -0.007617     -0.032167
     10.17775      4.03184      6.31438         0.010467      0.000047     -0.001315
      2.98462      0.15134      1.74670         0.035187     -0.031292      0.012012
      1.65094      5.23389      7.56414         0.035967     -0.022503      0.014146
      1.87102     10.41184      7.60078         0.019598     -0.020909     -0.010434
      1.83282      2.52645     12.22915         0.011149     -0.013514      0.025879
      5.29697      9.37380      1.56500         0.000873      0.001836      0.001226
      4.18876     11.67685     12.10805        -0.010283     -0.003962     -0.028119
     10.79009      0.35092      1.36210         0.000633     -0.014827      0.031724
     12.02717      1.21803      1.35919         0.001000     -0.005482      0.003169
     -1.30879      8.73599     10.43486        -0.000678     -0.002082      0.010054
     -0.08871      5.27508     11.28264         0.000825     -0.003831     -0.009433
     -1.83225      6.58712      6.93131         0.010596     -0.016045      0.009683
      2.10765      6.66099      7.15393         0.003864     -0.034531     -0.015837
      6.96940      1.69790      6.67300         0.010395     -0.010321      0.008237
      4.98582     10.43511     11.82008         0.005314      0.012280     -0.005513
      6.73399      9.76721      1.68337         0.007711     -0.001841      0.000994
     -5.21454     10.45415     12.44662        -0.007741     -0.003803      0.003727
      8.55603      3.09846      3.28919         0.007504     -0.014005      0.001815
      5.07660      5.10780      6.35176        -0.019893     -0.009932      0.028909
      4.78768      3.13081      2.47517         0.003927      0.001740      0.004065
      2.33261      8.97142     11.39761         0.002155      0.009581      0.017539
      0.46369     10.10735      7.13352        -0.004146      0.007489     -0.018581
      9.27065      5.04814      7.01340         0.017651     -0.015020      0.006507
      0.31589      2.41664     12.06258        -0.014417      0.021333      0.015774
      2.10753      1.35729      2.12917         0.016596     -0.016364      0.021097
      6.92488      6.53181      2.40442         0.006673     -0.003477     -0.003286
     11.19797      3.39189      2.53335         0.023720     -0.010029     -0.002961
     -2.46977     10.83210     11.52867        -0.008655      0.002417     -0.005398
     -1.95760      3.65813     10.90990         0.001141      0.004167     -0.007485
     -2.13837      3.89158      6.99485        -0.005174      0.019031      0.011197
      4.64418      7.36458      7.30627        -0.002340      0.040053      0.029559
      5.01825      0.09512      6.51450        -0.015209     -0.002649      0.012523
      4.53139      7.74961     11.40414        -0.014647      0.005665     -0.005310
      4.78980      8.38935      2.59933        -0.018277     -0.001760      0.010248
      4.29667      0.26542      2.54149        -0.024143      0.000775     -0.015000
     -4.08418      7.60069      6.50295        -0.021187     -0.025641     -0.002571
      2.33252      3.65724     11.29532         0.008913      0.024011      0.010139
      2.45721      4.09907      2.36773        -0.009709     -0.031674     -0.017703
      2.85279     11.71745     11.41303         0.011866     -0.009822     -0.011169
      8.79197      8.25639      3.03816         0.009211      0.010784      0.017525
      2.47249     11.64229      6.97113         0.001086     -0.003032     -0.001873
      2.59933      4.22343      6.90080        -0.014703     -0.015629      0.007816
     -4.13126      8.27681     11.38992         0.000273      0.009170      0.007193
      9.59114      0.92987      2.04005        -0.015269      0.004582      0.006076
     -0.05490      3.06762      1.56779         0.014804     -0.013241      0.008541
      0.12898     10.83927     11.21119         0.001152     -0.000889      0.008884
     -2.42863      6.13013     11.04659         0.009454     -0.001495     -0.011108
      0.25601      5.00308      6.95530        -0.004117      0.009740      0.012340
      2.77346      9.18785      7.11083        -0.025158      0.009839      0.010147
      4.60239      2.54896      6.71942         0.004495      0.010554      0.030132
      7.10589      8.44346     12.20758        -0.035925     -0.002244     -0.006338
      4.42687     10.70238      1.93516        -0.009309      0.003120     -0.014285
      2.50841      1.26594     11.77992        -0.000125     -0.005282      0.015101
      9.50422      5.72103      2.45806         0.005501      0.004357     -0.012849
      6.93543      6.66827      6.97444         0.011527     -0.011126      0.005944
      7.01916      1.16586      2.34597         0.004713     -0.010304     -0.028168
     -2.13972      9.04807      7.04532         0.002010     -0.005788      0.014051
      2.40902      6.49002     11.37984        -0.002288     -0.000727      0.007848
      4.31902      5.56952      2.99418        -0.001317     -0.018419      0.022883
     11.65600      1.20001     11.93494         0.007651     -0.006178     -0.007019
     -4.41234     10.60436      2.04723        -0.008453     -0.024060      0.002022
      9.68689      2.61593      6.53415         0.002503      0.007073     -0.007263
     11.75118      3.27344     13.78664        -0.011751     -0.003068      0.006514
     -1.43107     11.00905      9.09588         0.013860      0.010657      0.011771
     -1.19940      5.17194      9.09505        -0.001749     -0.000916      0.055658
      3.09243      7.74225      9.35888        -0.005864      0.000372      0.020473
      5.53222      1.67086      4.62816        -0.004151      0.000746     -0.017082
      4.83738      8.97066      0.17644         0.007128      0.000556      0.003028
      3.31996      0.20722      0.26787        -0.004394      0.003780     -0.027744
     10.46662      4.40909      4.89623        -0.004637      0.012206      0.002859
      5.41122      7.15265      4.95530         0.009100      0.032679      0.006588
     -3.18890      7.52750      8.81818         0.004165      0.001406     -0.010709
      1.64677      5.08615      9.04382        -0.020600      0.009007     -0.015741
      3.56907      3.79988      4.56455         0.009655     -0.012844     -0.005996
      3.77064     11.62558     13.66822        -0.000882     -0.011224     -0.001999
     -4.81410      8.48545      0.09627         0.003309     -0.011746     -0.014637
      8.61579      0.76650      4.48609         0.010229     -0.004364     -0.008231
      2.03340     10.43850      9.09509        -0.020649     -0.007305     -0.019433
      2.19856      2.92719     13.65615         0.010099     -0.011808     -0.045057
      8.18026      6.21401      4.63157         0.003665      0.011780     -0.002017
 -----------------------------------------------------------------------------------
    total drift:                                0.008683      0.132199     -0.034445


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.76218088 eV

  energy  without entropy=    -1002.76218088  energy(sigma->0) =    -1002.76218088
 
 d Force = 0.1580429E-02[ 0.782E-03, 0.238E-02]  d Energy = 0.1649746E-02-0.693E-04
 d Force =-0.5301716E+00[-0.549E+00,-0.512E+00]  d Ewald  =-0.3767753E+00-0.153E+00


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


    POTLOK:  cpu time      2.2908: real time      2.2962


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


 stress matrix after NEB project (eV)
      0.00929     -0.21189     -0.08670
     -0.21312     -0.18551     -0.06038
     -0.08534     -0.05856     -0.01933
  FORCES: max atom, RMS     0.074151    0.028786
  FORCE total and by dimension    0.300532    0.057052
  Stress total and by dimension    0.383488    0.213120
 Conjugate gradient step on ions:
 trial-energy change:   -0.001650  1 .order   -0.001593   -0.002403   -0.000783
  (g-gl).g = 0.650E-02      g.g   = 0.578E-02  gl.gl    = 0.741E-02
 g(Force)  = 0.572E-02   g(Stress)= 0.612E-04 ortho     = 0.731E-03
 gamma     =   0.87740
 trial     =   0.37444
 opt step  =   0.51506  (harmonic =   0.55550) maximal distance =0.00750849
 next E    = -1002.762331   (d E  =  -0.00180)


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


    WAVPRE:  cpu time     11.0066: real time     11.1340
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      44648.02 KBytes
  max/ min on nodes  :       1764.25        976.54

    ORTHCH:  cpu time      0.1741: real time      0.1745
    POTLOK:  cpu time      2.2976: real time      2.3030
    EDDIAG:  cpu time      0.5512: real time      0.5525
     LOOP+:  cpu time    234.3586: real time    235.0451


--------------------------------------- Ionic step       12  -------------------------------------------




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


    TRIAL :  cpu time      2.7770: real time      2.7836
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.7847: real time      2.7913

 eigenvalue-minimisations  :  2830
 total energy-change (2. order) : 0.1049462E-02  (-0.4348324E-01)
 number of electron     770.9999697 magnetization       1.0000001
 augmentation part      164.1460910 magnetization      -0.0674057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.75405968
  Ewald energy   TEWEN  =     -6900.83658430
  -Hartree energ DENC   =    -62847.88648555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71555196
  PAW double counting   =     84645.74392859   -92079.16145227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.36699113
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76113143 eV

  energy without entropy =    -1002.76113143  energy(sigma->0) =    -1002.76113143


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




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


    TRIAL :  cpu time      3.2645: real time      3.2722
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2658: real time      3.2738

 eigenvalue-minimisations  :  3430
 total energy-change (2. order) :-0.1065628E-02  (-0.1065628E-02)
 number of electron     770.9999697 magnetization       1.0000001
 augmentation part      164.1460910 magnetization      -0.0674057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.75405968
  Ewald energy   TEWEN  =     -6900.83658430
  -Hartree energ DENC   =    -62847.88648555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71555196
  PAW double counting   =     84645.74392859   -92079.16145227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.36805676
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76219706 eV

  energy without entropy =    -1002.76219706  energy(sigma->0) =    -1002.76219706


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




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


    TRIAL :  cpu time      3.6290: real time      3.6376
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.6301: real time      3.6390

 eigenvalue-minimisations  :  3930
 total energy-change (2. order) :-0.5722730E-04  (-0.5722790E-04)
 number of electron     770.9999697 magnetization       1.0000001
 augmentation part      164.1460910 magnetization      -0.0674057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.75405968
  Ewald energy   TEWEN  =     -6900.83658430
  -Hartree energ DENC   =    -62847.88648555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71555196
  PAW double counting   =     84645.74392859   -92079.16145227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.36811398
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76225429 eV

  energy without entropy =    -1002.76225429  energy(sigma->0) =    -1002.76225429


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




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


    TRIAL :  cpu time      3.5566: real time      3.5649
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.5576: real time      3.5661

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.4051020E-05  (-0.4050810E-05)
 number of electron     770.9999697 magnetization       1.0000001
 augmentation part      164.1460910 magnetization      -0.0674057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.75405968
  Ewald energy   TEWEN  =     -6900.83658430
  -Hartree energ DENC   =    -62847.88648555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71555196
  PAW double counting   =     84645.74392859   -92079.16145227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.36811803
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76225834 eV

  energy without entropy =    -1002.76225834  energy(sigma->0) =    -1002.76225834


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




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


    TRIAL :  cpu time      3.1338: real time      3.1412
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1542: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time      3.2889: real time      3.2972

 eigenvalue-minimisations  :  3330
 total energy-change (2. order) :-0.5554321E-06  (-0.5553006E-06)
 number of electron     770.9999692 magnetization       1.0000001
 augmentation part      164.1441744 magnetization      -0.0673075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.75405968
  Ewald energy   TEWEN  =     -6900.83658430
  -Hartree energ DENC   =    -62847.88648555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71555196
  PAW double counting   =     84645.74392859   -92079.16145227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.36811859
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76225889 eV

  energy without entropy =    -1002.76225889  energy(sigma->0) =    -1002.76225889


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4592
    SETDIJ:  cpu time      1.7476: real time      1.7517
    TRIAL :  cpu time      2.0046: real time      2.0098
    CORREC:  cpu time      3.2627: real time      3.2707
    CHARGE:  cpu time      0.1566: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time      7.6310: real time      7.6499

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1805165E-03  (-0.6876406E-05)
 number of electron     770.9999692 magnetization       1.0000001
 augmentation part      164.1446835 magnetization      -0.0672864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.75405968
  Ewald energy   TEWEN  =     -6900.83658430
  -Hartree energ DENC   =    -62846.88407724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66363852
  PAW double counting   =     84647.89592052   -92081.28961808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.34262010
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76243941 eV

  energy without entropy =    -1002.76243941  energy(sigma->0) =    -1002.76243941


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4473: real time      0.4483
    SETDIJ:  cpu time      1.8354: real time      1.8397
    TRIAL :  cpu time      1.9546: real time      1.9595
    CORREC:  cpu time     13.1005: real time     13.1324
    CHARGE:  cpu time      0.1645: real time      0.1648
    --------------------------------------------
      LOOP:  cpu time     17.5031: real time     17.5462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5604292E-05  (-0.6856444E-05)
 number of electron     770.9999692 magnetization       1.0000001
 augmentation part      164.1461983 magnetization      -0.0671246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.75405968
  Ewald energy   TEWEN  =     -6900.83658430
  -Hartree energ DENC   =    -62846.99799740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66892956
  PAW double counting   =     84647.93757691   -92081.37224759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.19302347
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76244501 eV

  energy without entropy =    -1002.76244501  energy(sigma->0) =    -1002.76244501


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4479: real time      0.4489
    SETDIJ:  cpu time      1.8323: real time      1.8366
    TRIAL :  cpu time      2.0123: real time      2.0173
    CORREC:  cpu time      3.3121: real time      3.3202
    CHARGE:  cpu time      0.1567: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time      7.7630: real time      7.7819

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2486474E-04  (-0.6059464E-04)
 number of electron     770.9999692 magnetization       1.0000001
 augmentation part      164.1472221 magnetization      -0.0671933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.75405968
  Ewald energy   TEWEN  =     -6900.83658430
  -Hartree energ DENC   =    -62847.74243883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72114301
  PAW double counting   =     84646.11736483   -92079.44389506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.60896081
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76246988 eV

  energy without entropy =    -1002.76246988  energy(sigma->0) =    -1002.76246988


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4613: real time      0.4624
    SETDIJ:  cpu time      1.8784: real time      1.8828
    TRIAL :  cpu time      1.9740: real time      1.9789
    CORREC:  cpu time      3.2704: real time      3.2784
    CHARGE:  cpu time      0.1563: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      7.7414: real time      7.7606

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5560444E-04  (-0.1836423E-04)
 number of electron     770.9999692 magnetization       1.0000001
 augmentation part      164.1466262 magnetization      -0.0672941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.75405968
  Ewald energy   TEWEN  =     -6900.83658430
  -Hartree energ DENC   =    -62847.87759952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72510739
  PAW double counting   =     84646.42467492   -92079.85295172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.37607354
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76252548 eV

  energy without entropy =    -1002.76252548  energy(sigma->0) =    -1002.76252548


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4483: real time      0.4493
    SETDIJ:  cpu time      1.8601: real time      1.8644
    TRIAL :  cpu time      1.9476: real time      1.9525
    CORREC:  cpu time      3.3042: real time      3.3122
    CHARGE:  cpu time      0.1558: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      7.7170: real time      7.7361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1843582E-04  (-0.8811049E-05)
 number of electron     770.9999692 magnetization       1.0000001
 augmentation part      164.1465997 magnetization      -0.0673323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.75405968
  Ewald energy   TEWEN  =     -6900.83658430
  -Hartree energ DENC   =    -62847.69437440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71592520
  PAW double counting   =     84646.42888813   -92079.80977415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.59752567
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76254392 eV

  energy without entropy =    -1002.76254392  energy(sigma->0) =    -1002.76254392


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4476: real time      0.4486
    SETDIJ:  cpu time      2.0587: real time      2.0635
    TRIAL :  cpu time      1.9723: real time      1.9772
    CORREC:  cpu time      3.3397: real time      3.3479
    CHARGE:  cpu time      0.1567: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time      7.9767: real time      7.9961

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5583774E-05  (-0.6866552E-05)
 number of electron     770.9999692 magnetization       1.0000001
 augmentation part      164.1461186 magnetization      -0.0673264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.75405968
  Ewald energy   TEWEN  =     -6900.83658430
  -Hartree energ DENC   =    -62847.62244424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71020782
  PAW double counting   =     84646.67828443   -92080.08313665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.63977784
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76254950 eV

  energy without entropy =    -1002.76254950  energy(sigma->0) =    -1002.76254950


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




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


    POTLOK:  cpu time      0.4453: real time      0.4464
    SETDIJ:  cpu time      1.8478: real time      1.8521
    TRIAL :  cpu time      1.9863: real time      1.9912
    CORREC:  cpu time      3.2621: real time      3.2701
    CHARGE:  cpu time      0.1595: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time      7.7023: real time      7.7211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5302718E-05  (-0.2130885E-05)
 number of electron     770.9999692 magnetization       1.0000001
 augmentation part      164.1456958 magnetization      -0.0673031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.75405968
  Ewald energy   TEWEN  =     -6900.83658430
  -Hartree energ DENC   =    -62847.50305573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70287827
  PAW double counting   =     84646.84960950   -92080.24446413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.76183968
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76255481 eV

  energy without entropy =    -1002.76255481  energy(sigma->0) =    -1002.76255481


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




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4588: real time      0.4599
    SETDIJ:  cpu time      1.8479: real time      1.8522
    TRIAL :  cpu time      1.9955: real time      2.0005
    CORREC:  cpu time      3.2389: real time      3.2468
    CHARGE:  cpu time      0.1567: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time      7.6990: real time      7.7178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1362292E-05  (-0.8237209E-06)
 number of electron     770.9999692 magnetization       1.0000001
 augmentation part      164.1456451 magnetization      -0.0672998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.75405968
  Ewald energy   TEWEN  =     -6900.83658430
  -Hartree energ DENC   =    -62847.43846652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69906359
  PAW double counting   =     84646.93505034   -92080.31931369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.83320687
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76255617 eV

  energy without entropy =    -1002.76255617  energy(sigma->0) =    -1002.76255617


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




--------------------------------------- Iteration     12(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4432: real time      0.4443
    SETDIJ:  cpu time      1.8531: real time      1.8575
    TRIAL :  cpu time      1.9706: real time      1.9755
    CORREC:  cpu time      3.3185: real time      3.3266
    CHARGE:  cpu time      0.1575: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time      7.7441: real time      7.7631

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3574678E-06  (-0.2247128E-05)
 number of electron     770.9999692 magnetization       1.0000001
 augmentation part      164.1451156 magnetization      -0.0673047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.75405968
  Ewald energy   TEWEN  =     -6900.83658430
  -Hartree energ DENC   =    -62847.44327026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69904062
  PAW double counting   =     84646.97322752   -92080.36404129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.82183008
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76255653 eV

  energy without entropy =    -1002.76255653  energy(sigma->0) =    -1002.76255653


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




--------------------------------------- Iteration     12(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5198: real time      0.5210
    SETDIJ:  cpu time      2.0892: real time      2.0941
    TRIAL :  cpu time      2.0485: real time      2.0536
    CORREC:  cpu time      3.3372: real time      3.3453
    CHARGE:  cpu time      0.1571: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time      8.1532: real time      8.1730

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2320652E-05  (-0.2326926E-05)
 number of electron     770.9999692 magnetization       1.0000001
 augmentation part      164.1449809 magnetization      -0.0673139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.75405968
  Ewald energy   TEWEN  =     -6900.83658430
  -Hartree energ DENC   =    -62847.39240878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69615034
  PAW double counting   =     84647.04343748   -92080.42772342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.87633144
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76255885 eV

  energy without entropy =    -1002.76255885  energy(sigma->0) =    -1002.76255885


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




--------------------------------------- Iteration     12(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4503: real time      0.4514
    SETDIJ:  cpu time      1.8354: real time      1.8397
    TRIAL :  cpu time      1.9930: real time      1.9979
    CORREC:  cpu time      3.2718: real time      3.2798
    CHARGE:  cpu time      0.1710: real time      0.1714
    --------------------------------------------
      LOOP:  cpu time      7.7225: real time      7.7416

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1314824E-05  (-0.2094459E-05)
 number of electron     770.9999692 magnetization       1.0000001
 augmentation part      164.1450751 magnetization      -0.0673112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.75405968
  Ewald energy   TEWEN  =     -6900.83658430
  -Hartree energ DENC   =    -62847.34941730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69416541
  PAW double counting   =     84647.02105307   -92080.39732095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.92535737
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76256016 eV

  energy without entropy =    -1002.76256016  energy(sigma->0) =    -1002.76256016


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




--------------------------------------- Iteration     12(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4592
    SETDIJ:  cpu time      1.8547: real time      1.8590
    TRIAL :  cpu time      2.0201: real time      2.0251
    CORREC:  cpu time      3.2817: real time      3.2897
    CHARGE:  cpu time      0.1563: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      7.7720: real time      7.7910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1657245E-05  (-0.1201629E-05)
 number of electron     770.9999692 magnetization       1.0000001
 augmentation part      164.1450069 magnetization      -0.0673140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.75405968
  Ewald energy   TEWEN  =     -6900.83658430
  -Hartree energ DENC   =    -62847.36859146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69490077
  PAW double counting   =     84647.04599366   -92080.43300193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.89617983
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76256182 eV

  energy without entropy =    -1002.76256182  energy(sigma->0) =    -1002.76256182


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




--------------------------------------- Iteration     12(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4459: real time      0.4478
    SETDIJ:  cpu time      1.8671: real time      1.8715
    TRIAL :  cpu time      1.9828: real time      1.9877
    CORREC:  cpu time      2.8254: real time      2.8321
    CHARGE:  cpu time      0.1662: real time      0.1666
    --------------------------------------------
      LOOP:  cpu time      7.2887: real time      7.3070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1202192E-05  ( 0.6343940E-06)
 number of electron     770.9999692 magnetization       1.0000001
 augmentation part      164.1448267 magnetization      -0.0673185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.75405968
  Ewald energy   TEWEN  =     -6900.83658430
  -Hartree energ DENC   =    -62847.36039064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69452955
  PAW double counting   =     84647.04261799   -92080.42856697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.90506992
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76256302 eV

  energy without entropy =    -1002.76256302  energy(sigma->0) =    -1002.76256302


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




--------------------------------------- Iteration     12(  19)  ---------------------------------------


    POTLOK:  cpu time      0.5195: real time      0.5207
    SETDIJ:  cpu time      1.9577: real time      1.9624
    TRIAL :  cpu time      2.0524: real time      2.0615
    CORREC:  cpu time      2.8927: real time      2.9027
    CHARGE:  cpu time      0.1566: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time      7.5801: real time      7.6063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4151821E-05  ( 0.1610222E-04)
 number of electron     770.9999692 magnetization       1.0000001
 augmentation part      164.1446429 magnetization      -0.0673237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.75405968
  Ewald energy   TEWEN  =     -6900.83658430
  -Hartree energ DENC   =    -62847.33579977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69349579
  PAW double counting   =     84647.02352979   -92080.40280265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.93530731
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76256717 eV

  energy without entropy =    -1002.76256717  energy(sigma->0) =    -1002.76256717


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




--------------------------------------- Iteration     12(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4492: real time      0.4502
    SETDIJ:  cpu time      1.8542: real time      1.8594
    TRIAL :  cpu time      1.9700: real time      1.9760
    CORREC:  cpu time      2.7880: real time      2.7958
    CHARGE:  cpu time      0.1580: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.2207: real time      7.2411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5785827E-05  ( 0.2470941E-02)
 number of electron     770.9999692 magnetization       1.0000001
 augmentation part      164.1445494 magnetization      -0.0673297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.75405968
  Ewald energy   TEWEN  =     -6900.83658430
  -Hartree energ DENC   =    -62847.31599072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69267612
  PAW double counting   =     84647.00940361   -92080.38688851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.95609043
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76257296 eV

  energy without entropy =    -1002.76257296  energy(sigma->0) =    -1002.76257296


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




--------------------------------------- Iteration     12(  21)  ---------------------------------------


    POTLOK:  cpu time      0.5090: real time      0.5104
    SETDIJ:  cpu time      1.8517: real time      1.8568
    TRIAL :  cpu time      1.9702: real time      1.9760
    CORREC:  cpu time      2.7764: real time      2.7841
    CHARGE:  cpu time      0.1578: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time      7.2660: real time      7.2867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5216571E-05  ( 0.1629942E-05)
 number of electron     770.9999692 magnetization       1.0000001
 augmentation part      164.1444481 magnetization      -0.0673358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.75405968
  Ewald energy   TEWEN  =     -6900.83658430
  -Hartree energ DENC   =    -62847.31182902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69258864
  PAW double counting   =     84647.00007792   -92080.38085006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.95688262
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76257818 eV

  energy without entropy =    -1002.76257818  energy(sigma->0) =    -1002.76257818


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




--------------------------------------- Iteration     12(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4449: real time      0.4461
    SETDIJ:  cpu time      1.8590: real time      1.8641
    TRIAL :  cpu time      1.9842: real time      1.9902
    CORREC:  cpu time      2.8546: real time      2.8626
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.3024: real time      7.3234

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3082168E-05  ( 0.1979704E-05)
 number of electron     770.9999692 magnetization       1.0000001
 augmentation part      164.1444572 magnetization      -0.0673397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.75405968
  Ewald energy   TEWEN  =     -6900.83658430
  -Hartree energ DENC   =    -62847.30061320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69232526
  PAW double counting   =     84646.96889279   -92080.34373118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.97377189
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76258126 eV

  energy without entropy =    -1002.76258126  energy(sigma->0) =    -1002.76258126


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




--------------------------------------- Iteration     12(  23)  ---------------------------------------


    POTLOK:  cpu time      0.5228: real time      0.5244
    SETDIJ:  cpu time      1.9646: real time      1.9700
    TRIAL :  cpu time      2.0108: real time      2.0168
    CORREC:  cpu time      3.3469: real time      3.3565
    CHARGE:  cpu time      0.1579: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      8.0043: real time      8.0274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7490889E-06  (-0.7840706E-07)
 number of electron     770.9999692 magnetization       1.0000001
 augmentation part      164.1444651 magnetization      -0.0673398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.75405968
  Ewald energy   TEWEN  =     -6900.83658430
  -Hartree energ DENC   =    -62847.30788937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69280721
  PAW double counting   =     84646.95771200   -92080.33287953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.96664928
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76258201 eV

  energy without entropy =    -1002.76258201  energy(sigma->0) =    -1002.76258201


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




--------------------------------------- Iteration     12(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4516: real time      0.4529
    SETDIJ:  cpu time      1.8454: real time      1.8505
    TRIAL :  cpu time      1.9832: real time      1.9890
    CORREC:  cpu time      3.2974: real time      3.3067
    EDDIAG:  cpu time      0.5523: real time      0.5540
    CHARGE:  cpu time      0.1564: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time      8.2874: real time      8.3114

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6679329E-08  (-0.3420853E-07)
 number of electron     770.9999692 magnetization       1.0000001
 augmentation part      164.1444697 magnetization      -0.0673397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.75405968
  Ewald energy   TEWEN  =     -6900.83658430
  -Hartree energ DENC   =    -62847.31057684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69295834
  PAW double counting   =     84646.95639577   -92080.33171026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.96396600
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76258201 eV

  energy without entropy =    -1002.76258201  energy(sigma->0) =    -1002.76258201


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


  average scaling for gradient   0.4028


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.2908       2 -54.7838       3 -51.7574       4 -55.1547       5 -55.1360
       6 -50.6794       7 -50.6092       8 -52.0152       9 -50.2527      10-103.6685
      11-105.1395      12-103.9422      13-104.8459      14-105.3372      15-103.8933
      16-105.2129      17-106.2588      18-105.7330      19-105.4278      20-105.4423
      21-105.2535      22-104.2882      23-105.4219      24 -85.3228      25 -85.4528
      26 -86.3027      27 -85.2167      28 -85.3420      29 -85.6372      30 -85.2458
      31 -83.8223      32 -87.2026      33 -85.5418      34 -84.4277      35 -85.2482
      36 -85.4728      37 -86.2234      38-125.9878      39-122.8956      40-125.6071
      41-126.4917      42-127.7349      43-125.5135      44-125.3876      45-124.9403
      46-122.3306      47-123.3123      48-127.3054      49-125.3132      50-125.5665
      51-125.5429      52-125.3321      53-124.8881      54-124.2676      55-123.0275
      56-123.2506      57-122.5242      58-125.3640      59-126.5200      60-127.2827
      61-125.4323      62-125.4730      63-125.2790      64-124.2718      65-125.2516
      66-125.1264      67-125.1442      68-125.3664      69-122.5482      70-125.5359
      71-127.7137      72-122.4878      73-126.1871      74-123.5787      75-123.0439
      76-124.9902      77-127.5654      78-126.8266      79-126.7233      80-122.7854
      81-126.9060      82-124.2893      83-122.5246      84-125.8982      85-123.5611
      86-125.3745      87-125.7985      88-125.4764      89-125.5090      90-124.0191
      91-125.5379      92-123.6648      93-123.1067      94-126.7448      95-127.0615
      96-125.4012      97-125.3302      98-123.9690      99-124.9044     100-125.9593
     101-124.9825     102-126.8369     103-126.6821     104-127.0597     105-122.2478
     106-123.8230     107-125.5811     108-124.7130     109-123.2634
 
 
 
 E-fermi :   0.3947     XC(G=0):  -6.8033     alpha+bet : -6.2466

 Fermi energy:         0.3946845465

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1051      1.00000
      2    -141.0955      1.00000
      3    -140.7323      1.00000
      4    -137.9496      1.00000
      5    -137.6807      1.00000
      6    -136.6117      1.00000
      7    -136.5364      1.00000
      8    -136.1831      1.00000
      9    -113.5286      1.00000
     10    -107.0832      1.00000
     11    -106.5575      1.00000
     12    -106.2672      1.00000
     13    -106.2525      1.00000
     14    -106.2443      1.00000
     15    -106.1622      1.00000
     16    -106.0732      1.00000
     17    -106.0339      1.00000
     18    -105.9612      1.00000
     19    -105.6692      1.00000
     20    -105.1108      1.00000
     21    -104.7681      1.00000
     22    -104.7163      1.00000
     23    -104.4899      1.00000
     24     -95.3480      1.00000
     25     -95.3453      1.00000
     26     -95.3261      1.00000
     27     -95.3140      1.00000
     28     -95.3000      1.00000
     29     -95.2865      1.00000
     30     -94.9807      1.00000
     31     -94.9491      1.00000
     32     -94.9286      1.00000
     33     -92.2435      1.00000
     34     -92.1328      1.00000
     35     -92.1186      1.00000
     36     -91.9783      1.00000
     37     -91.8608      1.00000
     38     -91.8468      1.00000
     39     -90.8345      1.00000
     40     -90.8272      1.00000
     41     -90.8156      1.00000
     42     -90.7825      1.00000
     43     -90.7496      1.00000
     44     -90.7202      1.00000
     45     -90.4091      1.00000
     46     -90.4004      1.00000
     47     -90.3863      1.00000
     48     -69.5051      1.00000
     49     -69.4450      1.00000
     50     -69.4296      1.00000
     51     -66.8555      1.00000
     52     -66.8019      1.00000
     53     -66.7764      1.00000
     54     -66.3086      1.00000
     55     -66.2970      1.00000
     56     -66.2518      1.00000
     57     -66.0421      1.00000
     58     -66.0125      1.00000
     59     -66.0004      1.00000
     60     -65.9964      1.00000
     61     -65.9902      1.00000
     62     -65.9842      1.00000
     63     -65.9454      1.00000
     64     -65.9377      1.00000
     65     -65.9314      1.00000
     66     -65.9122      1.00000
     67     -65.9024      1.00000
     68     -65.8563      1.00000
     69     -65.8387      1.00000
     70     -65.8234      1.00000
     71     -65.8138      1.00000
     72     -65.7617      1.00000
     73     -65.7432      1.00000
     74     -65.7285      1.00000
     75     -65.7124      1.00000
     76     -65.7029      1.00000
     77     -65.6357      1.00000
     78     -65.4186      1.00000
     79     -65.4032      1.00000
     80     -65.3709      1.00000
     81     -64.8914      1.00000
     82     -64.8545      1.00000
     83     -64.7702      1.00000
     84     -64.5454      1.00000
     85     -64.4993      1.00000
     86     -64.4916      1.00000
     87     -64.4432      1.00000
     88     -64.4416      1.00000
     89     -64.3977      1.00000
     90     -64.2563      1.00000
     91     -64.2273      1.00000
     92     -64.1722      1.00000
     93     -26.5773      1.00000
     94     -25.8621      1.00000
     95     -25.7720      1.00000
     96     -25.2609      1.00000
     97     -25.0748      1.00000
     98     -25.0006      1.00000
     99     -24.9430      1.00000
    100     -24.7877      1.00000
    101     -24.7005      1.00000
    102     -24.6835      1.00000
    103     -24.4992      1.00000
    104     -24.4823      1.00000
    105     -24.3621      1.00000
    106     -24.1313      1.00000
    107     -23.9090      1.00000
    108     -23.8395      1.00000
    109     -23.7351      1.00000
    110     -23.3650      1.00000
    111     -23.1793      1.00000
    112     -23.1538      1.00000
    113     -23.1043      1.00000
    114     -23.0791      1.00000
    115     -23.0142      1.00000
    116     -22.9646      1.00000
    117     -22.9470      1.00000
    118     -22.9166      1.00000
    119     -22.7771      1.00000
    120     -22.7340      1.00000
    121     -22.6864      1.00000
    122     -22.5995      1.00000
    123     -22.4512      1.00000
    124     -22.3442      1.00000
    125     -22.2684      1.00000
    126     -22.2053      1.00000
    127     -22.1852      1.00000
    128     -22.1300      1.00000
    129     -22.0770      1.00000
    130     -22.0653      1.00000
    131     -22.0428      1.00000
    132     -22.0324      1.00000
    133     -22.0114      1.00000
    134     -21.9536      1.00000
    135     -21.9007      1.00000
    136     -21.8932      1.00000
    137     -21.8667      1.00000
    138     -21.7331      1.00000
    139     -21.7073      1.00000
    140     -21.6841      1.00000
    141     -21.5351      1.00000
    142     -21.3387      1.00000
    143     -21.1596      1.00000
    144     -20.8170      1.00000
    145     -20.7590      1.00000
    146     -20.7181      1.00000
    147     -20.6148      1.00000
    148     -20.6047      1.00000
    149     -20.3559      1.00000
    150     -20.2915      1.00000
    151     -19.8985      1.00000
    152     -19.8690      1.00000
    153     -19.8311      1.00000
    154     -19.7201      1.00000
    155     -19.4734      1.00000
    156     -19.2656      1.00000
    157     -19.2200      1.00000
    158     -19.0900      1.00000
    159     -18.9522      1.00000
    160     -18.8467      1.00000
    161     -18.7875      1.00000
    162     -18.7543      1.00000
    163     -18.5528      1.00000
    164     -18.3671      1.00000
    165     -15.0349      1.00000
    166     -14.3184      1.00000
    167     -14.0301      1.00000
    168     -13.7726      1.00000
    169     -13.3002      1.00000
    170     -12.7828      1.00000
    171     -12.7512      1.00000
    172     -12.5504      1.00000
    173     -12.3015      1.00000
    174     -12.2029      1.00000
    175     -12.0455      1.00000
    176     -11.8803      1.00000
    177     -11.5824      1.00000
    178     -11.5728      1.00000
    179     -11.4233      1.00000
    180     -11.2491      1.00000
    181     -10.9434      1.00000
    182     -10.7628      1.00000
    183     -10.6347      1.00000
    184     -10.5631      1.00000
    185     -10.4100      1.00000
    186     -10.3897      1.00000
    187     -10.2533      1.00000
    188     -10.1578      1.00000
    189     -10.0499      1.00000
    190     -10.0191      1.00000
    191      -9.9156      1.00000
    192      -9.7811      1.00000
    193      -9.7071      1.00000
    194      -9.6088      1.00000
    195      -9.4914      1.00000
    196      -9.4172      1.00000
    197      -9.3017      1.00000
    198      -9.2445      1.00000
    199      -9.2039      1.00000
    200      -9.0656      1.00000
    201      -8.9888      1.00000
    202      -8.9350      1.00000
    203      -8.9269      1.00000
    204      -8.8628      1.00000
    205      -8.8316      1.00000
    206      -8.7982      1.00000
    207      -8.7774      1.00000
    208      -8.7499      1.00000
    209      -8.6342      1.00000
    210      -8.5806      1.00000
    211      -8.5243      1.00000
    212      -8.4675      1.00000
    213      -8.4542      1.00000
    214      -8.3435      1.00000
    215      -8.2701      1.00000
    216      -8.2031      1.00000
    217      -8.0576      1.00000
    218      -8.0281      1.00000
    219      -7.9341      1.00000
    220      -7.8513      1.00000
    221      -7.7935      1.00000
    222      -7.6922      1.00000
    223      -7.6496      1.00000
    224      -7.6049      1.00000
    225      -7.5940      1.00000
    226      -7.5438      1.00000
    227      -7.4848      1.00000
    228      -7.4690      1.00000
    229      -7.4262      1.00000
    230      -7.3676      1.00000
    231      -7.3372      1.00000
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    233      -7.2719      1.00000
    234      -7.2265      1.00000
    235      -7.0707      1.00000
    236      -7.0123      1.00000
    237      -6.9278      1.00000
    238      -6.8206      1.00000
    239      -6.7932      1.00000
    240      -6.7671      1.00000
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    245      -6.4886      1.00000
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    248      -6.3545      1.00000
    249      -6.3266      1.00000
    250      -6.3132      1.00000
    251      -6.2286      1.00000
    252      -6.1785      1.00000
    253      -6.1662      1.00000
    254      -6.1383      1.00000
    255      -6.0865      1.00000
    256      -6.0764      1.00000
    257      -6.0299      1.00000
    258      -6.0081      1.00000
    259      -5.9737      1.00000
    260      -5.9510      1.00000
    261      -5.9277      1.00000
    262      -5.9127      1.00000
    263      -5.8728      1.00000
    264      -5.8530      1.00000
    265      -5.8145      1.00000
    266      -5.7955      1.00000
    267      -5.7695      1.00000
    268      -5.7516      1.00000
    269      -5.7202      1.00000
    270      -5.7129      1.00000
    271      -5.6793      1.00000
    272      -5.6408      1.00000
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    274      -5.5985      1.00000
    275      -5.5514      1.00000
    276      -5.5402      1.00000
    277      -5.5116      1.00000
    278      -5.5009      1.00000
    279      -5.4956      1.00000
    280      -5.4414      1.00000
    281      -5.4156      1.00000
    282      -5.3944      1.00000
    283      -5.3902      1.00000
    284      -5.3550      1.00000
    285      -5.3300      1.00000
    286      -5.3239      1.00000
    287      -5.3029      1.00000
    288      -5.2927      1.00000
    289      -5.2872      1.00000
    290      -5.2262      1.00000
    291      -5.2059      1.00000
    292      -5.1807      1.00000
    293      -5.1263      1.00000
    294      -5.1037      1.00000
    295      -5.0852      1.00000
    296      -5.0357      1.00000
    297      -5.0101      1.00000
    298      -4.9507      1.00000
    299      -4.9285      1.00000
    300      -4.8736      1.00000
    301      -4.8039      1.00000
    302      -4.7905      1.00000
    303      -4.7563      1.00000
    304      -4.6982      1.00000
    305      -4.6476      1.00000
    306      -4.6076      1.00000
    307      -4.5628      1.00000
    308      -4.4946      1.00000
    309      -4.4636      1.00000
    310      -4.4559      1.00000
    311      -4.4261      1.00000
    312      -4.3838      1.00000
    313      -4.3457      1.00000
    314      -4.3076      1.00000
    315      -4.2874      1.00000
    316      -4.2716      1.00000
    317      -4.2387      1.00000
    318      -4.2129      1.00000
    319      -4.1912      1.00000
    320      -4.1343      1.00000
    321      -4.0854      1.00000
    322      -4.0638      1.00000
    323      -4.0384      1.00000
    324      -4.0147      1.00000
    325      -3.9788      1.00000
    326      -3.9479      1.00000
    327      -3.9128      1.00000
    328      -3.8830      1.00000
    329      -3.8757      1.00000
    330      -3.8334      1.00000
    331      -3.8278      1.00000
    332      -3.7791      1.00000
    333      -3.7651      1.00000
    334      -3.7526      1.00000
    335      -3.7092      1.00000
    336      -3.6843      1.00000
    337      -3.6521      1.00000
    338      -3.6359      1.00000
    339      -3.6102      1.00000
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    520       9.8603      0.00000
 Fermi energy:         0.3946845465

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1051      1.00000
      2    -141.0952      1.00000
      3    -140.7324      1.00000
      4    -137.9495      1.00000
      5    -137.6807      1.00000
      6    -136.6118      1.00000
      7    -136.5364      1.00000
      8    -136.1831      1.00000
      9    -113.6024      1.00000
     10    -107.0832      1.00000
     11    -106.5575      1.00000
     12    -106.2672      1.00000
     13    -106.2524      1.00000
     14    -106.2443      1.00000
     15    -106.1622      1.00000
     16    -106.0732      1.00000
     17    -106.0339      1.00000
     18    -105.9612      1.00000
     19    -105.6692      1.00000
     20    -105.1108      1.00000
     21    -104.7681      1.00000
     22    -104.7163      1.00000
     23    -104.4899      1.00000
     24     -95.3480      1.00000
     25     -95.3454      1.00000
     26     -95.3261      1.00000
     27     -95.3143      1.00000
     28     -95.3000      1.00000
     29     -95.2867      1.00000
     30     -94.9807      1.00000
     31     -94.9491      1.00000
     32     -94.9286      1.00000
     33     -92.2436      1.00000
     34     -92.1328      1.00000
     35     -92.1186      1.00000
     36     -91.9783      1.00000
     37     -91.8608      1.00000
     38     -91.8468      1.00000
     39     -90.8345      1.00000
     40     -90.8272      1.00000
     41     -90.8156      1.00000
     42     -90.7825      1.00000
     43     -90.7496      1.00000
     44     -90.7202      1.00000
     45     -90.4091      1.00000
     46     -90.4004      1.00000
     47     -90.3863      1.00000
     48     -69.5213      1.00000
     49     -69.5117      1.00000
     50     -69.5013      1.00000
     51     -66.8556      1.00000
     52     -66.8018      1.00000
     53     -66.7764      1.00000
     54     -66.3086      1.00000
     55     -66.2970      1.00000
     56     -66.2518      1.00000
     57     -66.0421      1.00000
     58     -66.0125      1.00000
     59     -66.0004      1.00000
     60     -65.9963      1.00000
     61     -65.9902      1.00000
     62     -65.9842      1.00000
     63     -65.9454      1.00000
     64     -65.9377      1.00000
     65     -65.9314      1.00000
     66     -65.9122      1.00000
     67     -65.9024      1.00000
     68     -65.8563      1.00000
     69     -65.8387      1.00000
     70     -65.8233      1.00000
     71     -65.8138      1.00000
     72     -65.7617      1.00000
     73     -65.7432      1.00000
     74     -65.7285      1.00000
     75     -65.7124      1.00000
     76     -65.7029      1.00000
     77     -65.6357      1.00000
     78     -65.4186      1.00000
     79     -65.4032      1.00000
     80     -65.3709      1.00000
     81     -64.8914      1.00000
     82     -64.8545      1.00000
     83     -64.7702      1.00000
     84     -64.5454      1.00000
     85     -64.4993      1.00000
     86     -64.4916      1.00000
     87     -64.4432      1.00000
     88     -64.4416      1.00000
     89     -64.3977      1.00000
     90     -64.2563      1.00000
     91     -64.2273      1.00000
     92     -64.1722      1.00000
     93     -26.5726      1.00000
     94     -25.8621      1.00000
     95     -25.7674      1.00000
     96     -25.2583      1.00000
     97     -25.0728      1.00000
     98     -24.9971      1.00000
     99     -24.9422      1.00000
    100     -24.7877      1.00000
    101     -24.7002      1.00000
    102     -24.6812      1.00000
    103     -24.4991      1.00000
    104     -24.4781      1.00000
    105     -24.3587      1.00000
    106     -24.1313      1.00000
    107     -23.9008      1.00000
    108     -23.8313      1.00000
    109     -23.7255      1.00000
    110     -23.3615      1.00000
    111     -23.1785      1.00000
    112     -23.1519      1.00000
    113     -23.1040      1.00000
    114     -23.0786      1.00000
    115     -23.0121      1.00000
    116     -22.9600      1.00000
    117     -22.9463      1.00000
    118     -22.9165      1.00000
    119     -22.7745      1.00000
    120     -22.7333      1.00000
    121     -22.6855      1.00000
    122     -22.5994      1.00000
    123     -22.4488      1.00000
    124     -22.3432      1.00000
    125     -22.2683      1.00000
    126     -22.2048      1.00000
    127     -22.1846      1.00000
    128     -22.1295      1.00000
    129     -22.0769      1.00000
    130     -22.0650      1.00000
    131     -22.0424      1.00000
    132     -22.0321      1.00000
    133     -22.0109      1.00000
    134     -21.9535      1.00000
    135     -21.9007      1.00000
    136     -21.8932      1.00000
    137     -21.8664      1.00000
    138     -21.7331      1.00000
    139     -21.7073      1.00000
    140     -21.6841      1.00000
    141     -21.5200      1.00000
    142     -21.3368      1.00000
    143     -21.1588      1.00000
    144     -20.8169      1.00000
    145     -20.7589      1.00000
    146     -20.7180      1.00000
    147     -20.6148      1.00000
    148     -20.6046      1.00000
    149     -20.3558      1.00000
    150     -20.2913      1.00000
    151     -19.8984      1.00000
    152     -19.8690      1.00000
    153     -19.8310      1.00000
    154     -19.7201      1.00000
    155     -19.4734      1.00000
    156     -19.2656      1.00000
    157     -19.2198      1.00000
    158     -19.0898      1.00000
    159     -18.9521      1.00000
    160     -18.8467      1.00000
    161     -18.7875      1.00000
    162     -18.7543      1.00000
    163     -18.5528      1.00000
    164     -18.3671      1.00000
    165     -15.0313      1.00000
    166     -14.3183      1.00000
    167     -14.0275      1.00000
    168     -13.7691      1.00000
    169     -13.2982      1.00000
    170     -12.7810      1.00000
    171     -12.7510      1.00000
    172     -12.5487      1.00000
    173     -12.2989      1.00000
    174     -12.2013      1.00000
    175     -12.0453      1.00000
    176     -11.8770      1.00000
    177     -11.5776      1.00000
    178     -11.5682      1.00000
    179     -11.4222      1.00000
    180     -11.2474      1.00000
    181     -10.9380      1.00000
    182     -10.7619      1.00000
    183     -10.6332      1.00000
    184     -10.5612      1.00000
    185     -10.4087      1.00000
    186     -10.3886      1.00000
    187     -10.2525      1.00000
    188     -10.1565      1.00000
    189     -10.0483      1.00000
    190     -10.0183      1.00000
    191      -9.9145      1.00000
    192      -9.7794      1.00000
    193      -9.7058      1.00000
    194      -9.6079      1.00000
    195      -9.4905      1.00000
    196      -9.4167      1.00000
    197      -9.3005      1.00000
    198      -9.2428      1.00000
    199      -9.2032      1.00000
    200      -9.0646      1.00000
    201      -8.9877      1.00000
    202      -8.9340      1.00000
    203      -8.9259      1.00000
    204      -8.8619      1.00000
    205      -8.8301      1.00000
    206      -8.7962      1.00000
    207      -8.7757      1.00000
    208      -8.7495      1.00000
    209      -8.6332      1.00000
    210      -8.5779      1.00000
    211      -8.5233      1.00000
    212      -8.4672      1.00000
    213      -8.4531      1.00000
    214      -8.3426      1.00000
    215      -8.2685      1.00000
    216      -8.2005      1.00000
    217      -8.0535      1.00000
    218      -8.0214      1.00000
    219      -7.9331      1.00000
    220      -7.8506      1.00000
    221      -7.7921      1.00000
    222      -7.6905      1.00000
    223      -7.6379      1.00000
    224      -7.6031      1.00000
    225      -7.5882      1.00000
    226      -7.5410      1.00000
    227      -7.4818      1.00000
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    230      -7.3671      1.00000
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    239      -6.7921      1.00000
    240      -6.7631      1.00000
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    255      -6.0835      1.00000
    256      -6.0755      1.00000
    257      -6.0281      1.00000
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    259      -5.9729      1.00000
    260      -5.9503      1.00000
    261      -5.9253      1.00000
    262      -5.9112      1.00000
    263      -5.8712      1.00000
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    265      -5.8104      1.00000
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    268      -5.7479      1.00000
    269      -5.7186      1.00000
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    300      -4.8717      1.00000
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    409       6.0135      0.00000
    410       6.0367      0.00000
    411       6.0675      0.00000
    412       6.1454      0.00000
    413       6.1815      0.00000
    414       6.1957      0.00000
    415       6.2183      0.00000
    416       6.2937      0.00000
    417       6.3240      0.00000
    418       6.3664      0.00000
    419       6.4220      0.00000
    420       6.4429      0.00000
    421       6.5098      0.00000
    422       6.5313      0.00000
    423       6.5571      0.00000
    424       6.6252      0.00000
    425       6.6722      0.00000
    426       6.7136      0.00000
    427       6.7605      0.00000
    428       6.8290      0.00000
    429       6.8762      0.00000
    430       6.9053      0.00000
    431       6.9987      0.00000
    432       7.0039      0.00000
    433       7.0350      0.00000
    434       7.0638      0.00000
    435       7.0858      0.00000
    436       7.1436      0.00000
    437       7.1797      0.00000
    438       7.2352      0.00000
    439       7.2822      0.00000
    440       7.3176      0.00000
    441       7.3489      0.00000
    442       7.3602      0.00000
    443       7.3914      0.00000
    444       7.4043      0.00000
    445       7.4446      0.00000
    446       7.4892      0.00000
    447       7.5423      0.00000
    448       7.5442      0.00000
    449       7.5689      0.00000
    450       7.6136      0.00000
    451       7.6295      0.00000
    452       7.6501      0.00000
    453       7.6671      0.00000
    454       7.7233      0.00000
    455       7.7330      0.00000
    456       7.7694      0.00000
    457       7.8382      0.00000
    458       7.8451      0.00000
    459       7.8593      0.00000
    460       7.8825      0.00000
    461       7.9167      0.00000
    462       7.9246      0.00000
    463       7.9341      0.00000
    464       8.0099      0.00000
    465       8.0576      0.00000
    466       8.0927      0.00000
    467       8.1132      0.00000
    468       8.1267      0.00000
    469       8.1743      0.00000
    470       8.2124      0.00000
    471       8.2359      0.00000
    472       8.2581      0.00000
    473       8.2864      0.00000
    474       8.3310      0.00000
    475       8.3709      0.00000
    476       8.3725      0.00000
    477       8.4073      0.00000
    478       8.4316      0.00000
    479       8.4546      0.00000
    480       8.4842      0.00000
    481       8.5241      0.00000
    482       8.5430      0.00000
    483       8.5765      0.00000
    484       8.6347      0.00000
    485       8.6722      0.00000
    486       8.6781      0.00000
    487       8.6951      0.00000
    488       8.7464      0.00000
    489       8.7870      0.00000
    490       8.8210      0.00000
    491       8.8404      0.00000
    492       8.8484      0.00000
    493       8.9133      0.00000
    494       8.9661      0.00000
    495       8.9779      0.00000
    496       8.9804      0.00000
    497       9.0312      0.00000
    498       9.0595      0.00000
    499       9.1101      0.00000
    500       9.1498      0.00000
    501       9.1687      0.00000
    502       9.1938      0.00000
    503       9.2151      0.00000
    504       9.2669      0.00000
    505       9.2980      0.00000
    506       9.3370      0.00000
    507       9.3778      0.00000
    508       9.4037      0.00000
    509       9.4448      0.00000
    510       9.4858      0.00000
    511       9.5643      0.00000
    512       9.5879      0.00000
    513       9.6059      0.00000
    514       9.6311      0.00000
    515       9.6443      0.00000
    516       9.6797      0.00000
    517       9.7361      0.00000
    518       9.7790      0.00000
    519       9.8262      0.00000
    520       9.8679      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
-80.079  15.950 -16.270   0.020  -0.002   0.018   0.019  -0.003
 15.950   3.731  -6.565  -0.006   0.003  -0.003  -0.006   0.004
-16.270  -6.565  15.472   0.009  -0.005   0.005   0.001   0.002
  0.020  -0.006   0.009 -72.942   0.017   0.032 -63.602   0.014
 -0.002   0.003  -0.005   0.017 -72.943  -0.029   0.014 -63.604
  0.018  -0.003   0.005   0.032  -0.029 -72.929   0.027  -0.024
  0.019  -0.006   0.001 -63.602   0.014   0.027 -55.513   0.011
 -0.003   0.004   0.002   0.014 -63.604  -0.024   0.011 -55.515
  0.015  -0.002   0.004   0.027  -0.024 -63.593   0.022  -0.020
  0.029   0.005  -0.038   8.821   0.014   0.020   5.217   0.012
 -0.019  -0.007   0.038   0.014   8.824  -0.019   0.012   5.221
  0.008  -0.002   0.005   0.020  -0.019   8.837   0.017  -0.015
  0.035  -0.009   0.020   0.013  -0.000   0.021   0.011   0.000
  0.018  -0.006   0.010  -0.008   0.022  -0.000  -0.006   0.018
 -0.005   0.001  -0.003  -0.013  -0.008  -0.007  -0.011  -0.006
 -0.032   0.008  -0.020  -0.000   0.013  -0.007   0.000   0.011
  0.007  -0.004   0.010  -0.023   0.000   0.012  -0.020   0.000
 -0.031   0.009  -0.010  -0.007   0.001  -0.019  -0.007   0.001
 -0.019   0.004  -0.001   0.007  -0.021   0.001   0.009  -0.020
  0.004  -0.001   0.003   0.010   0.009   0.005   0.010   0.010
  0.027  -0.008   0.012   0.001  -0.010   0.011   0.001  -0.008
 -0.007   0.004  -0.004   0.019   0.002  -0.011   0.019   0.001
  0.027  -0.006   0.007   0.001  -0.002   0.018  -0.000  -0.002
  0.020   0.000   0.001  -0.010   0.021  -0.002  -0.009   0.019
 -0.003   0.002  -0.001  -0.009  -0.013  -0.002  -0.008  -0.013
 -0.023   0.007  -0.007  -0.002   0.006  -0.017  -0.002   0.005
  0.009  -0.001   0.001  -0.018  -0.003   0.009  -0.016  -0.003
 -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001   0.000
  0.001   0.000  -0.002  -0.001   0.001   0.000  -0.001   0.001
 -0.001  -0.000   0.002  -0.001  -0.001   0.000  -0.001  -0.001
 -0.000  -0.000   0.001  -0.000   0.000   0.001   0.000   0.000
 -0.000  -0.000   0.001   0.000  -0.000  -0.000   0.000  -0.000
  0.002   0.000  -0.004   0.001  -0.001  -0.000   0.001  -0.001
 -0.001  -0.000   0.004  -0.001   0.000  -0.001  -0.001   0.000
  0.001   0.000   0.000   0.001  -0.002  -0.010   0.001  -0.002
 -0.001  -0.001   0.000   0.009  -0.010  -0.006   0.008  -0.009
  0.001   0.002  -0.000   0.002  -0.002   0.002   0.002  -0.001
  0.000   0.001  -0.000   0.004   0.001  -0.006   0.003   0.001
  0.000   0.000  -0.000   0.002   0.010   0.003   0.002   0.009
 -0.003  -0.003   0.001   0.002   0.001   0.006   0.001   0.001
  0.002   0.003  -0.001   0.011  -0.001  -0.000   0.010  -0.001
 pseudopotential strength for first ion, spin component:           2
-80.026  15.953 -16.307   0.016   0.002   0.015   0.014   0.002
 15.953   3.761  -6.468  -0.004   0.001  -0.001  -0.004   0.002
-16.307  -6.468  15.988  -0.005   0.008   0.001  -0.004   0.006
  0.016  -0.004  -0.005 -72.980   0.003   0.006 -63.642   0.003
  0.002   0.001   0.008   0.003 -72.988  -0.003   0.003 -63.648
  0.015  -0.001   0.001   0.006  -0.003 -72.986   0.007  -0.005
  0.014  -0.004  -0.004 -63.642   0.003   0.007 -55.546   0.003
  0.002   0.002   0.006   0.003 -63.648  -0.005   0.003 -55.551
  0.013  -0.001   0.002   0.007  -0.005 -63.645   0.008  -0.006
  0.015   0.003   0.001   8.737  -0.005  -0.023   5.160  -0.005
 -0.006  -0.005   0.003  -0.005   8.731   0.025  -0.005   5.154
  0.003  -0.004   0.009  -0.023   0.025   8.712  -0.024   0.027
  0.006   0.012  -0.017   0.014   0.001   0.020   0.012   0.001
  0.003   0.003  -0.006  -0.007   0.018   0.001  -0.007   0.017
 -0.003  -0.002   0.003  -0.013  -0.006  -0.007  -0.012  -0.006
 -0.004  -0.013   0.018   0.001   0.011  -0.003   0.001   0.010
 -0.003   0.006  -0.009  -0.021   0.002   0.010  -0.019   0.002
  0.011  -0.005  -0.017  -0.008  -0.001  -0.016  -0.006  -0.001
  0.001  -0.001  -0.002   0.006  -0.015  -0.001   0.005  -0.013
 -0.001   0.001   0.004   0.009   0.006   0.005   0.008   0.006
 -0.014   0.006   0.020  -0.001  -0.006   0.004  -0.001  -0.005
  0.010  -0.003  -0.009   0.015  -0.001  -0.007   0.014  -0.001
 -0.031  -0.015   0.010   0.000   0.001   0.004  -0.002   0.000
 -0.006  -0.002   0.001   0.001   0.003   0.001   0.001   0.003
  0.005   0.004  -0.003  -0.002   0.001  -0.001  -0.001   0.000
  0.035   0.016  -0.011   0.001   0.000   0.001   0.000  -0.001
 -0.018  -0.007   0.005  -0.002  -0.000   0.001  -0.001  -0.001
 -0.000  -0.000   0.001   0.004  -0.001   0.010   0.003  -0.000
  0.000   0.000  -0.000  -0.007   0.007   0.001  -0.006   0.006
 -0.001  -0.000   0.002  -0.001   0.003  -0.003  -0.001   0.002
 -0.000  -0.000   0.000  -0.001  -0.002   0.006  -0.001  -0.002
 -0.000   0.000  -0.000  -0.003  -0.009  -0.002  -0.002  -0.007
  0.001   0.000  -0.002  -0.003   0.003  -0.009  -0.002   0.003
 -0.001  -0.000   0.003  -0.008  -0.001   0.003  -0.007  -0.000
  0.001   0.000  -0.000  -0.007   0.002  -0.021  -0.008   0.002
 -0.001  -0.000  -0.001   0.013  -0.013  -0.001   0.015  -0.014
  0.002   0.001   0.001   0.003  -0.007   0.006   0.003  -0.007
  0.000   0.000   0.001   0.002   0.006  -0.013   0.002   0.006
  0.000  -0.000   0.000   0.006   0.018   0.004   0.007   0.019
 -0.003  -0.002  -0.001   0.006  -0.006   0.017   0.006  -0.007
  0.003   0.002   0.001   0.017   0.002  -0.003   0.018   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.009   1.011  -0.001  -0.132   0.115   0.000   0.141  -0.123  -0.001  -0.004   0.003  -0.000  -0.053  -0.005   0.013   0.057
  0.005  -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
  0.001  -0.132   0.000   1.979  -0.016   0.003  -0.001   0.016  -0.003   0.001  -0.000  -0.000   0.038   0.017   0.001   0.006
 -0.001   0.115  -0.000  -0.016   1.994  -0.016   0.016  -0.018   0.016  -0.000   0.001  -0.000   0.005  -0.031   0.033   0.016
 -0.000   0.000   0.000   0.003  -0.016   1.983  -0.003   0.016  -0.006  -0.000  -0.000   0.001  -0.022   0.005  -0.010   0.051
 -0.001   0.141  -0.000  -0.001   0.016  -0.003   0.031  -0.017   0.002  -0.001   0.000  -0.000  -0.041  -0.018  -0.001  -0.007
  0.001  -0.123   0.000   0.016  -0.018   0.016  -0.017   0.050  -0.017   0.000  -0.001   0.000  -0.005   0.034  -0.035  -0.017
  0.000  -0.001  -0.000  -0.003   0.016  -0.006   0.002  -0.017   0.036  -0.000   0.000  -0.001   0.024  -0.006   0.011  -0.055
  0.000  -0.004   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.001   0.000  -0.000   0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001
 -0.000  -0.053  -0.000   0.038   0.005  -0.022  -0.041  -0.005   0.024   0.001   0.000  -0.000   1.996  -0.002  -0.001   0.004
  0.000  -0.005  -0.000   0.017  -0.031   0.005  -0.018   0.034  -0.006   0.000  -0.000   0.000  -0.002   2.001   0.003   0.004
  0.000   0.013   0.000   0.001   0.033  -0.010  -0.001  -0.035   0.011  -0.000   0.001  -0.000  -0.001   0.003   2.000  -0.004
  0.000   0.057   0.000   0.006   0.016   0.051  -0.007  -0.017  -0.055   0.000   0.000   0.001   0.004   0.004  -0.004   1.999
  0.000  -0.018  -0.000   0.014   0.016  -0.003  -0.014  -0.017   0.003  -0.000   0.001  -0.000  -0.003  -0.003  -0.001   0.001
  0.000  -0.002  -0.000   0.001  -0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.004   0.000   0.001   0.000
  0.000  -0.002   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.005  -0.001  -0.001
  0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.001  -0.004   0.001
  0.000   0.001  -0.000  -0.001   0.002  -0.001   0.001  -0.002   0.002  -0.000   0.000  -0.000   0.000  -0.001   0.001  -0.005
 -0.000  -0.001   0.000   0.000  -0.001   0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000   0.000   0.001   0.000   0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001  -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  -0.001   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  -0.001
 -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  -0.002  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.001  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.001   0.001
  0.000  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.002  -0.001
 -0.000  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.001  -0.001   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   0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
  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   0.001  -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  -0.001  -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  -0.001
 -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  -0.001  -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  -0.001   0.000  -0.000  -0.000
 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   0.969  -0.001  -0.130   0.115  -0.020   0.141  -0.125   0.022  -0.004   0.003  -0.001   0.073   0.027  -0.012  -0.075
 -0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000   0.001
  0.000  -0.130   0.000   0.014  -0.017  -0.002  -0.018   0.018   0.000   0.000  -0.001  -0.000   0.000   0.018   0.011   0.006
 -0.000   0.115  -0.000  -0.017   0.013   0.000   0.018  -0.018   0.002  -0.001  -0.000   0.000   0.006  -0.029   0.021  -0.011
 -0.000  -0.020   0.000  -0.002   0.000  -0.004   0.000   0.002  -0.001  -0.000   0.000  -0.001  -0.022   0.002   0.002   0.029
 -0.000   0.141  -0.000  -0.018   0.018   0.000   0.023  -0.018   0.002  -0.001   0.001  -0.000  -0.000  -0.019  -0.012  -0.006
  0.000  -0.125   0.000   0.018  -0.018   0.002  -0.018   0.023  -0.005   0.000  -0.001   0.000  -0.006   0.031  -0.022   0.012
  0.000   0.022  -0.000   0.000   0.002  -0.001   0.002  -0.005   0.007  -0.000   0.000  -0.000   0.024  -0.002  -0.003  -0.032
 -0.000  -0.004   0.000   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000   0.000
  0.000   0.003  -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  -0.001   0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.001
  0.000   0.073  -0.001   0.000   0.006  -0.022  -0.000  -0.006   0.024  -0.000   0.000  -0.001  -0.004   0.001  -0.001  -0.004
  0.000   0.027  -0.000   0.018  -0.029   0.002  -0.019   0.031  -0.002   0.001  -0.001   0.000   0.001  -0.008   0.001  -0.001
 -0.000  -0.012   0.000   0.011   0.021   0.002  -0.012  -0.022  -0.003   0.000   0.001   0.000  -0.001   0.001  -0.008   0.000
 -0.000  -0.075   0.001   0.006  -0.011   0.029  -0.006   0.012  -0.032   0.000  -0.000   0.001  -0.004  -0.001   0.000  -0.003
  0.000   0.038  -0.000   0.024   0.008  -0.013  -0.026  -0.008   0.014   0.001   0.000  -0.000   0.001  -0.000  -0.001  -0.002
  0.000  -0.003   0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.012  -0.001  -0.001   0.001
  0.000  -0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.012  -0.000   0.001
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.012  -0.001
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.001  -0.000   0.012
  0.000  -0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.001   0.000   0.002   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.002
  0.000   0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.002   0.002  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.002  -0.000
  0.000   0.000  -0.000  -0.000  -0.002  -0.001   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.002
 -0.000  -0.001   0.000  -0.000   0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002  -0.000   0.001
  0.000   0.001  -0.000  -0.002   0.000   0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   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 ----------------------------------------


    FORLOC:  cpu time      0.0080: real time      0.0080
    FORNL :  cpu time      0.3097: real time      0.3104
    STRESS:  cpu time      3.0863: real time      3.0949
    FORCOR:  cpu time      0.4111: real time      0.4122
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1016.75406  1016.75406  1016.75406
  Ewald    -136.23811 -1772.07641 -4992.86794  -975.75538  -606.50112 -2354.75254
  Hartree 22768.53692 21420.98010 18657.79535  -984.94316  -537.23970 -2308.08978
  E(xc)   -4579.31435 -4579.34002 -4578.05035    -0.51392     0.35201    -0.33043
  Local  -38034.21524-35049.86727-29076.64493  1966.71776  1139.79705  4663.68541
  n-local   443.15094   430.29454   416.47044     7.48575    -3.89084     2.99910
  augment  3752.06919  3752.39349  3755.07573    -1.27905     0.81960    -0.78094
  Kinetic 14769.27041 14780.75364 14801.57129   -11.95283     6.58284    -2.87229
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01383    -0.10787     0.10365    -0.24083    -0.08016    -0.14147
  in kB       0.00984    -0.07677     0.07376    -0.17139    -0.05705    -0.10068
  external pressure =        0.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2251.32
      direct lattice vectors                 reciprocal lattice vectors
    13.720501954  0.213961953  0.080111931     0.072242147  0.041179890 -0.000117997
    -6.675806029 11.711072611 -0.117638919    -0.001323836  0.084641361  0.000669848
     0.084585860 -0.108592493 13.888814683    -0.000427912  0.000479387  0.072006739

  length of vectors
    13.722403999 13.480706463 13.889496765     0.083154826  0.084654364  0.072009606


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.722E+03 0.272E+03 -.595E+03   0.722E+03 -.267E+03 0.591E+03   -.386E+00 -.516E+01 0.396E+01
   -.563E+02 0.266E+03 0.250E+03   0.496E+02 -.264E+03 -.248E+03   0.667E+01 -.141E+01 -.218E+01
   -.505E+02 -.257E+03 -.173E+03   0.500E+02 0.269E+03 0.175E+03   0.519E+00 -.112E+02 -.197E+01
   -.176E+03 -.275E+03 0.216E+03   0.177E+03 0.278E+03 -.215E+03   -.212E+00 -.324E+01 -.755E+00
   0.258E+03 0.183E+03 -.923E+01   -.255E+03 -.186E+03 0.441E+01   -.305E+01 0.248E+01 0.484E+01
   -.329E+02 -.263E+03 -.222E+03   0.308E+02 0.263E+03 0.224E+03   0.206E+01 0.340E+00 -.216E+01
   -.262E+03 -.154E+03 0.237E+03   0.265E+03 0.155E+03 -.239E+03   -.221E+01 -.117E+01 0.148E+01
   -.246E+02 0.372E+03 0.292E+03   0.146E+02 -.364E+03 -.283E+03   0.100E+02 -.808E+01 -.826E+01
   0.111E+02 0.314E+03 0.195E+03   -.988E+01 -.312E+03 -.194E+03   -.126E+01 -.172E+01 -.174E+01
   -.136E+03 -.141E+03 0.105E+03   0.135E+03 0.134E+03 -.108E+03   0.725E+00 0.642E+01 0.299E+01
   0.399E+02 0.243E+03 0.129E+03   -.271E+02 -.244E+03 -.130E+03   -.127E+02 0.130E+01 0.952E+00
   -.233E+03 -.825E+02 -.259E+03   0.239E+03 0.744E+02 0.256E+03   -.647E+01 0.809E+01 0.265E+01
   0.405E+01 -.268E+03 -.178E+03   -.990E+01 0.264E+03 0.178E+03   0.586E+01 0.340E+01 -.104E+00
   0.239E+03 -.235E+02 0.277E+03   -.240E+03 0.258E+02 -.268E+03   0.955E+00 -.231E+01 -.857E+01
   -.260E+03 -.134E+03 0.189E+03   0.259E+03 0.134E+03 -.196E+03   0.126E+01 0.162E+00 0.739E+01
   0.358E+02 0.263E+03 0.308E+03   -.314E+02 -.269E+03 -.309E+03   -.430E+01 0.555E+01 0.648E+00
   -.488E+02 0.115E+02 -.272E+03   0.493E+02 -.139E+02 0.277E+03   -.498E+00 0.243E+01 -.448E+01
   -.302E+03 0.137E+03 -.231E+03   0.302E+03 -.141E+03 0.223E+03   0.757E+00 0.390E+01 0.813E+01
   0.259E+03 -.320E+02 0.317E+03   -.259E+03 0.358E+02 -.305E+03   0.239E+00 -.383E+01 -.125E+02
   0.360E+03 -.142E+03 0.155E+03   -.349E+03 0.140E+03 -.162E+03   -.106E+02 0.213E+01 0.734E+01
   -.294E+02 -.288E+03 -.236E+03   0.186E+02 0.290E+03 0.239E+03   0.108E+02 -.199E+01 -.214E+01
   0.184E+03 0.163E+03 -.166E+03   -.185E+03 -.156E+03 0.170E+03   0.172E+01 -.727E+01 -.453E+01
   0.160E+02 -.307E+03 -.306E+03   -.161E+02 0.305E+03 0.294E+03   0.383E-01 0.266E+01 0.122E+02
   0.135E+03 0.526E+02 -.919E+02   -.138E+03 -.515E+02 0.972E+02   0.264E+01 -.111E+01 -.558E+01
   0.883E+02 0.103E+03 -.641E+02   -.851E+02 -.107E+03 0.608E+02   -.328E+01 0.417E+01 0.348E+01
   -.425E+02 -.152E+03 -.674E+02   0.476E+02 0.155E+03 0.636E+02   -.525E+01 -.287E+01 0.399E+01
   0.772E+02 -.131E+03 0.113E+03   -.811E+02 0.134E+03 -.110E+03   0.413E+01 -.303E+01 -.382E+01
   0.985E+02 -.882E+02 0.113E+03   -.985E+02 0.886E+02 -.119E+03   0.175E-01 -.407E+00 0.586E+01
   -.517E+02 0.272E+02 -.131E+03   0.524E+02 -.261E+02 0.137E+03   -.753E+00 -.121E+01 -.661E+01
   -.939E+02 0.137E+03 -.101E+03   0.899E+02 -.135E+03 0.961E+02   0.416E+01 -.159E+01 0.540E+01
   -.683E+02 0.893E+02 -.120E+03   0.676E+02 -.899E+02 0.119E+03   0.693E+00 0.630E+00 0.178E+01
   0.765E+02 0.101E+03 0.133E+03   -.768E+02 -.101E+03 -.128E+03   0.393E+00 -.305E+00 -.543E+01
   -.112E+03 -.624E+02 0.102E+03   0.109E+03 0.667E+02 -.999E+02   0.355E+01 -.450E+01 -.222E+01
   -.775E+02 -.912E+01 0.531E+02   0.787E+02 0.612E+01 -.525E+02   -.115E+01 0.313E+01 -.576E+00
   0.138E+03 -.140E+01 -.101E+03   -.132E+03 -.379E+01 0.995E+02   -.577E+01 0.543E+01 0.148E+01
   0.512E+02 -.749E+02 0.893E+02   -.499E+02 0.746E+02 -.957E+02   -.142E+01 0.384E+00 0.667E+01
   0.743E+02 0.975E+02 -.612E+02   -.727E+02 -.930E+02 0.631E+02   -.172E+01 -.472E+01 -.194E+01
   -.147E+03 0.223E+03 -.143E+03   0.186E+03 -.221E+03 0.144E+03   -.393E+02 -.214E+01 -.106E+01
   -.220E+03 0.221E+03 -.104E+03   0.239E+03 -.239E+03 0.101E+03   -.188E+02 0.174E+02 0.348E+01
   0.114E+03 -.130E+03 -.330E+03   -.966E+02 0.141E+03 0.357E+03   -.172E+02 -.105E+02 -.266E+02
   -.635E+02 -.243E+03 0.360E+03   0.777E+02 0.248E+03 -.386E+03   -.142E+02 -.470E+01 0.259E+02
   0.240E+03 -.195E+02 0.370E+03   -.249E+03 0.395E+02 -.396E+03   0.957E+01 -.202E+02 0.259E+02
   0.758E+01 -.883E+02 -.292E+03   0.146E+02 0.101E+03 0.316E+03   -.222E+02 -.132E+02 -.244E+02
   -.845E+02 -.114E+03 0.277E+03   0.105E+03 0.946E+02 -.295E+03   -.206E+02 0.197E+02 0.172E+02
   0.723E+02 -.179E+03 -.185E+03   -.427E+02 0.197E+03 0.189E+03   -.297E+02 -.182E+02 -.385E+01
   0.259E+03 -.227E+03 0.151E+03   -.279E+03 0.245E+03 -.152E+03   0.204E+02 -.177E+02 0.109E+01
   0.160E+03 -.168E+03 0.926E+02   -.174E+03 0.189E+03 -.881E+02   0.136E+02 -.208E+02 -.455E+01
   -.206E+03 -.979E+02 -.980E+02   0.218E+03 0.815E+02 0.106E+03   -.120E+02 0.164E+02 -.760E+01
   -.662E+02 -.128E+03 0.330E+03   0.896E+02 0.117E+03 -.352E+03   -.234E+02 0.114E+02 0.226E+02
   0.804E+02 0.761E+02 -.342E+03   -.985E+02 -.574E+02 0.364E+03   0.182E+02 -.188E+02 -.225E+02
   -.543E+02 0.132E+03 0.299E+03   0.307E+02 -.147E+03 -.318E+03   0.237E+02 0.146E+02 0.196E+02
   0.807E+02 0.139E+03 -.380E+03   -.997E+02 -.127E+03 0.411E+03   0.190E+02 -.115E+02 -.302E+02
   -.551E+02 0.104E+03 0.163E+03   0.342E+02 -.111E+03 -.170E+03   0.209E+02 0.684E+01 0.691E+01
   0.104E+03 0.125E+03 -.330E+03   -.123E+03 -.112E+03 0.351E+03   0.194E+02 -.129E+02 -.213E+02
   0.122E+03 0.161E+03 0.451E+03   -.127E+03 -.170E+03 -.477E+03   0.474E+01 0.950E+01 0.253E+02
   -.133E+03 -.843E+02 -.199E+03   0.129E+03 0.832E+02 0.219E+03   0.377E+01 0.112E+01 -.200E+02
   -.238E+02 -.138E+03 -.119E+03   0.172E+02 0.141E+03 0.127E+03   0.658E+01 -.237E+01 -.852E+01
   0.348E+03 0.109E+03 0.175E+03   -.371E+03 -.139E+03 -.182E+03   0.234E+02 0.297E+02 0.785E+01
   -.768E+02 0.498E+03 0.250E+02   0.937E+02 -.527E+03 -.171E+02   -.169E+02 0.294E+02 -.786E+01
   -.352E+03 -.219E+03 -.201E+02   0.361E+03 0.232E+03 0.392E+02   -.971E+01 -.136E+02 -.192E+02
   0.326E+03 0.899E+02 0.153E+03   -.349E+03 -.116E+03 -.155E+03   0.237E+02 0.259E+02 0.185E+01
   -.164E+03 0.264E+03 0.224E+02   0.199E+03 -.279E+03 -.204E+02   -.352E+02 0.153E+02 -.207E+01
   0.383E+03 -.142E+03 -.914E+02   -.407E+03 0.131E+03 0.116E+03   0.247E+02 0.107E+02 -.249E+02
   -.558E+02 0.384E+03 -.761E+02   0.775E+02 -.400E+03 0.946E+02   -.218E+02 0.163E+02 -.186E+02
   0.681E+02 -.418E+03 0.810E+02   -.914E+02 0.433E+03 -.105E+03   0.234E+02 -.145E+02 0.239E+02
   -.255E+03 0.138E+03 -.344E+02   0.281E+03 -.129E+03 0.159E+02   -.257E+02 -.891E+01 0.186E+02
   0.183E+03 -.357E+03 -.249E+02   -.216E+03 0.372E+03 0.157E+02   0.333E+02 -.150E+02 0.924E+01
   0.788E+02 -.363E+03 0.321E+02   -.107E+03 0.381E+03 -.467E+02   0.282E+02 -.185E+02 0.146E+02
   -.319E+03 -.323E+03 -.258E+03   0.331E+03 0.341E+03 0.275E+03   -.129E+02 -.181E+02 -.177E+02
   -.378E+03 0.221E+02 -.558E+02   0.405E+03 -.715E+00 0.487E+02   -.270E+02 -.215E+02 0.708E+01
   0.340E+03 0.242E+03 0.506E+01   -.341E+03 -.269E+03 -.845E+01   0.113E+01 0.268E+02 0.341E+01
   0.920E+02 0.196E+03 0.140E+03   -.931E+02 -.201E+03 -.150E+03   0.113E+01 0.505E+01 0.991E+01
   0.315E+02 0.199E+03 0.139E+03   -.524E+02 -.189E+03 -.134E+03   0.209E+02 -.937E+01 -.416E+01
   -.985E+02 -.275E+03 -.261E+03   0.108E+03 0.286E+03 0.271E+03   -.947E+01 -.109E+02 -.951E+01
   -.727E+02 -.312E+03 -.405E+03   0.739E+02 0.327E+03 0.425E+03   -.129E+01 -.154E+02 -.199E+02
   0.221E+03 0.170E+03 -.304E+03   -.251E+03 -.154E+03 0.324E+03   0.303E+02 -.161E+02 -.204E+02
   -.108E+03 0.192E+03 0.393E+03   0.961E+02 -.203E+03 -.424E+03   0.115E+02 0.114E+02 0.314E+02
   -.132E+03 -.283E+03 0.389E+03   0.147E+03 0.286E+03 -.418E+03   -.150E+02 -.253E+01 0.298E+02
   0.958E+02 0.322E+03 -.270E+03   -.107E+03 -.325E+03 0.302E+03   0.118E+02 0.395E+01 -.316E+02
   0.590E+02 0.379E+03 0.263E+03   -.604E+02 -.399E+03 -.274E+03   0.133E+01 0.196E+02 0.112E+02
   0.158E+03 0.882E+02 -.292E+03   -.172E+03 -.967E+02 0.325E+03   0.141E+02 0.848E+01 -.332E+02
   -.878E+02 -.701E+02 0.312E+03   0.106E+03 0.480E+02 -.336E+03   -.181E+02 0.221E+02 0.245E+02
   -.348E+03 -.915E+02 0.453E+03   0.366E+03 0.926E+02 -.478E+03   -.185E+02 -.109E+01 0.249E+02
   -.264E+01 -.204E+03 -.371E+03   0.272E+02 0.209E+03 0.401E+03   -.246E+02 -.477E+01 -.306E+02
   0.872E+02 0.308E+03 0.464E+03   -.938E+02 -.322E+03 -.488E+03   0.661E+01 0.138E+02 0.244E+02
   0.153E+03 -.458E+02 0.327E+03   -.143E+03 0.676E+02 -.344E+03   -.102E+02 -.219E+02 0.176E+02
   -.760E+02 -.576E+02 -.409E+03   0.667E+02 0.376E+02 0.432E+03   0.933E+01 0.200E+02 -.235E+02
   0.275E+03 -.908E+02 0.227E+03   -.275E+03 0.119E+03 -.232E+03   0.909E-01 -.281E+02 0.456E+01
   0.712E+02 0.530E+02 0.309E+03   -.533E+02 -.339E+02 -.324E+03   -.179E+02 -.191E+02 0.149E+02
   -.116E+03 -.293E+02 -.339E+03   0.104E+03 0.929E+01 0.359E+03   0.120E+02 0.201E+02 -.200E+02
   -.251E+03 0.112E+03 -.267E+03   0.250E+03 -.139E+03 0.280E+03   0.449E+00 0.269E+02 -.134E+02
   0.325E+03 -.349E+03 0.121E+03   -.344E+03 0.366E+03 -.130E+03   0.195E+02 -.172E+02 0.897E+01
   0.175E+03 -.381E+03 0.751E+02   -.181E+03 0.403E+03 -.783E+02   0.620E+01 -.214E+02 0.319E+01
   0.513E+02 0.147E+03 -.175E+03   -.412E+02 -.144E+03 0.172E+03   -.101E+02 -.287E+01 0.385E+01
   -.132E+03 -.538E+02 -.202E+03   0.130E+03 0.523E+02 0.198E+03   0.150E+01 0.154E+01 0.404E+01
   0.845E+02 0.148E+03 -.386E+02   -.845E+02 -.139E+03 0.121E+02   -.525E-01 -.902E+01 0.265E+02
   0.293E+03 0.201E+03 -.112E+03   -.315E+03 -.214E+03 0.909E+02   0.219E+02 0.131E+02 0.214E+02
   -.315E+03 -.279E+02 -.764E+02   0.333E+03 0.341E+02 0.514E+02   -.183E+02 -.629E+01 0.251E+02
   -.353E+03 -.326E+02 -.181E+02   0.370E+03 0.463E+02 -.106E+02   -.170E+02 -.137E+02 0.288E+02
   0.116E+03 -.353E+03 -.607E+02   -.122E+03 0.376E+03 0.357E+02   0.636E+01 -.230E+02 0.251E+02
   0.318E+03 0.524E+01 0.427E+02   -.335E+03 -.156E+02 -.149E+02   0.173E+02 0.104E+02 -.278E+02
   0.151E+02 0.166E+03 0.609E+02   -.136E+02 -.172E+03 -.323E+02   -.159E+01 0.632E+01 -.287E+02
   0.346E+03 0.730E+02 0.204E+03   -.365E+03 -.854E+02 -.202E+03   0.192E+02 0.125E+02 -.294E+01
   0.281E+03 0.386E+02 -.519E+00   -.308E+03 -.503E+02 -.287E+01   0.278E+02 0.117E+02 0.338E+01
   -.303E+03 0.357E+03 -.970E+02   0.318E+03 -.376E+03 0.105E+03   -.147E+02 0.191E+02 -.775E+01
   -.160E+03 0.490E+03 -.388E+02   0.165E+03 -.515E+03 0.444E+02   -.491E+01 0.246E+02 -.572E+01
   -.184E+03 -.192E+03 0.745E+02   0.193E+03 0.193E+03 -.487E+02   -.973E+01 -.907E+00 -.259E+02
   -.238E+03 -.234E+03 0.487E+02   0.256E+03 0.248E+03 -.284E+02   -.185E+02 -.149E+02 -.204E+02
   0.454E+02 0.518E+01 -.892E+02   -.554E+02 -.180E+02 0.923E+02   0.100E+02 0.129E+02 -.314E+01
 -----------------------------------------------------------------------------------------------
   -.650E+01 0.132E+01 0.603E+01   0.718E-12 0.934E-12 -.924E-12   0.650E+01 -.116E+01 -.605E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69539      3.93730      9.58593        -0.071827     -0.003026      0.084677
     -1.31197      5.17510      7.50777        -0.051194      0.028190     -0.039092
     12.14543      2.97522      1.36590         0.022166      0.054151     -0.038288
      3.16519      7.77902      7.76918         0.019877      0.020695      0.003878
      4.00888      3.91350      6.09696        -0.013010      0.017731      0.017855
     -1.28784     10.36650     10.58904         0.002680     -0.008178     -0.018758
      8.40261      6.70150      3.08389         0.004840     -0.015053     -0.017027
      8.38137      1.53369      3.09066         0.008879      0.023819     -0.043010
      8.56542      9.04106     12.57320         0.000744     -0.012337     -0.016074
     -3.79104     11.41083     12.39887        -0.008776      0.003574     -0.017605
      5.50721      8.84037     12.39567         0.004710     -0.026816     -0.056920
      8.52043      9.30950      1.71678        -0.002945      0.004491      0.029121
      1.61202      2.85648      1.42977         0.009850      0.085054      0.053704
     -1.40358      2.56744     12.18300        -0.026157     -0.001202      0.020188
      9.86835      4.22787      3.19458         0.032453     -0.005011     -0.041787
      5.43585      1.51451      2.87246         0.013382      0.027595      0.022972
      1.56594      5.10549     10.81832         0.012907      0.008525     -0.006155
      8.61812      1.29348      6.10907        -0.004831      0.008551      0.006822
     -1.24524     10.49047      7.50962         0.002555      0.011851     -0.002293
      5.46839      6.86641      3.17616         0.019399      0.041743     -0.021367
      1.71565     10.52111     10.81646        -0.004275      0.047034      0.013766
     -2.76359      7.82334     10.54965        -0.011669     -0.013478     -0.004588
      8.55640      6.47910      6.24052        -0.062686      0.002730      0.028565
     -1.46397      5.06758     10.65084         0.013962      0.017212      0.009613
      5.57777      1.43648      6.10779         0.028493     -0.018182     -0.012687
      5.58398      6.59318      6.33183         0.028909     -0.005099     -0.019449
     -2.85101      7.75598      7.37429         0.016531     -0.004963     -0.022003
      3.81241      4.15159      3.02244        -0.036301     -0.033053     -0.020323
      3.09983      7.75893     10.94690        -0.009161     -0.014568     -0.033531
     10.17790      4.03189      6.31431         0.008226     -0.004297      0.002927
      2.98485      0.15133      1.74665         0.033733     -0.040754      0.011419
      1.65117      5.23373      7.56392         0.031591     -0.024510      0.007488
      1.87100     10.41178      7.60062         0.019581     -0.021152     -0.019860
      1.83321      2.52658     12.22907         0.009567     -0.011409      0.022904
      5.29694      9.37353      1.56512         0.007084      0.009149     -0.008640
      4.18911     11.67680     12.10781        -0.023849     -0.007053     -0.034892
     10.79029      0.35072      1.36214        -0.002277     -0.018260      0.031707
     12.02719      1.21799      1.35928         0.003819     -0.007545      0.003430
     -1.30860      8.73599     10.43457        -0.001326     -0.001775      0.010812
     -0.08852      5.27515     11.28242         0.003674     -0.005116     -0.008461
     -1.83216      6.58713      6.93118         0.011153     -0.017138      0.010983
      2.10826      6.66066      7.15360         0.002936     -0.035786     -0.016458
      6.96949      1.69774      6.67310         0.011891     -0.011615      0.006457
      4.98609     10.43506     11.81980         0.006672      0.010736     -0.005311
      6.73397      9.76716      1.68365         0.004664     -0.003985     -0.000780
     -5.21452     10.45403     12.44621        -0.008896     -0.000908      0.003703
      8.55624      3.09849      3.28900         0.008160     -0.014605      0.002524
      5.07591      5.10825      6.35179        -0.018626     -0.007641      0.026464
      4.78802      3.13080      2.47522        -0.000238      0.006042      0.006185
      2.33281      8.97170     11.39742         0.001902      0.005315      0.018666
      0.46370     10.10749      7.13302        -0.002247      0.007343     -0.017682
      9.27062      5.04800      7.01347         0.021450     -0.017317      0.005503
      0.31622      2.41703     12.06245        -0.011395      0.022291      0.016160
      2.10774      1.35698      2.12932         0.013441     -0.010612      0.020897
      6.92496      6.53191      2.40443         0.004946     -0.004891     -0.003900
     11.19831      3.39207      2.53356         0.021656     -0.010303      0.000006
     -2.46992     10.83229     11.52825        -0.002537     -0.000694     -0.010168
     -1.95744      3.65817     10.90979         0.001715      0.003464     -0.009448
     -2.13825      3.89162      6.99465        -0.005925      0.020431      0.010733
      4.64463      7.36513      7.30650        -0.004316      0.040732      0.027807
      5.01820      0.09521      6.51444        -0.015863     -0.002050      0.012053
      4.53144      7.74960     11.40381        -0.014376      0.008728     -0.003788
      4.78972      8.38925      2.59926        -0.019271     -0.012777      0.016811
      4.29686      0.26543      2.54119        -0.020459     -0.001061     -0.013156
     -4.08417      7.60085      6.50259        -0.012032     -0.026333      0.005404
      2.33285      3.65721     11.29520         0.016186      0.029981      0.004664
      2.45730      4.09919      2.36797        -0.007293     -0.039706     -0.022170
      2.85306     11.71748     11.41251         0.016729     -0.014017     -0.008247
      8.79201      8.25626      3.03821         0.009494      0.011989      0.016449
      2.47270     11.64219      6.97103        -0.000031     -0.003663     -0.002133
      2.59933      4.22290      6.90084        -0.015749     -0.014701      0.007631
     -4.13116      8.27689     11.38956         0.004125      0.007461      0.003778
      9.59129      0.92971      2.03985        -0.018496      0.006555      0.009754
     -0.05465      3.06747      1.56758         0.010271     -0.016867      0.006986
      0.12900     10.83939     11.21136         0.000270     -0.002664      0.007894
     -2.42851      6.13006     11.04661         0.012370     -0.002374     -0.013628
      0.25605      5.00306      6.95496         0.006434      0.010964      0.015241
      2.77331      9.18764      7.11055        -0.026330      0.012789      0.011287
      4.60282      2.54911      6.71933         0.001246      0.010963      0.030992
      7.10610      8.44321     12.20720        -0.040082     -0.002019     -0.006517
      4.42689     10.70216      1.93524        -0.009723      0.004811     -0.015902
      2.50825      1.26600     11.77972         0.004924     -0.012489      0.013835
      9.50416      5.72094      2.45813         0.006654      0.003307     -0.013391
      6.93547      6.66823      6.97457         0.008952     -0.012588     -0.000817
      7.01933      1.16615      2.34603         0.004149     -0.012352     -0.030185
     -2.13974      9.04815      7.04524         0.003540     -0.004507      0.014611
      2.40912      6.49013     11.37977        -0.004230     -0.003021      0.006245
      4.31927      5.56936      2.99449         0.001208     -0.010836      0.023871
     11.65638      1.19991     11.93476         0.012679      0.000463     -0.007071
     -4.41226     10.60430      2.04716        -0.007543     -0.025713      0.000068
      9.68701      2.61594      6.53388         0.001356      0.005411     -0.008802
     11.75143      3.27344     13.78645        -0.009663     -0.005771      0.012293
     -1.43075     11.00910      9.09563         0.014901      0.009238      0.013341
     -1.19921      5.17205      9.09486        -0.001410     -0.001790      0.060062
      3.09224      7.74227      9.35862        -0.006608      0.000108      0.024394
      5.53239      1.67082      4.62819        -0.003984      0.000315     -0.020259
      4.83741      8.97058      0.17631         0.007464      0.001565      0.014837
      3.31995      0.20709      0.26772        -0.004150      0.005481     -0.023768
     10.46669      4.40923      4.89623        -0.003249      0.013658      0.001410
      5.41151      7.15268      4.95531         0.006651      0.036451      0.000620
     -3.18865      7.52742      8.81795         0.001162     -0.000211     -0.001054
      1.64694      5.08615      9.04351        -0.020200      0.007238     -0.005036
      3.56901      3.79943      4.56462         0.011294     -0.010658     -0.010242
      3.77082     11.62553     13.66791         0.000544     -0.012406     -0.003526
     -4.81446      8.48531      0.09606         0.004799     -0.013275     -0.014890
      8.61590      0.76650      4.48592         0.011276     -0.006141     -0.007875
      2.03309     10.43841      9.09484        -0.020134     -0.008620     -0.015535
      2.19905      2.92702     13.65605         0.013001     -0.010235     -0.052279
      8.18027      6.21385      4.63170         0.003457      0.011247     -0.005645
 -----------------------------------------------------------------------------------
    total drift:                               -0.003257      0.156907     -0.023240


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.76258201 eV

  energy  without entropy=    -1002.76258201  energy(sigma->0) =    -1002.76258201
 
 d Force = 0.3008369E-03[ 0.308E-03, 0.294E-03]  d Energy = 0.4011341E-03-0.100E-03
 d Force =-0.2086059E+00[-0.211E+00,-0.206E+00]  d Ewald  =-0.1511984E+00-0.574E-01


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


    POTLOK:  cpu time      2.2944: real time      2.3033


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


 stress matrix after NEB project (eV)
      0.01383     -0.23959     -0.14147
     -0.24083     -0.10787     -0.08197
     -0.14009     -0.08016      0.10365
  FORCES: max atom, RMS     0.111079    0.033199
  FORCE total and by dimension    0.346607    0.085054
  Stress total and by dimension    0.436756    0.240826


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


    WAVPRE:  cpu time      0.0180: real time      0.0184
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44647.95 KBytes
  max/ min on nodes  :       1763.59        976.22

    ORTHCH:  cpu time      0.1728: real time      0.1732
    POTLOK:  cpu time      2.3234: real time      2.3298
    EDDIAG:  cpu time      0.5698: real time      0.5715
     LOOP+:  cpu time    183.6773: real time    184.1582


--------------------------------------- Ionic step       13  -------------------------------------------




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


    TRIAL :  cpu time      2.7520: real time      2.7600
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.7593: real time      2.7673

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.4711435E-02  (-0.1738045E+00)
 number of electron     770.9999692 magnetization       1.0000001
 augmentation part      164.1444697 magnetization      -0.0673397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62848.96011291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75323474
  PAW double counting   =     84646.95490028   -92080.33015119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.74140436
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75787057 eV

  energy without entropy =    -1002.75787057  energy(sigma->0) =    -1002.75787057


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




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


    TRIAL :  cpu time      3.2125: real time      3.2216
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.2138: real time      3.2229

 eigenvalue-minimisations  :  3370
 total energy-change (2. order) :-0.3624969E-02  (-0.3624968E-02)
 number of electron     770.9999692 magnetization       1.0000001
 augmentation part      164.1444697 magnetization      -0.0673397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62848.96011291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75323474
  PAW double counting   =     84646.95490028   -92080.33015119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.74502932
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76149554 eV

  energy without entropy =    -1002.76149554  energy(sigma->0) =    -1002.76149554


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




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


    TRIAL :  cpu time      3.6697: real time      3.6801
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.6707: real time      3.6814

 eigenvalue-minimisations  :  3980
 total energy-change (2. order) :-0.3346498E-03  (-0.3346492E-03)
 number of electron     770.9999692 magnetization       1.0000001
 augmentation part      164.1444697 magnetization      -0.0673397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62848.96011291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75323474
  PAW double counting   =     84646.95490028   -92080.33015119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.74536397
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76183019 eV

  energy without entropy =    -1002.76183019  energy(sigma->0) =    -1002.76183019


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




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


    TRIAL :  cpu time      3.3899: real time      3.3998
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3908: real time      3.4012

 eigenvalue-minimisations  :  3740
 total energy-change (2. order) :-0.1403171E-04  (-0.1403181E-04)
 number of electron     770.9999692 magnetization       1.0000001
 augmentation part      164.1444697 magnetization      -0.0673397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62848.96011291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75323474
  PAW double counting   =     84646.95490028   -92080.33015119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.74537801
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76184422 eV

  energy without entropy =    -1002.76184422  energy(sigma->0) =    -1002.76184422


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




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


    TRIAL :  cpu time      3.6213: real time      3.6320
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1556: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time      3.7782: real time      3.7894

 eigenvalue-minimisations  :  3990
 total energy-change (2. order) :-0.1670880E-05  (-0.1671354E-05)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1446221 magnetization      -0.0671160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62848.96011291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75323474
  PAW double counting   =     84646.95490028   -92080.33015119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.74537968
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76184589 eV

  energy without entropy =    -1002.76184589  energy(sigma->0) =    -1002.76184589


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4587: real time      0.4599
    SETDIJ:  cpu time      1.7603: real time      1.7650
    TRIAL :  cpu time      1.9995: real time      2.0053
    CORREC:  cpu time      3.2073: real time      3.2166
    CHARGE:  cpu time      0.1561: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time      7.5829: real time      7.6048

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6881256E-03  (-0.2931789E-04)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1456019 magnetization      -0.0670822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62846.75141208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63717006
  PAW double counting   =     84650.74293648   -92084.20267509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.75421625
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76253402 eV

  energy without entropy =    -1002.76253402  energy(sigma->0) =    -1002.76253402


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4434: real time      0.4447
    SETDIJ:  cpu time      1.8622: real time      1.8673
    TRIAL :  cpu time      1.9679: real time      1.9738
    CORREC:  cpu time      3.3655: real time      3.3750
    CHARGE:  cpu time      0.1609: real time      0.1613
    --------------------------------------------
      LOOP:  cpu time      7.8008: real time      7.8235

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2730831E-04  (-0.2821019E-03)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1456112 magnetization      -0.0669957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62846.99630969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64849705
  PAW double counting   =     84650.84183171   -92084.38572898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.43651428
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76256133 eV

  energy without entropy =    -1002.76256133  energy(sigma->0) =    -1002.76256133


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5117: real time      0.5133
    SETDIJ:  cpu time      1.9137: real time      1.9189
    TRIAL :  cpu time      1.9914: real time      1.9974
    CORREC:  cpu time      3.3079: real time      3.3172
    CHARGE:  cpu time      0.1573: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time      7.8830: real time      7.9058

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1463949E-03  (-0.1352495E-03)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1478905 magnetization      -0.0670152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62848.12229822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72854913
  PAW double counting   =     84648.02384369   -92081.29036299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.66810220
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76270772 eV

  energy without entropy =    -1002.76270772  energy(sigma->0) =    -1002.76270772


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4505: real time      0.4518
    SETDIJ:  cpu time      1.8737: real time      1.8789
    TRIAL :  cpu time      1.9829: real time      1.9890
    CORREC:  cpu time      3.2872: real time      3.2969
    CHARGE:  cpu time      0.1567: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time      7.7521: real time      7.7750

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1264670E-03  (-0.4538796E-04)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1476131 magnetization      -0.0671031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62848.38707669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73717124
  PAW double counting   =     84648.50959837   -92081.97204338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.21614660
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76283419 eV

  energy without entropy =    -1002.76283419  energy(sigma->0) =    -1002.76283419


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4526: real time      0.4538
    SETDIJ:  cpu time      1.8663: real time      1.8713
    TRIAL :  cpu time      2.0187: real time      2.0249
    CORREC:  cpu time      3.2448: real time      3.2539
    CHARGE:  cpu time      0.1558: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time      7.7395: real time      7.7618

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4826435E-04  (-0.2537589E-04)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1483785 magnetization      -0.0671217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62848.09901739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72291119
  PAW double counting   =     84648.46308178   -92081.87273821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.54278269
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76288245 eV

  energy without entropy =    -1002.76288245  energy(sigma->0) =    -1002.76288245


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




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4447: real time      0.4457
    SETDIJ:  cpu time      1.8537: real time      1.8588
    TRIAL :  cpu time      1.9867: real time      1.9926
    CORREC:  cpu time      3.3335: real time      3.3431
    CHARGE:  cpu time      0.1577: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      7.7776: real time      7.7998

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2334402E-04  (-0.1885687E-04)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1478652 magnetization      -0.0671124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62848.00113537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71457434
  PAW double counting   =     84648.83386916   -92082.31509769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.56077910
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76290580 eV

  energy without entropy =    -1002.76290580  energy(sigma->0) =    -1002.76290580


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




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5017: real time      0.5032
    SETDIJ:  cpu time      1.8408: real time      1.8459
    TRIAL :  cpu time      2.0403: real time      2.0462
    CORREC:  cpu time      3.2417: real time      3.2509
    CHARGE:  cpu time      0.1565: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time      7.7821: real time      7.8046

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1439563E-04  (-0.6382277E-05)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1471206 magnetization      -0.0670923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62847.81899331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70385675
  PAW double counting   =     84649.02692344   -92082.49320420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.74716574
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76292019 eV

  energy without entropy =    -1002.76292019  energy(sigma->0) =    -1002.76292019


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




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


    POTLOK:  cpu time      0.4444: real time      0.4457
    SETDIJ:  cpu time      1.8490: real time      1.8539
    TRIAL :  cpu time      2.0274: real time      2.0335
    CORREC:  cpu time      3.2473: real time      3.2567
    CHARGE:  cpu time      0.1580: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.7271: real time      7.7495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3263107E-05  (-0.4084360E-05)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1468318 magnetization      -0.0670976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62847.74804008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69969557
  PAW double counting   =     84649.12847341   -92082.57372062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.83499460
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76292346 eV

  energy without entropy =    -1002.76292346  energy(sigma->0) =    -1002.76292346


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




--------------------------------------- Iteration     13(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4984: real time      0.4998
    SETDIJ:  cpu time      1.8274: real time      1.8325
    TRIAL :  cpu time      1.9567: real time      1.9626
    CORREC:  cpu time      3.2114: real time      3.2205
    CHARGE:  cpu time      0.1559: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      7.6509: real time      7.6733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3210895E-05  (-0.1281155E-04)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1450618 magnetization      -0.0671263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62847.77333248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70067250
  PAW double counting   =     84649.18551998   -92082.63546985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.80597968
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76292667 eV

  energy without entropy =    -1002.76292667  energy(sigma->0) =    -1002.76292667


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




--------------------------------------- Iteration     13(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4460: real time      0.4471
    SETDIJ:  cpu time      1.8692: real time      1.8743
    TRIAL :  cpu time      2.0197: real time      2.0257
    CORREC:  cpu time      3.3811: real time      3.3907
    CHARGE:  cpu time      0.1578: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      7.8752: real time      7.8974

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1442818E-04  (-0.5889726E-05)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1454965 magnetization      -0.0671350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62847.70950845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69802427
  PAW double counting   =     84649.20960641   -92082.60626469
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.92046150
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76294110 eV

  energy without entropy =    -1002.76294110  energy(sigma->0) =    -1002.76294110


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




--------------------------------------- Iteration     13(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4461: real time      0.4474
    SETDIJ:  cpu time      1.8478: real time      1.8529
    TRIAL :  cpu time      1.9821: real time      1.9881
    CORREC:  cpu time      2.7357: real time      2.7431
    CHARGE:  cpu time      0.1569: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time      7.1699: real time      7.1907

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6530361E-05  ( 0.1329042E-04)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1460118 magnetization      -0.0671448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62847.73457623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69897769
  PAW double counting   =     84649.22788429   -92082.65159366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.86930258
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76294763 eV

  energy without entropy =    -1002.76294763  energy(sigma->0) =    -1002.76294763


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




--------------------------------------- Iteration     13(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4513: real time      0.4524
    SETDIJ:  cpu time      1.8378: real time      1.8429
    TRIAL :  cpu time      1.9993: real time      2.0053
    CORREC:  cpu time      2.7625: real time      2.7703
    CHARGE:  cpu time      0.1717: real time      0.1722
    --------------------------------------------
      LOOP:  cpu time      7.2238: real time      7.2443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1521657E-04  ( 0.1646902E-04)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1462062 magnetization      -0.0671357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62847.71115265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69803339
  PAW double counting   =     84649.16756849   -92082.61050865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.87256629
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76296284 eV

  energy without entropy =    -1002.76296284  energy(sigma->0) =    -1002.76296284


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




--------------------------------------- Iteration     13(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4530: real time      0.4542
    SETDIJ:  cpu time      1.8404: real time      1.8455
    TRIAL :  cpu time      2.0682: real time      2.0742
    CORREC:  cpu time      3.2486: real time      3.2581
    CHARGE:  cpu time      0.1562: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      7.7675: real time      7.7901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2234663E-04  (-0.1814198E-04)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1463134 magnetization      -0.0671207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62847.65434541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69591844
  PAW double counting   =     84649.05392260   -92082.49424995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.92989375
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76298519 eV

  energy without entropy =    -1002.76298519  energy(sigma->0) =    -1002.76298519


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




--------------------------------------- Iteration     13(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4511: real time      0.4523
    SETDIJ:  cpu time      1.8399: real time      1.8448
    TRIAL :  cpu time      2.0051: real time      2.0110
    CORREC:  cpu time      3.2750: real time      3.2845
    CHARGE:  cpu time      0.1575: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time      7.7300: real time      7.7521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1296679E-04  (-0.1247042E-04)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1459829 magnetization      -0.0671405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62847.67552636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69734986
  PAW double counting   =     84648.99241042   -92082.45113913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.89175580
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76299816 eV

  energy without entropy =    -1002.76299816  energy(sigma->0) =    -1002.76299816


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




--------------------------------------- Iteration     13(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4492: real time      0.4505
    SETDIJ:  cpu time      1.8565: real time      1.8616
    TRIAL :  cpu time      2.0194: real time      2.0255
    CORREC:  cpu time      3.2759: real time      3.2851
    CHARGE:  cpu time      0.1563: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      7.7587: real time      7.7812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1171154E-04  (-0.1300256E-05)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1458142 magnetization      -0.0671509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62847.65965551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69687479
  PAW double counting   =     84648.96815047   -92082.40755576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.92648672
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76300987 eV

  energy without entropy =    -1002.76300987  energy(sigma->0) =    -1002.76300987


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




--------------------------------------- Iteration     13(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4538: real time      0.4552
    SETDIJ:  cpu time      1.8518: real time      1.8569
    TRIAL :  cpu time      1.9774: real time      1.9833
    CORREC:  cpu time      3.2541: real time      3.2632
    CHARGE:  cpu time      0.1680: real time      0.1684
    --------------------------------------------
      LOOP:  cpu time      7.7064: real time      7.7286

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4384056E-06  (-0.3658037E-06)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1457377 magnetization      -0.0671542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62847.66473758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69720610
  PAW double counting   =     84648.96905756   -92082.40210150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.92809775
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76301031 eV

  energy without entropy =    -1002.76301031  energy(sigma->0) =    -1002.76301031


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




--------------------------------------- Iteration     13(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4505: real time      0.4518
    SETDIJ:  cpu time      1.8460: real time      1.8511
    TRIAL :  cpu time      1.9539: real time      1.9598
    CORREC:  cpu time      3.2480: real time      3.2571
    CHARGE:  cpu time      0.1596: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      7.6594: real time      7.6814

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1444132E-06  (-0.2735810E-06)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1456675 magnetization      -0.0671568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62847.66964633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69747985
  PAW double counting   =     84648.97110498   -92082.40193080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.92568074
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76301016 eV

  energy without entropy =    -1002.76301016  energy(sigma->0) =    -1002.76301016


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




--------------------------------------- Iteration     13(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4457: real time      0.4468
    SETDIJ:  cpu time      1.8698: real time      1.8750
    TRIAL :  cpu time      2.0185: real time      2.0245
    CORREC:  cpu time      3.3390: real time      3.3484
    CHARGE:  cpu time      0.1805: real time      0.1813
    --------------------------------------------
      LOOP:  cpu time      7.8549: real time      7.8773

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1025619E-06  (-0.2759459E-06)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1456001 magnetization      -0.0671590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62847.67313070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69769479
  PAW double counting   =     84648.97114774   -92082.39961369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.92477106
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76301006 eV

  energy without entropy =    -1002.76301006  energy(sigma->0) =    -1002.76301006


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




--------------------------------------- Iteration     13(  24)  ---------------------------------------


    POTLOK:  cpu time      0.5056: real time      0.5068
    SETDIJ:  cpu time      1.8385: real time      1.8436
    TRIAL :  cpu time      1.9524: real time      1.9582
    CORREC:  cpu time      3.3255: real time      3.3350
    CHARGE:  cpu time      0.1580: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      7.7815: real time      7.8035

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4380126E-08  (-0.3052409E-06)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1455342 magnetization      -0.0671612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62847.67627299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69790066
  PAW double counting   =     84648.97010204   -92082.39619089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.92421174
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76301005 eV

  energy without entropy =    -1002.76301005  energy(sigma->0) =    -1002.76301005


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




--------------------------------------- Iteration     13(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4663: real time      0.4676
    SETDIJ:  cpu time      1.8423: real time      1.8475
    TRIAL :  cpu time      1.9643: real time      1.9702
    CORREC:  cpu time      3.2655: real time      3.2746
    CHARGE:  cpu time      0.1566: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time      7.6963: real time      7.7185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1108856E-06  (-0.3724926E-06)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1454661 magnetization      -0.0671635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62847.67943342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69811571
  PAW double counting   =     84648.96807099   -92082.39177314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.92365318
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76301017 eV

  energy without entropy =    -1002.76301017  energy(sigma->0) =    -1002.76301017


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




--------------------------------------- Iteration     13(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4593
    SETDIJ:  cpu time      1.8732: real time      1.8784
    TRIAL :  cpu time      1.9410: real time      1.9469
    CORREC:  cpu time      3.2403: real time      3.2498
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.6719: real time      7.6940

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2831075E-06  (-0.5836846E-06)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1453796 magnetization      -0.0671669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62847.68297675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69836238
  PAW double counting   =     84648.96479009   -92082.38600590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.92284313
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76301045 eV

  energy without entropy =    -1002.76301045  energy(sigma->0) =    -1002.76301045


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




--------------------------------------- Iteration     13(  27)  ---------------------------------------


    POTLOK:  cpu time      0.5142: real time      0.5155
    SETDIJ:  cpu time      1.9048: real time      1.9101
    TRIAL :  cpu time      2.0023: real time      2.0082
    CORREC:  cpu time     13.1915: real time     13.2290
    CHARGE:  cpu time      0.1573: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time     17.7710: real time     17.8221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7536291E-06  (-0.3070342E-05)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1450857 magnetization      -0.0671809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62847.68802777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69871979
  PAW double counting   =     84648.95869240   -92082.37675411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.92130437
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76301120 eV

  energy without entropy =    -1002.76301120  energy(sigma->0) =    -1002.76301120


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




--------------------------------------- Iteration     13(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4535: real time      0.4546
    SETDIJ:  cpu time      1.8688: real time      1.8740
    TRIAL :  cpu time      1.9657: real time      1.9708
    CORREC:  cpu time      2.7659: real time      2.7724
    CHARGE:  cpu time      0.1570: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time      7.2119: real time      7.2306

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4766145E-05  ( 0.3168250E-06)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1450874 magnetization      -0.0671827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62847.70766252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70014423
  PAW double counting   =     84648.92723861   -92082.33478768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.91361148
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76301597 eV

  energy without entropy =    -1002.76301597  energy(sigma->0) =    -1002.76301597


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




--------------------------------------- Iteration     13(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4466: real time      0.4477
    SETDIJ:  cpu time      1.8747: real time      1.8791
    TRIAL :  cpu time      1.9399: real time      1.9448
    CORREC:  cpu time      2.8307: real time      2.8373
    CHARGE:  cpu time      0.1760: real time      0.1764
    --------------------------------------------
      LOOP:  cpu time      7.2693: real time      7.2869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1670298E-05  ( 0.1183048E-05)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1450843 magnetization      -0.0671865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62847.70808240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70022820
  PAW double counting   =     84648.91943038   -92082.32728046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.91297623
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76301764 eV

  energy without entropy =    -1002.76301764  energy(sigma->0) =    -1002.76301764


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




--------------------------------------- Iteration     13(  30)  ---------------------------------------


    POTLOK:  cpu time      0.5250: real time      0.5262
    SETDIJ:  cpu time      2.0250: real time      2.0297
    TRIAL :  cpu time      2.0033: real time      2.0083
    CORREC:  cpu time      2.8264: real time      2.8330
    CHARGE:  cpu time      0.1567: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time      7.5373: real time      7.5558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1224325E-05  ( 0.6646574E-05)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1450390 magnetization      -0.0672004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62847.70976310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70036163
  PAW double counting   =     84648.91386273   -92082.32205547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.91108751
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76301886 eV

  energy without entropy =    -1002.76301886  energy(sigma->0) =    -1002.76301886


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




--------------------------------------- Iteration     13(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4481: real time      0.4491
    SETDIJ:  cpu time      1.8557: real time      1.8601
    TRIAL :  cpu time      1.9855: real time      1.9904
    CORREC:  cpu time      3.2788: real time      3.2868
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.7281: real time      7.7469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5379086E-05  (-0.3970013E-06)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1450281 magnetization      -0.0671992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62847.71359418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70084602
  PAW double counting   =     84648.88121157   -92082.28846417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.90868635
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76302424 eV

  energy without entropy =    -1002.76302424  energy(sigma->0) =    -1002.76302424


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




--------------------------------------- Iteration     13(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4608: real time      0.4619
    SETDIJ:  cpu time      1.8925: real time      1.8970
    TRIAL :  cpu time      1.9970: real time      2.0020
    CORREC:  cpu time      3.2521: real time      3.2600
    CHARGE:  cpu time      0.1566: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time      7.7602: real time      7.7792

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4355970E-06  (-0.6862189E-06)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1449182 magnetization      -0.0671922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62847.71387758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70087236
  PAW double counting   =     84648.88064697   -92082.28742995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.90889934
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76302468 eV

  energy without entropy =    -1002.76302468  energy(sigma->0) =    -1002.76302468


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




--------------------------------------- Iteration     13(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4497: real time      0.4507
    SETDIJ:  cpu time      1.9360: real time      1.9406
    TRIAL :  cpu time      1.9632: real time      1.9681
    CORREC:  cpu time      3.3204: real time      3.3285
    CHARGE:  cpu time      0.1641: real time      0.1645
    --------------------------------------------
      LOOP:  cpu time      7.8346: real time      7.8537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3615860E-06  (-0.1007808E-05)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1449111 magnetization      -0.0671961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62847.71861123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70123069
  PAW double counting   =     84648.87542693   -92082.27792919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.90880510
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76302504 eV

  energy without entropy =    -1002.76302504  energy(sigma->0) =    -1002.76302504


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




--------------------------------------- Iteration     13(  34)  ---------------------------------------


    POTLOK:  cpu time      0.5207: real time      0.5219
    SETDIJ:  cpu time      2.0334: real time      2.0382
    TRIAL :  cpu time      1.9809: real time      1.9858
    CORREC:  cpu time      3.3063: real time      3.3144
    CHARGE:  cpu time      0.1564: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time      7.9992: real time      8.0186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1038716E-05  (-0.4144650E-06)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1448911 magnetization      -0.0672062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62847.71838470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70123413
  PAW double counting   =     84648.87451212   -92082.27664635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.90940415
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76302608 eV

  energy without entropy =    -1002.76302608  energy(sigma->0) =    -1002.76302608


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




--------------------------------------- Iteration     13(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4511: real time      0.4521
    SETDIJ:  cpu time      1.8501: real time      1.8545
    TRIAL :  cpu time      1.9872: real time      1.9922
    CORREC:  cpu time      3.2813: real time      3.2893
    CHARGE:  cpu time      0.1569: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      7.7278: real time      7.7466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3303285E-06  (-0.6481041E-06)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1448765 magnetization      -0.0672047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62847.72069618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70139481
  PAW double counting   =     84648.87293653   -92082.27478868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.90753575
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76302641 eV

  energy without entropy =    -1002.76302641  energy(sigma->0) =    -1002.76302641


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




--------------------------------------- Iteration     13(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4877: real time      0.4888
    SETDIJ:  cpu time      1.8675: real time      1.8719
    TRIAL :  cpu time      2.0230: real time      2.0280
    CORREC:  cpu time      2.7664: real time      2.7729
    CHARGE:  cpu time      0.1705: real time      0.1709
    --------------------------------------------
      LOOP:  cpu time      7.3163: real time      7.3342

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7278286E-06  ( 0.4294084E-06)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1448510 magnetization      -0.0671982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62847.72011449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70138813
  PAW double counting   =     84648.87157318   -92082.27262583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.90891099
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76302714 eV

  energy without entropy =    -1002.76302714  energy(sigma->0) =    -1002.76302714


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




--------------------------------------- Iteration     13(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4456: real time      0.4467
    SETDIJ:  cpu time      1.8545: real time      1.8589
    TRIAL :  cpu time      1.9620: real time      1.9669
    CORREC:  cpu time      2.8455: real time      2.8522
    CHARGE:  cpu time      0.1575: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time      7.2660: real time      7.2838

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5934708E-06  ( 0.2652813E-06)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1447616 magnetization      -0.0672022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62847.72297818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70155752
  PAW double counting   =     84648.87225577   -92082.27292932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.90659638
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76302773 eV

  energy without entropy =    -1002.76302773  energy(sigma->0) =    -1002.76302773


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




--------------------------------------- Iteration     13(  38)  ---------------------------------------


    POTLOK:  cpu time      0.5088: real time      0.5100
    SETDIJ:  cpu time      1.8561: real time      1.8605
    TRIAL :  cpu time      2.0601: real time      2.0653
    CORREC:  cpu time      3.3056: real time      3.3142
    CHARGE:  cpu time      0.1564: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      7.8883: real time      7.9081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1089560E-05  (-0.5656148E-07)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1447657 magnetization      -0.0671998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62847.72259369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70166131
  PAW double counting   =     84648.86654914   -92082.26311257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.91119588
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76302882 eV

  energy without entropy =    -1002.76302882  energy(sigma->0) =    -1002.76302882


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




--------------------------------------- Iteration     13(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4453: real time      0.4466
    SETDIJ:  cpu time      1.8899: real time      1.8951
    TRIAL :  cpu time      1.9923: real time      1.9984
    CORREC:  cpu time      3.3105: real time      3.3199
    EDDIAG:  cpu time      0.5500: real time      0.5514
    CHARGE:  cpu time      0.1618: real time      0.1625
    --------------------------------------------
      LOOP:  cpu time      8.3510: real time      8.3756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3536115E-07  (-0.5581300E-07)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1447422 magnetization      -0.0672037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.80691392
  Ewald energy   TEWEN  =     -6900.51809265
  -Hartree energ DENC   =    -62847.72560777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70179290
  PAW double counting   =     84648.86975753   -92082.26732363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.90731068
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76302878 eV

  energy without entropy =    -1002.76302878  energy(sigma->0) =    -1002.76302878


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


  average scaling for gradient   0.4576


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.2895       2 -54.7818       3 -51.7576       4 -55.1532       5 -55.1344
       6 -50.6814       7 -50.6083       8 -52.0149       9 -50.2512      10-103.6686
      11-105.1383      12-103.9418      13-104.8465      14-105.3359      15-103.8924
      16-105.2124      17-106.2626      18-105.7333      19-105.4266      20-105.4453
      21-105.2532      22-104.2900      23-105.4195      24 -85.3233      25 -85.4519
      26 -86.3018      27 -85.2159      28 -85.3411      29 -85.6367      30 -85.2450
      31 -83.8234      32 -87.2024      33 -85.5417      34 -84.4300      35 -85.2489
      36 -85.4708      37 -86.2238      38-125.9909      39-122.8972      40-125.6090
      41-126.4886      42-127.7356      43-125.5128      44-125.3864      45-124.9390
      46-122.3316      47-123.3125      48-127.3055      49-125.3107      50-125.5687
      51-125.5420      52-125.3315      53-124.8885      54-124.2714      55-123.0288
      56-123.2508      57-122.5246      58-125.3653      59-126.5180      60-127.2828
      61-125.4316      62-125.4695      63-125.2813      64-124.2755      65-125.2472
      66-125.1325      67-125.1373      68-125.3603      69-122.5465      70-125.5344
      71-127.7114      72-122.4879      73-126.1867      74-123.5761      75-123.0445
      76-124.9888      77-127.5645      78-126.8258      79-126.7249      80-122.7845
      81-126.9066      82-124.2908      83-122.5234      84-125.8918      85-123.5603
      86-125.3737      87-125.7975      88-125.4829      89-125.5082      90-124.0174
      91-125.5348      92-123.6613      93-123.1057      94-126.7447      95-127.0602
      96-125.3999      97-125.3314      98-123.9711      99-124.9056     100-125.9627
     101-124.9864     102-126.8380     103-126.6820     104-127.0601     105-122.2484
     106-123.8245     107-125.5838     108-124.7186     109-123.2630
 
 
 
 E-fermi :   0.3948     XC(G=0):  -6.8034     alpha+bet : -6.2469

 Fermi energy:         0.3947630068

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1034      1.00000
      2    -141.0938      1.00000
      3    -140.7304      1.00000
      4    -137.9492      1.00000
      5    -137.6810      1.00000
      6    -136.6138      1.00000
      7    -136.5354      1.00000
      8    -136.1815      1.00000
      9    -113.5274      1.00000
     10    -107.0870      1.00000
     11    -106.5578      1.00000
     12    -106.2702      1.00000
     13    -106.2513      1.00000
     14    -106.2418      1.00000
     15    -106.1610      1.00000
     16    -106.0730      1.00000
     17    -106.0334      1.00000
     18    -105.9600      1.00000
     19    -105.6699      1.00000
     20    -105.1125      1.00000
     21    -104.7678      1.00000
     22    -104.7154      1.00000
     23    -104.4899      1.00000
     24     -95.3463      1.00000
     25     -95.3436      1.00000
     26     -95.3245      1.00000
     27     -95.3123      1.00000
     28     -95.2983      1.00000
     29     -95.2849      1.00000
     30     -94.9787      1.00000
     31     -94.9472      1.00000
     32     -94.9267      1.00000
     33     -92.2431      1.00000
     34     -92.1324      1.00000
     35     -92.1182      1.00000
     36     -91.9786      1.00000
     37     -91.8611      1.00000
     38     -91.8472      1.00000
     39     -90.8366      1.00000
     40     -90.8293      1.00000
     41     -90.8178      1.00000
     42     -90.7815      1.00000
     43     -90.7486      1.00000
     44     -90.7192      1.00000
     45     -90.4074      1.00000
     46     -90.3988      1.00000
     47     -90.3847      1.00000
     48     -69.5038      1.00000
     49     -69.4438      1.00000
     50     -69.4284      1.00000
     51     -66.8594      1.00000
     52     -66.8057      1.00000
     53     -66.7802      1.00000
     54     -66.3088      1.00000
     55     -66.2974      1.00000
     56     -66.2521      1.00000
     57     -66.0451      1.00000
     58     -66.0112      1.00000
     59     -65.9995      1.00000
     60     -65.9980      1.00000
     61     -65.9890      1.00000
     62     -65.9817      1.00000
     63     -65.9483      1.00000
     64     -65.9365      1.00000
     65     -65.9290      1.00000
     66     -65.9109      1.00000
     67     -65.9011      1.00000
     68     -65.8551      1.00000
     69     -65.8386      1.00000
     70     -65.8232      1.00000
     71     -65.8133      1.00000
     72     -65.7612      1.00000
     73     -65.7429      1.00000
     74     -65.7273      1.00000
     75     -65.7120      1.00000
     76     -65.7018      1.00000
     77     -65.6345      1.00000
     78     -65.4192      1.00000
     79     -65.4039      1.00000
     80     -65.3716      1.00000
     81     -64.8932      1.00000
     82     -64.8562      1.00000
     83     -64.7720      1.00000
     84     -64.5450      1.00000
     85     -64.4989      1.00000
     86     -64.4907      1.00000
     87     -64.4423      1.00000
     88     -64.4412      1.00000
     89     -64.3968      1.00000
     90     -64.2564      1.00000
     91     -64.2273      1.00000
     92     -64.1723      1.00000
     93     -26.5767      1.00000
     94     -25.8631      1.00000
     95     -25.7718      1.00000
     96     -25.2601      1.00000
     97     -25.0742      1.00000
     98     -25.0012      1.00000
     99     -24.9421      1.00000
    100     -24.7872      1.00000
    101     -24.6997      1.00000
    102     -24.6836      1.00000
    103     -24.4974      1.00000
    104     -24.4819      1.00000
    105     -24.3607      1.00000
    106     -24.1318      1.00000
    107     -23.9092      1.00000
    108     -23.8434      1.00000
    109     -23.7375      1.00000
    110     -23.3645      1.00000
    111     -23.1820      1.00000
    112     -23.1543      1.00000
    113     -23.1039      1.00000
    114     -23.0787      1.00000
    115     -23.0139      1.00000
    116     -22.9648      1.00000
    117     -22.9482      1.00000
    118     -22.9184      1.00000
    119     -22.7773      1.00000
    120     -22.7333      1.00000
    121     -22.6849      1.00000
    122     -22.5969      1.00000
    123     -22.4514      1.00000
    124     -22.3425      1.00000
    125     -22.2672      1.00000
    126     -22.2060      1.00000
    127     -22.1848      1.00000
    128     -22.1309      1.00000
    129     -22.0759      1.00000
    130     -22.0653      1.00000
    131     -22.0405      1.00000
    132     -22.0311      1.00000
    133     -22.0112      1.00000
    134     -21.9532      1.00000
    135     -21.8979      1.00000
    136     -21.8946      1.00000
    137     -21.8612      1.00000
    138     -21.7349      1.00000
    139     -21.7062      1.00000
    140     -21.6861      1.00000
    141     -21.5405      1.00000
    142     -21.3422      1.00000
    143     -21.1629      1.00000
    144     -20.8215      1.00000
    145     -20.7601      1.00000
    146     -20.7190      1.00000
    147     -20.6128      1.00000
    148     -20.6064      1.00000
    149     -20.3559      1.00000
    150     -20.2912      1.00000
    151     -19.8991      1.00000
    152     -19.8698      1.00000
    153     -19.8274      1.00000
    154     -19.7197      1.00000
    155     -19.4738      1.00000
    156     -19.2665      1.00000
    157     -19.2199      1.00000
    158     -19.0902      1.00000
    159     -18.9516      1.00000
    160     -18.8471      1.00000
    161     -18.7867      1.00000
    162     -18.7540      1.00000
    163     -18.5536      1.00000
    164     -18.3683      1.00000
    165     -15.0340      1.00000
    166     -14.3183      1.00000
    167     -14.0285      1.00000
    168     -13.7727      1.00000
    169     -13.2993      1.00000
    170     -12.7820      1.00000
    171     -12.7510      1.00000
    172     -12.5502      1.00000
    173     -12.3011      1.00000
    174     -12.2021      1.00000
    175     -12.0437      1.00000
    176     -11.8803      1.00000
    177     -11.5828      1.00000
    178     -11.5723      1.00000
    179     -11.4228      1.00000
    180     -11.2483      1.00000
    181     -10.9451      1.00000
    182     -10.7632      1.00000
    183     -10.6355      1.00000
    184     -10.5643      1.00000
    185     -10.4112      1.00000
    186     -10.3918      1.00000
    187     -10.2526      1.00000
    188     -10.1578      1.00000
    189     -10.0498      1.00000
    190     -10.0187      1.00000
    191      -9.9144      1.00000
    192      -9.7802      1.00000
    193      -9.7081      1.00000
    194      -9.6073      1.00000
    195      -9.4912      1.00000
    196      -9.4170      1.00000
    197      -9.3003      1.00000
    198      -9.2433      1.00000
    199      -9.2031      1.00000
    200      -9.0650      1.00000
    201      -8.9889      1.00000
    202      -8.9350      1.00000
    203      -8.9266      1.00000
    204      -8.8621      1.00000
    205      -8.8307      1.00000
    206      -8.7975      1.00000
    207      -8.7761      1.00000
    208      -8.7496      1.00000
    209      -8.6338      1.00000
    210      -8.5812      1.00000
    211      -8.5261      1.00000
    212      -8.4659      1.00000
    213      -8.4525      1.00000
    214      -8.3435      1.00000
    215      -8.2696      1.00000
    216      -8.2035      1.00000
    217      -8.0577      1.00000
    218      -8.0302      1.00000
    219      -7.9341      1.00000
    220      -7.8529      1.00000
    221      -7.7936      1.00000
    222      -7.6928      1.00000
    223      -7.6505      1.00000
    224      -7.6050      1.00000
    225      -7.5951      1.00000
    226      -7.5450      1.00000
    227      -7.4847      1.00000
    228      -7.4689      1.00000
    229      -7.4263      1.00000
    230      -7.3676      1.00000
    231      -7.3374      1.00000
    232      -7.2815      1.00000
    233      -7.2723      1.00000
    234      -7.2253      1.00000
    235      -7.0701      1.00000
    236      -7.0111      1.00000
    237      -6.9269      1.00000
    238      -6.8211      1.00000
    239      -6.7933      1.00000
    240      -6.7670      1.00000
    241      -6.6857      1.00000
    242      -6.6040      1.00000
    243      -6.5733      1.00000
    244      -6.5474      1.00000
    245      -6.4879      1.00000
    246      -6.4630      1.00000
    247      -6.4043      1.00000
    248      -6.3547      1.00000
    249      -6.3269      1.00000
    250      -6.3124      1.00000
    251      -6.2284      1.00000
    252      -6.1783      1.00000
    253      -6.1656      1.00000
    254      -6.1376      1.00000
    255      -6.0864      1.00000
    256      -6.0761      1.00000
    257      -6.0304      1.00000
    258      -6.0077      1.00000
    259      -5.9739      1.00000
    260      -5.9506      1.00000
    261      -5.9276      1.00000
    262      -5.9126      1.00000
    263      -5.8730      1.00000
    264      -5.8524      1.00000
    265      -5.8145      1.00000
    266      -5.7951      1.00000
    267      -5.7696      1.00000
    268      -5.7517      1.00000
    269      -5.7199      1.00000
    270      -5.7130      1.00000
    271      -5.6788      1.00000
    272      -5.6407      1.00000
    273      -5.6217      1.00000
    274      -5.5976      1.00000
    275      -5.5509      1.00000
    276      -5.5400      1.00000
    277      -5.5116      1.00000
    278      -5.5017      1.00000
    279      -5.4957      1.00000
    280      -5.4415      1.00000
    281      -5.4151      1.00000
    282      -5.3941      1.00000
    283      -5.3905      1.00000
    284      -5.3548      1.00000
    285      -5.3301      1.00000
    286      -5.3245      1.00000
    287      -5.3018      1.00000
    288      -5.2924      1.00000
    289      -5.2868      1.00000
    290      -5.2264      1.00000
    291      -5.2041      1.00000
    292      -5.1794      1.00000
    293      -5.1261      1.00000
    294      -5.1058      1.00000
    295      -5.0856      1.00000
    296      -5.0367      1.00000
    297      -5.0099      1.00000
    298      -4.9517      1.00000
    299      -4.9292      1.00000
    300      -4.8741      1.00000
    301      -4.8065      1.00000
    302      -4.7903      1.00000
    303      -4.7547      1.00000
    304      -4.6991      1.00000
    305      -4.6483      1.00000
    306      -4.6077      1.00000
    307      -4.5623      1.00000
    308      -4.4948      1.00000
    309      -4.4631      1.00000
    310      -4.4568      1.00000
    311      -4.4266      1.00000
    312      -4.3836      1.00000
    313      -4.3457      1.00000
    314      -4.3073      1.00000
    315      -4.2873      1.00000
    316      -4.2717      1.00000
    317      -4.2395      1.00000
    318      -4.2129      1.00000
    319      -4.1918      1.00000
    320      -4.1356      1.00000
    321      -4.0856      1.00000
    322      -4.0650      1.00000
    323      -4.0385      1.00000
    324      -4.0147      1.00000
    325      -3.9790      1.00000
    326      -3.9473      1.00000
    327      -3.9128      1.00000
    328      -3.8830      1.00000
    329      -3.8760      1.00000
    330      -3.8329      1.00000
    331      -3.8283      1.00000
    332      -3.7786      1.00000
    333      -3.7650      1.00000
    334      -3.7516      1.00000
    335      -3.7090      1.00000
    336      -3.6835      1.00000
    337      -3.6521      1.00000
    338      -3.6363      1.00000
    339      -3.6097      1.00000
    340      -3.5999      1.00000
    341      -3.5462      1.00000
    342      -3.5072      1.00000
    343      -3.4531      1.00000
    344      -3.4332      1.00000
    345      -3.3711      1.00000
    346      -3.3278      1.00000
    347      -3.2720      1.00000
    348      -3.2238      1.00000
    349      -3.1917      1.00000
    350      -3.1468      1.00000
    351      -3.1201      1.00000
    352      -3.0564      1.00000
    353      -3.0238      1.00000
    354      -2.9778      1.00000
    355      -2.8850      1.00000
    356      -2.8593      1.00000
    357      -2.8309      1.00000
    358      -2.7520      1.00000
    359      -2.7465      1.00000
    360      -2.7288      1.00000
    361      -2.6781      1.00000
    362      -2.6305      1.00000
    363      -2.5447      1.00000
    364      -2.4783      1.00000
    365      -2.4542      1.00000
    366      -2.4213      1.00000
    367      -2.3677      1.00000
    368      -2.3062      1.00000
    369      -2.2751      1.00000
    370      -2.1303      1.00000
    371      -2.0830      1.00000
    372      -1.8437      1.00000
    373      -1.7558      1.00000
    374      -1.7335      1.00000
    375      -1.6028      1.00000
    376      -1.5516      1.00000
    377      -1.4736      1.00000
    378      -1.4140      1.00000
    379      -1.2587      1.00000
    380      -0.9982      1.00000
    381      -0.3007      1.00000
    382      -0.2789      1.00000
    383      -0.2553      1.00000
    384      -0.2305      1.00000
    385      -0.2181      1.00000
    386      -0.0619      1.00000
    387       3.2296      0.00000
    388       3.9001      0.00000
    389       4.0448      0.00000
    390       4.1950      0.00000
    391       4.4292      0.00000
    392       4.6045      0.00000
    393       4.7365      0.00000
    394       4.9539      0.00000
    395       5.0036      0.00000
    396       5.0289      0.00000
    397       5.0668      0.00000
    398       5.1201      0.00000
    399       5.3056      0.00000
    400       5.3459      0.00000
    401       5.5080      0.00000
    402       5.5865      0.00000
    403       5.5998      0.00000
    404       5.6346      0.00000
    405       5.7345      0.00000
    406       5.7677      0.00000
    407       5.7930      0.00000
    408       5.8671      0.00000
    409       5.9694      0.00000
    410       6.0302      0.00000
    411       6.0549      0.00000
    412       6.0931      0.00000
    413       6.1127      0.00000
    414       6.1820      0.00000
    415       6.1992      0.00000
    416       6.2701      0.00000
    417       6.2986      0.00000
    418       6.3483      0.00000
    419       6.3816      0.00000
    420       6.4049      0.00000
    421       6.4796      0.00000
    422       6.5202      0.00000
    423       6.5458      0.00000
    424       6.6084      0.00000
    425       6.6342      0.00000
    426       6.6924      0.00000
    427       6.7494      0.00000
    428       6.8194      0.00000
    429       6.8478      0.00000
    430       6.8850      0.00000
    431       6.9852      0.00000
    432       6.9906      0.00000
    433       7.0250      0.00000
    434       7.0556      0.00000
    435       7.0797      0.00000
    436       7.1200      0.00000
    437       7.1663      0.00000
    438       7.2266      0.00000
    439       7.2717      0.00000
    440       7.3029      0.00000
    441       7.3368      0.00000
    442       7.3442      0.00000
    443       7.3874      0.00000
    444       7.4004      0.00000
    445       7.4348      0.00000
    446       7.4844      0.00000
    447       7.5272      0.00000
    448       7.5394      0.00000
    449       7.5633      0.00000
    450       7.5994      0.00000
    451       7.6176      0.00000
    452       7.6432      0.00000
    453       7.6591      0.00000
    454       7.7150      0.00000
    455       7.7239      0.00000
    456       7.7626      0.00000
    457       7.8302      0.00000
    458       7.8390      0.00000
    459       7.8511      0.00000
    460       7.8718      0.00000
    461       7.9091      0.00000
    462       7.9100      0.00000
    463       7.9291      0.00000
    464       8.0002      0.00000
    465       8.0495      0.00000
    466       8.0862      0.00000
    467       8.1016      0.00000
    468       8.1132      0.00000
    469       8.1696      0.00000
    470       8.2017      0.00000
    471       8.2296      0.00000
    472       8.2464      0.00000
    473       8.2761      0.00000
    474       8.3230      0.00000
    475       8.3568      0.00000
    476       8.3597      0.00000
    477       8.4044      0.00000
    478       8.4202      0.00000
    479       8.4465      0.00000
    480       8.4785      0.00000
    481       8.5175      0.00000
    482       8.5355      0.00000
    483       8.5676      0.00000
    484       8.6023      0.00000
    485       8.6540      0.00000
    486       8.6693      0.00000
    487       8.6908      0.00000
    488       8.7427      0.00000
    489       8.7830      0.00000
    490       8.8050      0.00000
    491       8.8349      0.00000
    492       8.8393      0.00000
    493       8.9066      0.00000
    494       8.9478      0.00000
    495       8.9629      0.00000
    496       8.9734      0.00000
    497       9.0270      0.00000
    498       9.0481      0.00000
    499       9.1041      0.00000
    500       9.1468      0.00000
    501       9.1556      0.00000
    502       9.1803      0.00000
    503       9.2071      0.00000
    504       9.2603      0.00000
    505       9.2817      0.00000
    506       9.3283      0.00000
    507       9.3657      0.00000
    508       9.3966      0.00000
    509       9.4366      0.00000
    510       9.4711      0.00000
    511       9.5440      0.00000
    512       9.5749      0.00000
    513       9.5878      0.00000
    514       9.6215      0.00000
    515       9.6410      0.00000
    516       9.6744      0.00000
    517       9.7116      0.00000
    518       9.7687      0.00000
    519       9.8009      0.00000
    520       9.8614      0.00000
 Fermi energy:         0.3947630068

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1035      1.00000
      2    -141.0936      1.00000
      3    -140.7304      1.00000
      4    -137.9492      1.00000
      5    -137.6810      1.00000
      6    -136.6139      1.00000
      7    -136.5354      1.00000
      8    -136.1815      1.00000
      9    -113.6010      1.00000
     10    -107.0870      1.00000
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--------------------------------------------------------------------------------------------------------


 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
-80.079  15.950 -16.270   0.020  -0.002   0.018   0.019  -0.003
 15.950   3.731  -6.565  -0.006   0.003  -0.003  -0.006   0.004
-16.270  -6.565  15.472   0.009  -0.005   0.005   0.001   0.002
  0.020  -0.006   0.009 -72.941   0.017   0.032 -63.602   0.014
 -0.002   0.003  -0.005   0.017 -72.943  -0.029   0.014 -63.604
  0.018  -0.003   0.005   0.032  -0.029 -72.928   0.027  -0.024
  0.019  -0.006   0.001 -63.602   0.014   0.027 -55.513   0.011
 -0.003   0.004   0.002   0.014 -63.604  -0.024   0.011 -55.515
  0.016  -0.002   0.004   0.027  -0.024 -63.592   0.022  -0.020
  0.029   0.005  -0.038   8.821   0.014   0.020   5.217   0.012
 -0.019  -0.007   0.038   0.014   8.825  -0.019   0.012   5.221
  0.008  -0.002   0.005   0.020  -0.019   8.838   0.017  -0.015
  0.035  -0.009   0.020   0.013  -0.000   0.021   0.012   0.000
  0.018  -0.006   0.010  -0.008   0.022  -0.000  -0.006   0.018
 -0.005   0.001  -0.004  -0.013  -0.008  -0.007  -0.011  -0.006
 -0.032   0.008  -0.020  -0.000   0.013  -0.007   0.000   0.011
  0.007  -0.004   0.010  -0.023   0.000   0.013  -0.019   0.000
 -0.031   0.009  -0.010  -0.007   0.001  -0.019  -0.007   0.001
 -0.019   0.004  -0.001   0.008  -0.021   0.001   0.009  -0.020
  0.004  -0.001   0.003   0.010   0.009   0.005   0.010   0.010
  0.027  -0.008   0.013   0.001  -0.010   0.011   0.001  -0.009
 -0.008   0.004  -0.004   0.019   0.002  -0.011   0.019   0.001
  0.027  -0.006   0.007   0.001  -0.002   0.018   0.000  -0.002
  0.020   0.001   0.000  -0.010   0.021  -0.002  -0.010   0.019
 -0.003   0.002  -0.001  -0.009  -0.013  -0.002  -0.008  -0.013
 -0.023   0.007  -0.008  -0.002   0.006  -0.017  -0.002   0.005
  0.009  -0.001   0.001  -0.018  -0.003   0.009  -0.016  -0.003
 -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001   0.000
  0.001   0.000  -0.002  -0.001   0.001   0.000  -0.001   0.001
 -0.001  -0.000   0.002  -0.001  -0.001   0.000  -0.001  -0.001
 -0.000  -0.000   0.001  -0.000   0.000   0.001   0.000   0.000
 -0.000  -0.000   0.001   0.000  -0.001  -0.000   0.000  -0.000
  0.002   0.000  -0.004   0.001  -0.001  -0.000   0.001  -0.001
 -0.001  -0.000   0.004  -0.001   0.000  -0.001  -0.001   0.000
  0.001   0.000   0.000   0.001  -0.002  -0.010   0.001  -0.002
 -0.001  -0.001   0.000   0.009  -0.010  -0.006   0.008  -0.009
  0.001   0.002  -0.000   0.002  -0.002   0.002   0.002  -0.001
  0.000   0.001  -0.000   0.004   0.001  -0.006   0.003   0.001
  0.000   0.000  -0.000   0.002   0.010   0.003   0.002   0.009
 -0.003  -0.003   0.001   0.002   0.001   0.006   0.001   0.001
  0.003   0.003  -0.001   0.011  -0.001  -0.000   0.010  -0.001
 pseudopotential strength for first ion, spin component:           2
-80.026  15.952 -16.307   0.016   0.002   0.015   0.014   0.002
 15.952   3.761  -6.468  -0.004   0.002  -0.001  -0.004   0.002
-16.307  -6.468  15.988  -0.005   0.008   0.001  -0.004   0.006
  0.016  -0.004  -0.005 -72.979   0.003   0.006 -63.641   0.003
  0.002   0.002   0.008   0.003 -72.987  -0.003   0.003 -63.647
  0.015  -0.001   0.001   0.006  -0.003 -72.985   0.007  -0.005
  0.014  -0.004  -0.004 -63.641   0.003   0.007 -55.545   0.003
  0.002   0.002   0.006   0.003 -63.647  -0.005   0.003 -55.550
  0.013  -0.001   0.002   0.007  -0.005 -63.644   0.008  -0.006
  0.015   0.003   0.001   8.738  -0.005  -0.023   5.160  -0.005
 -0.006  -0.005   0.003  -0.005   8.732   0.025  -0.005   5.155
  0.003  -0.004   0.009  -0.023   0.025   8.712  -0.024   0.027
  0.006   0.012  -0.017   0.014   0.001   0.020   0.013   0.001
  0.003   0.003  -0.006  -0.007   0.019   0.001  -0.007   0.017
 -0.003  -0.002   0.003  -0.013  -0.007  -0.007  -0.011  -0.006
 -0.004  -0.013   0.019   0.001   0.011  -0.003   0.001   0.010
 -0.003   0.006  -0.009  -0.021   0.002   0.009  -0.019   0.002
  0.011  -0.005  -0.017  -0.008  -0.001  -0.016  -0.006  -0.001
  0.001  -0.001  -0.002   0.006  -0.015  -0.001   0.006  -0.013
 -0.001   0.001   0.004   0.009   0.006   0.005   0.008   0.006
 -0.015   0.006   0.021  -0.001  -0.006   0.004  -0.001  -0.005
  0.010  -0.003  -0.010   0.015  -0.001  -0.007   0.014  -0.001
 -0.032  -0.015   0.010  -0.000   0.001   0.004  -0.002   0.000
 -0.006  -0.002   0.001   0.001   0.003   0.001   0.001   0.003
  0.005   0.004  -0.003  -0.002   0.000  -0.001  -0.001  -0.000
  0.036   0.016  -0.011   0.001  -0.000   0.001   0.000  -0.001
 -0.018  -0.007   0.005  -0.002  -0.000   0.001  -0.001  -0.001
 -0.000  -0.000   0.001   0.004  -0.001   0.010   0.003  -0.000
  0.000   0.000  -0.000  -0.007   0.007   0.001  -0.006   0.006
 -0.001  -0.000   0.001  -0.001   0.003  -0.003  -0.001   0.002
 -0.000  -0.000   0.000  -0.001  -0.002   0.006  -0.001  -0.002
 -0.000   0.000   0.000  -0.003  -0.009  -0.002  -0.002  -0.007
  0.001   0.000  -0.002  -0.003   0.004  -0.009  -0.002   0.003
 -0.001  -0.000   0.003  -0.008  -0.001   0.003  -0.007  -0.000
  0.001   0.001  -0.000  -0.008   0.002  -0.021  -0.008   0.002
 -0.001  -0.000  -0.001   0.013  -0.013  -0.001   0.015  -0.014
  0.001   0.001   0.001   0.003  -0.007   0.006   0.003  -0.007
  0.000   0.000   0.001   0.002   0.006  -0.013   0.002   0.006
  0.000  -0.000   0.000   0.006   0.018   0.004   0.007   0.019
 -0.003  -0.001  -0.001   0.006  -0.006   0.018   0.006  -0.007
  0.003   0.002   0.001   0.017   0.002  -0.004   0.018   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.009   1.011  -0.001  -0.132   0.116  -0.000   0.141  -0.124   0.000  -0.004   0.003  -0.000  -0.053  -0.005   0.014   0.058
  0.005  -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
  0.001  -0.132   0.000   1.979  -0.016   0.003  -0.001   0.017  -0.003   0.001  -0.001  -0.000   0.039   0.017   0.001   0.006
 -0.001   0.116  -0.000  -0.016   1.995  -0.016   0.017  -0.019   0.017  -0.001   0.001  -0.000   0.005  -0.031   0.033   0.015
 -0.000  -0.000   0.000   0.003  -0.016   1.984  -0.003   0.017  -0.007  -0.000  -0.000   0.001  -0.023   0.006  -0.010   0.051
 -0.001   0.141  -0.000  -0.001   0.017  -0.003   0.031  -0.018   0.002  -0.001   0.000  -0.000  -0.042  -0.018  -0.001  -0.007
  0.001  -0.124   0.000   0.017  -0.019   0.017  -0.018   0.051  -0.017   0.000  -0.001   0.000  -0.005   0.034  -0.035  -0.017
  0.000   0.000  -0.000  -0.003   0.017  -0.007   0.002  -0.017   0.037  -0.000   0.000  -0.001   0.024  -0.006   0.011  -0.055
  0.000  -0.004   0.000   0.001  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.001   0.000  -0.000   0.000
 -0.000   0.003  -0.000  -0.001   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001
 -0.000  -0.053  -0.000   0.039   0.005  -0.023  -0.042  -0.005   0.024   0.001   0.000  -0.000   1.996  -0.002  -0.001   0.004
  0.000  -0.005  -0.000   0.017  -0.031   0.006  -0.018   0.034  -0.006   0.000  -0.000   0.000  -0.002   2.001   0.003   0.004
  0.000   0.014   0.000   0.001   0.033  -0.010  -0.001  -0.035   0.011  -0.000   0.001  -0.000  -0.001   0.003   2.000  -0.004
  0.000   0.058   0.000   0.006   0.015   0.051  -0.007  -0.017  -0.055   0.000   0.000   0.001   0.004   0.004  -0.004   1.999
  0.000  -0.018  -0.000   0.014   0.016  -0.003  -0.014  -0.017   0.003  -0.000   0.001  -0.000  -0.003  -0.003  -0.001   0.001
  0.000  -0.002  -0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.004   0.000   0.001   0.000
  0.000  -0.002   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.005  -0.001  -0.001
  0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.001  -0.004   0.001
  0.000   0.001  -0.000  -0.001   0.002  -0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000   0.000  -0.001   0.001  -0.005
 -0.000  -0.001   0.000   0.000  -0.001   0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000   0.000   0.001   0.000   0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001  -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  -0.001   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  -0.001
 -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  -0.002  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.001  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.001   0.001
  0.000  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.002  -0.001
 -0.000  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.001  -0.001   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   0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001
  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   0.001  -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  -0.001  -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  -0.001
 -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  -0.001  -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  -0.001   0.000  -0.000  -0.000
 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   0.969  -0.001  -0.130   0.115  -0.021   0.141  -0.126   0.023  -0.004   0.004  -0.001   0.073   0.027  -0.013  -0.075
 -0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000   0.001
  0.000  -0.130   0.000   0.014  -0.017  -0.002  -0.018   0.018  -0.000   0.000  -0.001  -0.000  -0.000   0.018   0.011   0.006
 -0.000   0.115  -0.000  -0.017   0.013  -0.000   0.018  -0.018   0.002  -0.001  -0.000   0.000   0.006  -0.029   0.021  -0.011
 -0.000  -0.021   0.000  -0.002  -0.000  -0.004  -0.000   0.002  -0.001  -0.000   0.000  -0.001  -0.022   0.002   0.003   0.030
 -0.000   0.141  -0.000  -0.018   0.018  -0.000   0.023  -0.018   0.003  -0.001   0.001  -0.000   0.000  -0.019  -0.012  -0.006
  0.000  -0.126   0.000   0.018  -0.018   0.002  -0.018   0.023  -0.005   0.000  -0.001   0.000  -0.006   0.031  -0.022   0.012
  0.000   0.023  -0.000  -0.000   0.002  -0.001   0.003  -0.005   0.008  -0.000   0.000  -0.000   0.024  -0.002  -0.003  -0.032
 -0.000  -0.004   0.000   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000   0.000
  0.000   0.004  -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  -0.001   0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.001
  0.000   0.073  -0.001  -0.000   0.006  -0.022   0.000  -0.006   0.024  -0.000   0.000  -0.001  -0.004   0.001  -0.001  -0.004
  0.000   0.027  -0.000   0.018  -0.029   0.002  -0.019   0.031  -0.002   0.001  -0.001   0.000   0.001  -0.008   0.001  -0.001
 -0.000  -0.013   0.000   0.011   0.021   0.003  -0.012  -0.022  -0.003   0.000   0.001   0.000  -0.001   0.001  -0.008   0.000
 -0.000  -0.075   0.001   0.006  -0.011   0.030  -0.006   0.012  -0.032   0.000  -0.000   0.001  -0.004  -0.001   0.000  -0.003
  0.000   0.039  -0.000   0.024   0.008  -0.013  -0.026  -0.009   0.015   0.001   0.000  -0.000   0.001  -0.000  -0.001  -0.002
  0.000  -0.003   0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.012  -0.001  -0.001   0.001
  0.000  -0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.012  -0.000   0.001
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.012  -0.001
 -0.000   0.004  -0.000  -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.001  -0.001   0.012
  0.000  -0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
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 -0.000  -0.001   0.000  -0.000   0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002  -0.000   0.001
  0.000   0.001  -0.000  -0.002   0.000   0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.000
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 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   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 ----------------------------------------


    FORLOC:  cpu time      0.0043: real time      0.0043
    FORNL :  cpu time      0.3188: real time      0.3196
    STRESS:  cpu time      2.9881: real time      2.9965
    FORCOR:  cpu time      0.4135: real time      0.4146
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1016.80691  1016.80691  1016.80691
  Ewald    -137.14246 -1771.49793 -4992.22351  -980.44052  -610.39566 -2359.56323
  Hartree 22768.57853 21421.61987 18657.52695  -988.64816  -540.42536 -2311.62949
  E(xc)   -4579.31983 -4579.35022 -4578.06108    -0.51501     0.35288    -0.32984
  Local  -38033.57979-35051.12996-29076.96786  1975.10227  1146.84603  4671.97858
  n-local   443.13656   430.36268   416.58963     7.46638    -3.91294     2.95869
  augment  3752.08551  3752.39987  3755.07218    -1.28233     0.83450    -0.76896
  Kinetic 14769.38534 14780.77034 14801.53664   -11.97454     6.57283    -2.89158
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04923    -0.01844     0.27986    -0.29191    -0.12771    -0.24583
  in kB      -0.03504    -0.01312     0.19917    -0.20775    -0.09089    -0.17496
  external pressure =        0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2251.20
      direct lattice vectors                 reciprocal lattice vectors
    13.720606185  0.213825229  0.080552652     0.072242009  0.041181150 -0.000120652
    -6.675981249 11.710991314 -0.117779504    -0.001323017  0.084642399  0.000669357
     0.085043920 -0.108499040 13.888162902    -0.000430230  0.000478961  0.072010140

  length of vectors
    13.722508664 13.480723838 13.888847083     0.083155333  0.084655384  0.072013018


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.724E+03 0.272E+03 -.592E+03   0.725E+03 -.267E+03 0.588E+03   -.394E+00 -.517E+01 0.400E+01
   -.560E+02 0.266E+03 0.250E+03   0.493E+02 -.264E+03 -.248E+03   0.667E+01 -.141E+01 -.217E+01
   -.507E+02 -.257E+03 -.173E+03   0.502E+02 0.268E+03 0.175E+03   0.526E+00 -.112E+02 -.197E+01
   -.176E+03 -.275E+03 0.216E+03   0.177E+03 0.278E+03 -.215E+03   -.219E+00 -.325E+01 -.760E+00
   0.257E+03 0.183E+03 -.959E+01   -.254E+03 -.186E+03 0.477E+01   -.303E+01 0.247E+01 0.485E+01
   -.329E+02 -.263E+03 -.222E+03   0.309E+02 0.263E+03 0.224E+03   0.205E+01 0.331E+00 -.215E+01
   -.262E+03 -.154E+03 0.237E+03   0.265E+03 0.155E+03 -.239E+03   -.222E+01 -.118E+01 0.149E+01
   -.247E+02 0.372E+03 0.292E+03   0.147E+02 -.364E+03 -.283E+03   0.100E+02 -.808E+01 -.827E+01
   0.112E+02 0.314E+03 0.195E+03   -.998E+01 -.313E+03 -.194E+03   -.125E+01 -.171E+01 -.173E+01
   -.136E+03 -.140E+03 0.105E+03   0.135E+03 0.134E+03 -.108E+03   0.709E+00 0.644E+01 0.299E+01
   0.399E+02 0.243E+03 0.129E+03   -.272E+02 -.244E+03 -.130E+03   -.127E+02 0.129E+01 0.930E+00
   -.233E+03 -.825E+02 -.259E+03   0.240E+03 0.744E+02 0.257E+03   -.647E+01 0.810E+01 0.266E+01
   0.385E+01 -.268E+03 -.179E+03   -.972E+01 0.264E+03 0.179E+03   0.588E+01 0.344E+01 -.672E-01
   0.240E+03 -.231E+02 0.277E+03   -.240E+03 0.255E+02 -.268E+03   0.955E+00 -.233E+01 -.859E+01
   -.260E+03 -.134E+03 0.189E+03   0.259E+03 0.134E+03 -.196E+03   0.127E+01 0.161E+00 0.738E+01
   0.357E+02 0.264E+03 0.308E+03   -.314E+02 -.269E+03 -.309E+03   -.431E+01 0.553E+01 0.657E+00
   -.482E+02 0.110E+02 -.272E+03   0.487E+02 -.134E+02 0.277E+03   -.488E+00 0.241E+01 -.448E+01
   -.302E+03 0.137E+03 -.231E+03   0.301E+03 -.141E+03 0.223E+03   0.758E+00 0.390E+01 0.813E+01
   0.259E+03 -.318E+02 0.317E+03   -.259E+03 0.357E+02 -.305E+03   0.238E+00 -.384E+01 -.125E+02
   0.360E+03 -.142E+03 0.155E+03   -.349E+03 0.140E+03 -.163E+03   -.106E+02 0.215E+01 0.734E+01
   -.295E+02 -.289E+03 -.236E+03   0.187E+02 0.291E+03 0.239E+03   0.108E+02 -.198E+01 -.215E+01
   0.184E+03 0.164E+03 -.166E+03   -.185E+03 -.156E+03 0.170E+03   0.172E+01 -.727E+01 -.453E+01
   0.162E+02 -.307E+03 -.307E+03   -.163E+02 0.305E+03 0.294E+03   0.275E-01 0.267E+01 0.122E+02
   0.135E+03 0.525E+02 -.917E+02   -.138E+03 -.514E+02 0.971E+02   0.264E+01 -.110E+01 -.559E+01
   0.882E+02 0.103E+03 -.642E+02   -.850E+02 -.107E+03 0.609E+02   -.327E+01 0.416E+01 0.348E+01
   -.427E+02 -.152E+03 -.675E+02   0.478E+02 0.155E+03 0.637E+02   -.524E+01 -.288E+01 0.401E+01
   0.773E+02 -.131E+03 0.114E+03   -.812E+02 0.134E+03 -.110E+03   0.411E+01 -.303E+01 -.386E+01
   0.985E+02 -.881E+02 0.113E+03   -.986E+02 0.884E+02 -.119E+03   0.145E-01 -.443E+00 0.586E+01
   -.516E+02 0.271E+02 -.131E+03   0.523E+02 -.260E+02 0.137E+03   -.758E+00 -.122E+01 -.661E+01
   -.939E+02 0.137E+03 -.101E+03   0.899E+02 -.135E+03 0.963E+02   0.416E+01 -.159E+01 0.541E+01
   -.683E+02 0.894E+02 -.120E+03   0.677E+02 -.901E+02 0.119E+03   0.695E+00 0.612E+00 0.176E+01
   0.767E+02 0.101E+03 0.133E+03   -.770E+02 -.101E+03 -.128E+03   0.368E+00 -.299E+00 -.546E+01
   -.112E+03 -.624E+02 0.102E+03   0.109E+03 0.667E+02 -.999E+02   0.355E+01 -.450E+01 -.223E+01
   -.774E+02 -.918E+01 0.529E+02   0.785E+02 0.615E+01 -.523E+02   -.116E+01 0.315E+01 -.562E+00
   0.138E+03 -.136E+01 -.101E+03   -.132E+03 -.383E+01 0.994E+02   -.575E+01 0.544E+01 0.144E+01
   0.514E+02 -.749E+02 0.894E+02   -.501E+02 0.745E+02 -.958E+02   -.145E+01 0.374E+00 0.666E+01
   0.743E+02 0.976E+02 -.612E+02   -.726E+02 -.931E+02 0.631E+02   -.171E+01 -.473E+01 -.194E+01
   -.147E+03 0.223E+03 -.143E+03   0.186E+03 -.221E+03 0.144E+03   -.393E+02 -.214E+01 -.105E+01
   -.220E+03 0.221E+03 -.104E+03   0.239E+03 -.239E+03 0.101E+03   -.188E+02 0.174E+02 0.349E+01
   0.114E+03 -.130E+03 -.330E+03   -.967E+02 0.141E+03 0.357E+03   -.172E+02 -.105E+02 -.266E+02
   -.634E+02 -.243E+03 0.360E+03   0.776E+02 0.247E+03 -.386E+03   -.142E+02 -.470E+01 0.259E+02
   0.240E+03 -.193E+02 0.370E+03   -.249E+03 0.394E+02 -.396E+03   0.953E+01 -.201E+02 0.259E+02
   0.753E+01 -.885E+02 -.292E+03   0.146E+02 0.102E+03 0.316E+03   -.222E+02 -.132E+02 -.244E+02
   -.844E+02 -.114E+03 0.278E+03   0.105E+03 0.946E+02 -.295E+03   -.206E+02 0.197E+02 0.172E+02
   0.722E+02 -.179E+03 -.186E+03   -.427E+02 0.197E+03 0.189E+03   -.297E+02 -.182E+02 -.388E+01
   0.259E+03 -.227E+03 0.151E+03   -.279E+03 0.245E+03 -.152E+03   0.204E+02 -.177E+02 0.109E+01
   0.160E+03 -.168E+03 0.927E+02   -.174E+03 0.189E+03 -.882E+02   0.136E+02 -.208E+02 -.452E+01
   -.206E+03 -.981E+02 -.982E+02   0.218E+03 0.818E+02 0.106E+03   -.119E+02 0.164E+02 -.761E+01
   -.662E+02 -.128E+03 0.330E+03   0.896E+02 0.117E+03 -.352E+03   -.235E+02 0.114E+02 0.226E+02
   0.802E+02 0.761E+02 -.342E+03   -.982E+02 -.574E+02 0.364E+03   0.181E+02 -.188E+02 -.226E+02
   -.543E+02 0.132E+03 0.299E+03   0.307E+02 -.147E+03 -.319E+03   0.237E+02 0.146E+02 0.196E+02
   0.808E+02 0.139E+03 -.381E+03   -.998E+02 -.127E+03 0.411E+03   0.190E+02 -.115E+02 -.303E+02
   -.550E+02 0.104E+03 0.163E+03   0.341E+02 -.111E+03 -.169E+03   0.209E+02 0.682E+01 0.691E+01
   0.104E+03 0.125E+03 -.330E+03   -.123E+03 -.112E+03 0.352E+03   0.194E+02 -.128E+02 -.214E+02
   0.122E+03 0.160E+03 0.452E+03   -.127E+03 -.170E+03 -.477E+03   0.472E+01 0.947E+01 0.254E+02
   -.133E+03 -.846E+02 -.199E+03   0.129E+03 0.836E+02 0.219E+03   0.376E+01 0.107E+01 -.200E+02
   -.239E+02 -.138E+03 -.118E+03   0.173E+02 0.141E+03 0.127E+03   0.659E+01 -.240E+01 -.850E+01
   0.348E+03 0.109E+03 0.175E+03   -.371E+03 -.139E+03 -.182E+03   0.234E+02 0.297E+02 0.784E+01
   -.767E+02 0.498E+03 0.250E+02   0.935E+02 -.527E+03 -.171E+02   -.169E+02 0.294E+02 -.787E+01
   -.352E+03 -.219E+03 -.203E+02   0.362E+03 0.233E+03 0.395E+02   -.977E+01 -.136E+02 -.193E+02
   0.326E+03 0.898E+02 0.153E+03   -.349E+03 -.116E+03 -.155E+03   0.237E+02 0.258E+02 0.186E+01
   -.164E+03 0.264E+03 0.224E+02   0.199E+03 -.279E+03 -.204E+02   -.352E+02 0.154E+02 -.206E+01
   0.383E+03 -.142E+03 -.915E+02   -.407E+03 0.131E+03 0.116E+03   0.247E+02 0.107E+02 -.249E+02
   -.560E+02 0.384E+03 -.760E+02   0.777E+02 -.400E+03 0.945E+02   -.218E+02 0.163E+02 -.186E+02
   0.681E+02 -.418E+03 0.809E+02   -.913E+02 0.433E+03 -.105E+03   0.233E+02 -.146E+02 0.239E+02
   -.255E+03 0.138E+03 -.348E+02   0.280E+03 -.129E+03 0.163E+02   -.257E+02 -.890E+01 0.186E+02
   0.183E+03 -.356E+03 -.247E+02   -.217E+03 0.371E+03 0.155E+02   0.333E+02 -.150E+02 0.923E+01
   0.787E+02 -.363E+03 0.323E+02   -.107E+03 0.381E+03 -.469E+02   0.281E+02 -.185E+02 0.146E+02
   -.319E+03 -.323E+03 -.258E+03   0.331E+03 0.341E+03 0.275E+03   -.129E+02 -.181E+02 -.177E+02
   -.378E+03 0.219E+02 -.558E+02   0.405E+03 -.525E+00 0.488E+02   -.270E+02 -.215E+02 0.707E+01
   0.339E+03 0.242E+03 0.508E+01   -.341E+03 -.269E+03 -.845E+01   0.113E+01 0.269E+02 0.338E+01
   0.918E+02 0.196E+03 0.141E+03   -.929E+02 -.201E+03 -.150E+03   0.113E+01 0.504E+01 0.990E+01
   0.318E+02 0.198E+03 0.139E+03   -.526E+02 -.189E+03 -.134E+03   0.209E+02 -.936E+01 -.413E+01
   -.983E+02 -.275E+03 -.261E+03   0.108E+03 0.286E+03 0.271E+03   -.947E+01 -.109E+02 -.950E+01
   -.727E+02 -.312E+03 -.406E+03   0.740E+02 0.327E+03 0.426E+03   -.129E+01 -.154E+02 -.199E+02
   0.221E+03 0.170E+03 -.304E+03   -.252E+03 -.154E+03 0.324E+03   0.303E+02 -.161E+02 -.204E+02
   -.108E+03 0.191E+03 0.393E+03   0.963E+02 -.203E+03 -.424E+03   0.115E+02 0.114E+02 0.314E+02
   -.131E+03 -.283E+03 0.389E+03   0.146E+03 0.286E+03 -.418E+03   -.150E+02 -.252E+01 0.299E+02
   0.952E+02 0.321E+03 -.271E+03   -.107E+03 -.325E+03 0.302E+03   0.117E+02 0.392E+01 -.316E+02
   0.592E+02 0.379E+03 0.264E+03   -.605E+02 -.399E+03 -.275E+03   0.133E+01 0.196E+02 0.112E+02
   0.158E+03 0.882E+02 -.292E+03   -.172E+03 -.967E+02 0.325E+03   0.142E+02 0.848E+01 -.332E+02
   -.876E+02 -.695E+02 0.312E+03   0.106E+03 0.475E+02 -.336E+03   -.181E+02 0.221E+02 0.245E+02
   -.348E+03 -.915E+02 0.453E+03   0.366E+03 0.925E+02 -.478E+03   -.184E+02 -.109E+01 0.249E+02
   -.281E+01 -.204E+03 -.371E+03   0.274E+02 0.208E+03 0.401E+03   -.246E+02 -.476E+01 -.306E+02
   0.872E+02 0.308E+03 0.464E+03   -.938E+02 -.322E+03 -.488E+03   0.661E+01 0.138E+02 0.243E+02
   0.153E+03 -.458E+02 0.327E+03   -.143E+03 0.676E+02 -.344E+03   -.102E+02 -.219E+02 0.176E+02
   -.758E+02 -.578E+02 -.409E+03   0.665E+02 0.379E+02 0.432E+03   0.930E+01 0.200E+02 -.235E+02
   0.275E+03 -.908E+02 0.227E+03   -.275E+03 0.119E+03 -.231E+03   0.930E-01 -.281E+02 0.456E+01
   0.711E+02 0.529E+02 0.309E+03   -.533E+02 -.338E+02 -.324E+03   -.179E+02 -.191E+02 0.149E+02
   -.116E+03 -.291E+02 -.339E+03   0.104E+03 0.909E+01 0.359E+03   0.120E+02 0.201E+02 -.200E+02
   -.251E+03 0.112E+03 -.267E+03   0.250E+03 -.139E+03 0.280E+03   0.452E+00 0.269E+02 -.134E+02
   0.325E+03 -.349E+03 0.121E+03   -.344E+03 0.366E+03 -.130E+03   0.195E+02 -.172E+02 0.897E+01
   0.175E+03 -.381E+03 0.751E+02   -.181E+03 0.403E+03 -.782E+02   0.620E+01 -.214E+02 0.319E+01
   0.514E+02 0.147E+03 -.175E+03   -.414E+02 -.144E+03 0.172E+03   -.101E+02 -.289E+01 0.385E+01
   -.132E+03 -.539E+02 -.202E+03   0.130E+03 0.524E+02 0.198E+03   0.153E+01 0.155E+01 0.404E+01
   0.845E+02 0.148E+03 -.386E+02   -.844E+02 -.139E+03 0.121E+02   -.631E-01 -.902E+01 0.265E+02
   0.293E+03 0.201E+03 -.113E+03   -.315E+03 -.214E+03 0.912E+02   0.219E+02 0.131E+02 0.214E+02
   -.315E+03 -.278E+02 -.766E+02   0.333E+03 0.341E+02 0.516E+02   -.183E+02 -.627E+01 0.251E+02
   -.353E+03 -.328E+02 -.182E+02   0.370E+03 0.464E+02 -.105E+02   -.170E+02 -.137E+02 0.288E+02
   0.115E+03 -.354E+03 -.608E+02   -.122E+03 0.377E+03 0.357E+02   0.631E+01 -.230E+02 0.251E+02
   0.318E+03 0.541E+01 0.427E+02   -.335E+03 -.158E+02 -.149E+02   0.173E+02 0.104E+02 -.278E+02
   0.155E+02 0.166E+03 0.609E+02   -.139E+02 -.172E+03 -.323E+02   -.160E+01 0.631E+01 -.287E+02
   0.346E+03 0.733E+02 0.204E+03   -.365E+03 -.858E+02 -.202E+03   0.192E+02 0.126E+02 -.293E+01
   0.281E+03 0.387E+02 -.424E+00   -.308E+03 -.503E+02 -.296E+01   0.279E+02 0.117E+02 0.338E+01
   -.303E+03 0.357E+03 -.970E+02   0.318E+03 -.376E+03 0.105E+03   -.147E+02 0.191E+02 -.774E+01
   -.160E+03 0.490E+03 -.388E+02   0.165E+03 -.515E+03 0.445E+02   -.490E+01 0.246E+02 -.571E+01
   -.183E+03 -.192E+03 0.746E+02   0.193E+03 0.193E+03 -.487E+02   -.971E+01 -.917E+00 -.259E+02
   -.238E+03 -.234E+03 0.487E+02   0.256E+03 0.249E+03 -.285E+02   -.185E+02 -.149E+02 -.204E+02
   0.455E+02 0.525E+01 -.893E+02   -.555E+02 -.181E+02 0.924E+02   0.100E+02 0.129E+02 -.316E+01
 -----------------------------------------------------------------------------------------------
   -.667E+01 0.170E+01 0.607E+01   0.178E-11 0.174E-12 0.810E-12   0.668E+01 -.150E+01 -.607E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.69078      3.93709      9.58975        -0.057110     -0.005118      0.093497
     -1.31136      5.17507      7.50748        -0.063481      0.032900     -0.044542
     12.14559      2.97461      1.36647         0.037670      0.074937     -0.057400
      3.16556      7.77896      7.76873         0.017556      0.021099      0.009654
      4.00909      3.91330      6.09676        -0.020230      0.020028      0.024749
     -1.28752     10.36653     10.58871        -0.004402     -0.003782     -0.019499
      8.40259      6.70126      3.08414         0.011609     -0.013761     -0.016290
      8.38187      1.53378      3.09050         0.010149      0.023216     -0.053038
      8.56554      9.04082     12.57263         0.003116     -0.015210     -0.013585
     -3.79108     11.41056     12.39829        -0.014188      0.009044     -0.022343
      5.50768      8.84044     12.39561         0.006006     -0.035852     -0.079741
      8.52053      9.30916      1.71666        -0.006542      0.008145      0.038709
      1.61250      2.85520      1.42920         0.008427      0.138848      0.092863
     -1.40285      2.56764     12.18229        -0.034874     -0.008750      0.027172
      9.86864      4.22785      3.19488         0.033498     -0.002368     -0.050028
      5.43604      1.51417      2.87241         0.017817      0.040533      0.028563
      1.56630      5.10533     10.81804         0.016051      0.017084     -0.008649
      8.61805      1.29313      6.10863         0.001634      0.010606      0.017272
     -1.24505     10.49074      7.50895         0.003933      0.008519      0.002346
      5.46865      6.86579      3.17653         0.021037      0.060651     -0.025605
      1.71543     10.52077     10.81583         0.002758      0.068821      0.023073
     -2.76331      7.82334     10.54896        -0.012579     -0.017057      0.003099
      8.55710      6.47865      6.24053        -0.082029      0.015016      0.034247
     -1.46353      5.06750     10.65059         0.004339      0.027798      0.005756
      5.57791      1.43667      6.10790         0.035073     -0.028015     -0.018829
      5.58382      6.59372      6.33180         0.055782     -0.013354      0.007247
     -2.85079      7.75610      7.37429         0.005252     -0.009627     -0.063610
      3.81296      4.15177      3.02283        -0.060967     -0.075000     -0.034277
      3.09978      7.75931     10.94651         0.004927     -0.026479     -0.035062
     10.17821      4.03199      6.31417         0.007710     -0.013069      0.015305
      2.98532      0.15131      1.74654         0.023955     -0.063046      0.004693
      1.65163      5.23343      7.56347         0.023796     -0.028522     -0.009381
      1.87096     10.41165      7.60032         0.019086     -0.021362     -0.038936
      1.83399      2.52682     12.22891        -0.005802     -0.017171      0.023740
      5.29687      9.37300      1.56536         0.020742      0.021507     -0.027351
      4.18980     11.67670     12.10733        -0.049113     -0.014058     -0.048739
     10.79068      0.35033      1.36221        -0.009179     -0.022940      0.031697
     12.02723      1.21791      1.35947         0.009705     -0.012141      0.004488
     -1.30822      8.73600     10.43400        -0.002902     -0.000449      0.012255
     -0.08814      5.27528     11.28197         0.007682     -0.006613     -0.007146
     -1.83196      6.58717      6.93090         0.010796     -0.018436      0.012932
      2.10949      6.66001      7.15293         0.000851     -0.037801     -0.019846
      6.96967      1.69742      6.67330         0.014303     -0.012164      0.005108
      4.98662     10.43494     11.81924         0.009045      0.007701     -0.004354
      6.73393      9.76707      1.68421        -0.002055     -0.008321     -0.004436
     -5.21448     10.45377     12.44541        -0.011624      0.004217      0.004010
      8.55668      3.09854      3.28864         0.008496     -0.015809      0.004350
      5.07453      5.10914      6.35187        -0.014680     -0.004799      0.026000
      4.78869      3.13078      2.47534        -0.008844      0.014509      0.010791
      2.33320      8.97225     11.39703        -0.000051     -0.001044      0.020932
      0.46373     10.10778      7.13202         0.000522      0.007046     -0.015674
      9.27055      5.04772      7.01361         0.027854     -0.021622      0.004696
      0.31688      2.41779     12.06219        -0.007973      0.023889      0.018019
      2.10817      1.35636      2.12964         0.007616      0.000295      0.021255
      6.92513      6.53211      2.40444        -0.000003     -0.007804     -0.004639
     11.19901      3.39242      2.53397         0.016356     -0.011441      0.006296
     -2.47022     10.83267     11.52740         0.011152     -0.008217     -0.020477
     -1.95711      3.65824     10.90955         0.001670      0.002331     -0.014651
     -2.13799      3.89170      6.99424        -0.009461      0.022671      0.009149
      4.64553      7.36622      7.30697        -0.007151      0.041380      0.023297
      5.01809      0.09541      6.51433        -0.017719      0.000512      0.010713
      4.53154      7.74958     11.40315        -0.013752      0.015920     -0.000773
      4.78956      8.38906      2.59912        -0.022194     -0.035397      0.030328
      4.29725      0.26546      2.54059        -0.012511     -0.004453     -0.008674
     -4.08415      7.60116      6.50187         0.005350     -0.028144      0.021335
      2.33352      3.65715     11.29496         0.021468      0.039631      0.000395
      2.45747      4.09942      2.36846        -0.001591     -0.055090     -0.030173
      2.85360     11.71754     11.41148         0.024943     -0.022185     -0.002647
      8.79209      8.25598      3.03831         0.009618      0.013887      0.014859
      2.47310     11.64200      6.97083        -0.002526     -0.003916     -0.003114
      2.59931      4.22184      6.90090        -0.015799     -0.014356      0.005098
     -4.13096      8.27706     11.38885         0.011967      0.003939     -0.003503
      9.59161      0.92939      2.03947        -0.025500      0.010507      0.017956
     -0.05415      3.06718      1.56717         0.000332     -0.024062      0.004417
      0.12906     10.83964     11.21171        -0.002391     -0.006437      0.004899
     -2.42826      6.12994     11.04664         0.016974     -0.002913     -0.019495
      0.25612      5.00302      6.95428         0.026525      0.013565      0.019131
      2.77301      9.18722      7.10997        -0.029504      0.019713      0.012994
      4.60368      2.54940      6.71913        -0.003244      0.014251      0.038153
      7.10653      8.44270     12.20643        -0.048728     -0.001454     -0.006692
      4.42693     10.70172      1.93538        -0.010838      0.008256     -0.019136
      2.50793      1.26613     11.77931         0.014327     -0.028293      0.012505
      9.50402      5.72074      2.45825         0.007909      0.001389     -0.013710
      6.93555      6.66814      6.97482         0.002869     -0.017435     -0.012848
      7.01967      1.16672      2.34614         0.002328     -0.016902     -0.033481
     -2.13980      9.04830      7.04509         0.006316     -0.001561      0.015684
      2.40932      6.49035     11.37964        -0.009939     -0.004608      0.003163
      4.31977      5.56904      2.99512         0.006455      0.005439      0.026747
     11.65714      1.19970     11.93440         0.022112      0.013731     -0.007044
     -4.41209     10.60419      2.04704        -0.005814     -0.028806     -0.003679
      9.68726      2.61594      6.53333        -0.001462      0.002263     -0.011636
     11.75193      3.27344     13.78608        -0.006205     -0.011397      0.025074
     -1.43011     11.00919      9.09515         0.016794      0.006586      0.016793
     -1.19883      5.17226      9.09447        -0.001994     -0.003646      0.068809
      3.09185      7.74231      9.35810        -0.008726      0.001052      0.030769
      5.53272      1.67074      4.62826        -0.004190     -0.000616     -0.024937
      4.83748      8.97040      0.17605         0.008404      0.003922      0.038597
      3.31993      0.20681      0.26743        -0.003543      0.008676     -0.015561
     10.46684      4.40953      4.89624        -0.000769      0.016523     -0.001068
      5.41211      7.15274      4.95533         0.001266      0.043475     -0.011395
     -3.18814      7.52725      8.81748        -0.006125     -0.003353      0.018052
      1.64727      5.08615      9.04288        -0.024097      0.006216      0.012597
      3.56888      3.79852      4.56477         0.015398     -0.006827     -0.017406
      3.77118     11.62544     13.66731         0.003025     -0.015368     -0.006405
     -4.81519      8.48504      0.09564         0.007919     -0.016013     -0.014740
      8.61610      0.76649      4.48556         0.012563     -0.009600     -0.006135
      2.03247     10.43822      9.09433        -0.019476     -0.010837     -0.008765
      2.20004      2.92668     13.65587         0.018972     -0.007388     -0.062580
      8.18028      6.21351      4.63196         0.002065      0.010011     -0.012602
 -----------------------------------------------------------------------------------
    total drift:                                0.015336      0.195168      0.002405


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.76302878 eV

  energy  without entropy=    -1002.76302878  energy(sigma->0) =    -1002.76302878
 
 d Force = 0.3891538E-03[ 0.162E-03, 0.616E-03]  d Energy = 0.4467704E-03-0.576E-04
 d Force =-0.4331560E+00[-0.444E+00,-0.423E+00]  d Ewald  =-0.3184917E+00-0.115E+00


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


    POTLOK:  cpu time      2.2831: real time      2.2895


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


 stress matrix after NEB project (eV)
     -0.04923     -0.29067     -0.24583
     -0.29191     -0.01844     -0.12952
     -0.24445     -0.12771      0.27986
  FORCES: max atom, RMS     0.167252    0.043548
  FORCE total and by dimension    0.454656    0.138848
  Stress total and by dimension    0.635658    0.291913


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


    WAVPRE:  cpu time      0.0189: real time      0.0192
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44647.65 KBytes
  max/ min on nodes  :       1764.42        976.22

    ORTHCH:  cpu time      0.1711: real time      0.1715
    POTLOK:  cpu time      2.3279: real time      2.3342
    EDDIAG:  cpu time      0.5558: real time      0.5576
     LOOP+:  cpu time    299.0308: real time    299.8603


--------------------------------------- Ionic step       14  -------------------------------------------




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


    TRIAL :  cpu time      2.7775: real time      2.7853
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7848: real time      2.7926

 eigenvalue-minimisations  :  2730
 total energy-change (2. order) : 0.3713590E-02  (-0.1944565E+00)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1447422 magnetization      -0.0672037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.97766819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72849474
  PAW double counting   =     84648.86865939   -92082.26511515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.12533583
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75931523 eV

  energy without entropy =    -1002.75931523  energy(sigma->0) =    -1002.75931523


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




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


    TRIAL :  cpu time      3.2594: real time      3.2688
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2603: real time      3.2701

 eigenvalue-minimisations  :  3500
 total energy-change (2. order) :-0.4030790E-02  (-0.4030792E-02)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1447422 magnetization      -0.0672037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.97766819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72849474
  PAW double counting   =     84648.86865939   -92082.26511515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.12936662
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76334602 eV

  energy without entropy =    -1002.76334602  energy(sigma->0) =    -1002.76334602


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




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


    TRIAL :  cpu time      3.6719: real time      3.6823
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.6730: real time      3.6837

 eigenvalue-minimisations  :  3960
 total energy-change (2. order) :-0.2869651E-03  (-0.2869631E-03)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1447422 magnetization      -0.0672037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.97766819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72849474
  PAW double counting   =     84648.86865939   -92082.26511515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.12965358
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76363298 eV

  energy without entropy =    -1002.76363298  energy(sigma->0) =    -1002.76363298


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




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


    TRIAL :  cpu time      3.3574: real time      3.3673
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.3581: real time      3.3686

 eigenvalue-minimisations  :  3740
 total energy-change (2. order) :-0.1189539E-04  (-0.1189676E-04)
 number of electron     770.9999690 magnetization       1.0000001
 augmentation part      164.1447422 magnetization      -0.0672037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.97766819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72849474
  PAW double counting   =     84648.86865939   -92082.26511515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.12966548
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76364488 eV

  energy without entropy =    -1002.76364488  energy(sigma->0) =    -1002.76364488


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




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


    TRIAL :  cpu time      3.5405: real time      3.5505
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1543: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      3.6961: real time      3.7068

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.1199238E-05  (-0.1199040E-05)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1437779 magnetization      -0.0669295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.97766819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72849474
  PAW double counting   =     84648.86865939   -92082.26511515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.12966667
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76364608 eV

  energy without entropy =    -1002.76364608  energy(sigma->0) =    -1002.76364608


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4626: real time      0.4639
    SETDIJ:  cpu time      1.7569: real time      1.7618
    TRIAL :  cpu time      1.9779: real time      1.9839
    CORREC:  cpu time      3.1906: real time      3.1996
    CHARGE:  cpu time      0.1728: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time      7.5619: real time      7.5839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8296150E-03  (-0.3465998E-04)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1444806 magnetization      -0.0668969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62845.84813481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66307273
  PAW double counting   =     84649.80664579   -92083.20251786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.19519135
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76447569 eV

  energy without entropy =    -1002.76447569  energy(sigma->0) =    -1002.76447569


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4454: real time      0.4469
    SETDIJ:  cpu time      1.8994: real time      1.9044
    TRIAL :  cpu time      1.9411: real time      1.9470
    CORREC:  cpu time      3.3253: real time      3.3351
    CHARGE:  cpu time      0.1743: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time      7.7866: real time      7.8096

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3386920E-04  (-0.2439041E-03)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1447797 magnetization      -0.0667745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.00887778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67083565
  PAW double counting   =     84649.85452687   -92083.30724440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.98539970
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76450956 eV

  energy without entropy =    -1002.76450956  energy(sigma->0) =    -1002.76450956


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5275: real time      0.5289
    SETDIJ:  cpu time      1.9325: real time      1.9378
    TRIAL :  cpu time      1.9620: real time      1.9682
    CORREC:  cpu time      3.2949: real time      3.3047
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      7.8764: real time      7.8997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2338921E-03  (-0.7975150E-04)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1467401 magnetization      -0.0667861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.37314024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70289614
  PAW double counting   =     84648.49247345   -92081.82151827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.77710434
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76474345 eV

  energy without entropy =    -1002.76474345  energy(sigma->0) =    -1002.76474345


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4492: real time      0.4504
    SETDIJ:  cpu time      1.8689: real time      1.8739
    TRIAL :  cpu time      2.0136: real time      2.0199
    CORREC:  cpu time      3.2616: real time      3.2708
    CHARGE:  cpu time      0.1562: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      7.7504: real time      7.7733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8047838E-04  (-0.4461484E-04)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1465837 magnetization      -0.0669011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.80490951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72591114
  PAW double counting   =     84648.39940336   -92081.85158514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.24529358
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76482393 eV

  energy without entropy =    -1002.76482393  energy(sigma->0) =    -1002.76482393


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4443: real time      0.4453
    SETDIJ:  cpu time      1.8890: real time      1.8943
    TRIAL :  cpu time      2.0701: real time      2.0759
    CORREC:  cpu time      3.2703: real time      3.2783
    CHARGE:  cpu time      0.1608: real time      0.1612
    --------------------------------------------
      LOOP:  cpu time      7.8357: real time      7.8564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4905807E-04  (-0.5209336E-04)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1461328 magnetization      -0.0670712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.73822346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72473960
  PAW double counting   =     84648.18317485   -92081.58779308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.35842071
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76487299 eV

  energy without entropy =    -1002.76487299  energy(sigma->0) =    -1002.76487299


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




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4456: real time      0.4467
    SETDIJ:  cpu time      1.8324: real time      1.8368
    TRIAL :  cpu time      1.9948: real time      1.9998
    CORREC:  cpu time      3.4113: real time      3.4196
    CHARGE:  cpu time      0.1808: real time      0.1812
    --------------------------------------------
      LOOP:  cpu time      7.8659: real time      7.8854

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5201492E-04  (-0.2840572E-04)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1463744 magnetization      -0.0670866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.51634807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71345263
  PAW double counting   =     84648.22773259   -92081.58185460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.61955736
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76492501 eV

  energy without entropy =    -1002.76492501  energy(sigma->0) =    -1002.76492501


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




--------------------------------------- Iteration     14(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5160: real time      0.5172
    SETDIJ:  cpu time      1.9231: real time      1.9276
    TRIAL :  cpu time      2.0856: real time      2.0909
    CORREC:  cpu time      3.3672: real time      3.3787
    CHARGE:  cpu time      0.1564: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time      8.0494: real time      8.0727

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2424618E-04  (-0.1389272E-04)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1455627 magnetization      -0.0669604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.53070963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71196265
  PAW double counting   =     84648.50088053   -92081.90212297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.55660963
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76494925 eV

  energy without entropy =    -1002.76494925  energy(sigma->0) =    -1002.76494925


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




--------------------------------------- Iteration     14(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4487: real time      0.4500
    SETDIJ:  cpu time      1.8789: real time      1.8841
    TRIAL :  cpu time      2.0065: real time      2.0122
    CORREC:  cpu time      3.2751: real time      3.2831
    CHARGE:  cpu time      0.1739: real time      0.1744
    --------------------------------------------
      LOOP:  cpu time      7.7841: real time      7.8051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1291787E-04  (-0.1357088E-04)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1442914 magnetization      -0.0668121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.44362628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70722033
  PAW double counting   =     84648.58016825   -92081.95437155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.66600272
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76496217 eV

  energy without entropy =    -1002.76496217  energy(sigma->0) =    -1002.76496217


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




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


    POTLOK:  cpu time      0.5285: real time      0.5298
    SETDIJ:  cpu time      1.8643: real time      1.8687
    TRIAL :  cpu time      1.9417: real time      1.9466
    CORREC:  cpu time      3.2453: real time      3.2533
    CHARGE:  cpu time      0.1568: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      7.7381: real time      7.7570

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1294032E-04  (-0.1285963E-04)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1436456 magnetization      -0.0668206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.34556531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70181038
  PAW double counting   =     84648.70039466   -92082.04461156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.78865307
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76497511 eV

  energy without entropy =    -1002.76497511  energy(sigma->0) =    -1002.76497511


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




--------------------------------------- Iteration     14(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4472: real time      0.4482
    SETDIJ:  cpu time      1.9202: real time      1.9247
    TRIAL :  cpu time      1.9920: real time      1.9970
    CORREC:  cpu time      3.3220: real time      3.3301
    CHARGE:  cpu time      0.1726: real time      0.1730
    --------------------------------------------
      LOOP:  cpu time      7.8551: real time      7.8745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1134680E-04  (-0.1200925E-04)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1428808 magnetization      -0.0669378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.34823865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70053989
  PAW double counting   =     84648.91839489   -92082.29001517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.75731722
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76498646 eV

  energy without entropy =    -1002.76498646  energy(sigma->0) =    -1002.76498646


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




--------------------------------------- Iteration     14(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4459: real time      0.4469
    SETDIJ:  cpu time      1.8831: real time      1.8875
    TRIAL :  cpu time      1.9824: real time      1.9874
    CORREC:  cpu time      2.7764: real time      2.7829
    CHARGE:  cpu time      0.1574: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time      7.2467: real time      7.2641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1264636E-04  ( 0.1176143E-04)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1430749 magnetization      -0.0670763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.24057515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69529225
  PAW double counting   =     84648.92866617   -92082.28209877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.87793341
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76499910 eV

  energy without entropy =    -1002.76499910  energy(sigma->0) =    -1002.76499910


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




--------------------------------------- Iteration     14(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4487: real time      0.4498
    SETDIJ:  cpu time      1.8700: real time      1.8744
    TRIAL :  cpu time      1.9834: real time      1.9883
    CORREC:  cpu time     13.0742: real time     13.1061
    CHARGE:  cpu time      0.1574: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time     17.5347: real time     17.5778

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1256856E-04  (-0.2750945E-03)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1457779 magnetization      -0.0672774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.22010516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69385138
  PAW double counting   =     84648.94779522   -92082.33220602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.86599689
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76501167 eV

  energy without entropy =    -1002.76501167  energy(sigma->0) =    -1002.76501167


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




--------------------------------------- Iteration     14(  18)  ---------------------------------------


    POTLOK:  cpu time      0.5138: real time      0.5150
    SETDIJ:  cpu time      1.8865: real time      1.8910
    TRIAL :  cpu time      1.9868: real time      1.9918
    CORREC:  cpu time      3.3261: real time      3.3342
    CHARGE:  cpu time      0.1595: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time      7.8737: real time      7.8932

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5249954E-03  (-0.3786818E-03)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1448766 magnetization      -0.0672163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62845.99352210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68289199
  PAW double counting   =     84648.39194675   -92081.92581893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.93163419
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76448668 eV

  energy without entropy =    -1002.76448668  energy(sigma->0) =    -1002.76448668


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




--------------------------------------- Iteration     14(  19)  ---------------------------------------


    POTLOK:  cpu time      0.5112: real time      0.5124
    SETDIJ:  cpu time      1.8644: real time      1.8688
    TRIAL :  cpu time      1.9342: real time      1.9390
    CORREC:  cpu time      3.2417: real time      3.2496
    CHARGE:  cpu time      0.1778: real time      0.1782
    --------------------------------------------
      LOOP:  cpu time      7.7307: real time      7.7494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3718681E-03  (-0.9652650E-04)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1437712 magnetization      -0.0671488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62845.94854489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68160460
  PAW double counting   =     84648.32309422   -92081.79633920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.03632307
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76485855 eV

  energy without entropy =    -1002.76485855  energy(sigma->0) =    -1002.76485855


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




--------------------------------------- Iteration     14(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4587
    SETDIJ:  cpu time      1.8922: real time      1.8966
    TRIAL :  cpu time      1.9645: real time      1.9694
    CORREC:  cpu time      3.3511: real time      3.3593
    CHARGE:  cpu time      0.1563: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      7.8227: real time      7.8421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8563969E-04  (-0.4014252E-04)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1429454 magnetization      -0.0671189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62845.97178948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68345711
  PAW double counting   =     84648.31985257   -92081.73395248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.07416172
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76494418 eV

  energy without entropy =    -1002.76494418  energy(sigma->0) =    -1002.76494418


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




--------------------------------------- Iteration     14(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4466: real time      0.4477
    SETDIJ:  cpu time      1.8509: real time      1.8553
    TRIAL :  cpu time      1.9380: real time      1.9429
    CORREC:  cpu time      3.2586: real time      3.2667
    CHARGE:  cpu time      0.1654: real time      0.1657
    --------------------------------------------
      LOOP:  cpu time      7.6607: real time      7.6797

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3105609E-04  (-0.2744637E-04)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1420649 magnetization      -0.0670583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.09185402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68942897
  PAW double counting   =     84648.41584670   -92081.80075502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.98929167
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76497524 eV

  energy without entropy =    -1002.76497524  energy(sigma->0) =    -1002.76497524


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




--------------------------------------- Iteration     14(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4670: real time      0.4681
    SETDIJ:  cpu time      1.8901: real time      1.8945
    TRIAL :  cpu time      1.9619: real time      1.9668
    CORREC:  cpu time      3.2627: real time      3.2707
    CHARGE:  cpu time      0.1597: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      7.7423: real time      7.7614

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2045279E-04  (-0.1855899E-04)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1419142 magnetization      -0.0670468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.12727729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69202956
  PAW double counting   =     84648.40134560   -92081.72849802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.01424534
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76499569 eV

  energy without entropy =    -1002.76499569  energy(sigma->0) =    -1002.76499569


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




--------------------------------------- Iteration     14(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4450: real time      0.4461
    SETDIJ:  cpu time      1.8647: real time      1.8691
    TRIAL :  cpu time      1.9783: real time      1.9833
    CORREC:  cpu time      3.2559: real time      3.2638
    CHARGE:  cpu time      0.1569: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time      7.7020: real time      7.7209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1366860E-04  (-0.9125894E-05)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1425043 magnetization      -0.0670771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.19898237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69593265
  PAW double counting   =     84648.42557144   -92081.73710084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.96208004
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76500936 eV

  energy without entropy =    -1002.76500936  energy(sigma->0) =    -1002.76500936


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




--------------------------------------- Iteration     14(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4587
    SETDIJ:  cpu time      1.8668: real time      1.8712
    TRIAL :  cpu time      1.9612: real time      1.9661
    CORREC:  cpu time      3.2727: real time      3.2807
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.7182: real time      7.7372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9178140E-05  (-0.1565360E-04)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1436029 magnetization      -0.0670812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.23690756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69765778
  PAW double counting   =     84648.44820708   -92081.78643575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.89918989
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76501854 eV

  energy without entropy =    -1002.76501854  energy(sigma->0) =    -1002.76501854


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




--------------------------------------- Iteration     14(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4467: real time      0.4477
    SETDIJ:  cpu time      1.8987: real time      1.9032
    TRIAL :  cpu time      1.9362: real time      1.9410
    CORREC:  cpu time      3.3006: real time      3.3086
    CHARGE:  cpu time      0.1560: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time      7.7391: real time      7.7582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1554289E-04  (-0.1182684E-04)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1446093 magnetization      -0.0671255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.25347973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69903577
  PAW double counting   =     84648.40442521   -92081.76493892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.86172621
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76503408 eV

  energy without entropy =    -1002.76503408  energy(sigma->0) =    -1002.76503408


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




--------------------------------------- Iteration     14(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4586: real time      0.4596
    SETDIJ:  cpu time      1.9546: real time      1.9592
    TRIAL :  cpu time      1.9789: real time      1.9839
    CORREC:  cpu time      3.3385: real time      3.3466
    CHARGE:  cpu time      0.1574: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time      7.8892: real time      7.9084

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1015951E-04  (-0.3907028E-05)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1444502 magnetization      -0.0670992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.33537968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70290559
  PAW double counting   =     84648.45859862   -92081.85861460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.74420397
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76504424 eV

  energy without entropy =    -1002.76504424  energy(sigma->0) =    -1002.76504424


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




--------------------------------------- Iteration     14(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4451: real time      0.4462
    SETDIJ:  cpu time      1.8859: real time      1.8903
    TRIAL :  cpu time      1.9507: real time      1.9555
    CORREC:  cpu time      3.2883: real time      3.2963
    CHARGE:  cpu time      0.1576: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time      7.7292: real time      7.7479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2739762E-05  (-0.1120598E-05)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1442502 magnetization      -0.0670837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.34068465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70326922
  PAW double counting   =     84648.46757760   -92081.85516824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.75169071
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76504698 eV

  energy without entropy =    -1002.76504698  energy(sigma->0) =    -1002.76504698


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




--------------------------------------- Iteration     14(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4495: real time      0.4506
    SETDIJ:  cpu time      1.8569: real time      1.8613
    TRIAL :  cpu time      1.9690: real time      1.9739
    CORREC:  cpu time      3.2535: real time      3.2614
    CHARGE:  cpu time      0.1572: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time      7.6873: real time      7.7063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2425513E-06  (-0.6315259E-06)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1441026 magnetization      -0.0670732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.34128111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70326691
  PAW double counting   =     84648.47873357   -92081.85828441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.75913198
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76504723 eV

  energy without entropy =    -1002.76504723  energy(sigma->0) =    -1002.76504723


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




--------------------------------------- Iteration     14(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4463: real time      0.4474
    SETDIJ:  cpu time      1.8518: real time      1.8561
    TRIAL :  cpu time      1.9587: real time      1.9635
    CORREC:  cpu time      3.3516: real time      3.3597
    CHARGE:  cpu time      0.1577: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      7.7671: real time      7.7863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2411252E-07  (-0.4970059E-06)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1439893 magnetization      -0.0670656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.34151463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70324749
  PAW double counting   =     84648.48816137   -92081.86180468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.76478655
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76504720 eV

  energy without entropy =    -1002.76504720  energy(sigma->0) =    -1002.76504720


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




--------------------------------------- Iteration     14(  30)  ---------------------------------------


    POTLOK:  cpu time      0.5158: real time      0.5170
    SETDIJ:  cpu time      1.9009: real time      1.9054
    TRIAL :  cpu time      1.9791: real time      1.9840
    CORREC:  cpu time      3.3176: real time      3.3257
    CHARGE:  cpu time      0.1565: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      7.8711: real time      7.8906

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7741619E-08  (-0.4362528E-06)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1438980 magnetization      -0.0670597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.34167098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70322461
  PAW double counting   =     84648.49661460   -92081.86578282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.76908240
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76504719 eV

  energy without entropy =    -1002.76504719  energy(sigma->0) =    -1002.76504719


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




--------------------------------------- Iteration     14(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4462: real time      0.4473
    SETDIJ:  cpu time      1.8872: real time      1.8917
    TRIAL :  cpu time      1.9576: real time      1.9625
    CORREC:  cpu time      3.2989: real time      3.3070
    CHARGE:  cpu time      0.1560: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time      7.7470: real time      7.7662

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3386231E-07  (-0.4023233E-06)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1438234 magnetization      -0.0670551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.34169741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70319641
  PAW double counting   =     84648.50440983   -92081.86998981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.77261605
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76504723 eV

  energy without entropy =    -1002.76504723  energy(sigma->0) =    -1002.76504723


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




--------------------------------------- Iteration     14(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4538: real time      0.4549
    SETDIJ:  cpu time      1.8541: real time      1.8584
    TRIAL :  cpu time      2.0414: real time      2.0465
    CORREC:  cpu time      3.2369: real time      3.2447
    CHARGE:  cpu time      0.1563: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      7.7434: real time      7.7625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7066410E-07  (-0.3894989E-06)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1437607 magnetization      -0.0670514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.34170568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70316804
  PAW double counting   =     84648.51179364   -92081.87447572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.77547738
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76504730 eV

  energy without entropy =    -1002.76504730  energy(sigma->0) =    -1002.76504730


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




--------------------------------------- Iteration     14(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4451: real time      0.4462
    SETDIJ:  cpu time      1.8561: real time      1.8604
    TRIAL :  cpu time      1.9877: real time      1.9926
    CORREC:  cpu time      3.3530: real time      3.3612
    CHARGE:  cpu time      0.1707: real time      0.1711
    --------------------------------------------
      LOOP:  cpu time      7.8136: real time      7.8329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1119770E-06  (-0.4069863E-06)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1437052 magnetization      -0.0670482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.34164967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70313773
  PAW double counting   =     84648.51889206   -92081.87913566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.77794167
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76504741 eV

  energy without entropy =    -1002.76504741  energy(sigma->0) =    -1002.76504741


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




--------------------------------------- Iteration     14(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4795: real time      0.4806
    SETDIJ:  cpu time      1.8474: real time      1.8518
    TRIAL :  cpu time      2.0102: real time      2.0152
    CORREC:  cpu time      3.2659: real time      3.2751
    CHARGE:  cpu time      0.1561: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time      7.7604: real time      7.7808

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1882436E-06  (-0.4673577E-06)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1436492 magnetization      -0.0670446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.34168153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70311028
  PAW double counting   =     84648.52634322   -92081.88446360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.78000576
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76504760 eV

  energy without entropy =    -1002.76504760  energy(sigma->0) =    -1002.76504760


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




--------------------------------------- Iteration     14(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4480: real time      0.4491
    SETDIJ:  cpu time      1.8599: real time      1.8643
    TRIAL :  cpu time      1.9525: real time      1.9573
    CORREC:  cpu time      3.2706: real time      3.2786
    CHARGE:  cpu time      0.1684: real time      0.1688
    --------------------------------------------
      LOOP:  cpu time      7.7007: real time      7.7195

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3732712E-06  (-0.4334986E-06)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1436104 magnetization      -0.0670428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.34153089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70307189
  PAW double counting   =     84648.53481753   -92081.89074868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.78230763
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76504797 eV

  energy without entropy =    -1002.76504797  energy(sigma->0) =    -1002.76504797


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




--------------------------------------- Iteration     14(  36)  ---------------------------------------


    POTLOK:  cpu time      0.5123: real time      0.5135
    SETDIJ:  cpu time      1.8598: real time      1.8642
    TRIAL :  cpu time      1.9291: real time      1.9339
    CORREC:  cpu time      3.2226: real time      3.2304
    CHARGE:  cpu time      0.1566: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time      7.6816: real time      7.7006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3631285E-06  (-0.4672785E-06)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1435558 magnetization      -0.0670375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.34222057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70307044
  PAW double counting   =     84648.54365261   -92081.89830531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.78289530
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76504833 eV

  energy without entropy =    -1002.76504833  energy(sigma->0) =    -1002.76504833


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




--------------------------------------- Iteration     14(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4446: real time      0.4457
    SETDIJ:  cpu time      1.8620: real time      1.8664
    TRIAL :  cpu time      1.9695: real time      1.9744
    CORREC:  cpu time      3.3877: real time      3.3960
    CHARGE:  cpu time      0.1577: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      7.8225: real time      7.8418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4664325E-06  (-0.1866499E-06)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1435727 magnetization      -0.0670414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.33959725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70293804
  PAW double counting   =     84648.54919781   -92081.90092330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.78831391
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76504880 eV

  energy without entropy =    -1002.76504880  energy(sigma->0) =    -1002.76504880


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




--------------------------------------- Iteration     14(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4449: real time      0.4460
    SETDIJ:  cpu time      1.8550: real time      1.8593
    TRIAL :  cpu time      1.9799: real time      1.9849
    CORREC:  cpu time      2.7389: real time      2.7454
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.1790: real time      7.1962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1235458E-07  ( 0.1105604E-05)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1434554 magnetization      -0.0670255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.34551039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70316050
  PAW double counting   =     84648.55977200   -92081.91393197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.78018873
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76504879 eV

  energy without entropy =    -1002.76504879  energy(sigma->0) =    -1002.76504879


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




--------------------------------------- Iteration     14(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4460: real time      0.4470
    SETDIJ:  cpu time      1.8497: real time      1.8540
    TRIAL :  cpu time      1.9734: real time      1.9784
    CORREC:  cpu time      3.2512: real time      3.2591
    CHARGE:  cpu time      0.1550: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      7.6765: real time      7.6952

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9475189E-06  (-0.1089754E-06)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1435026 magnetization      -0.0670325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.32869209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70247512
  PAW double counting   =     84648.54698475   -92081.89142227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.80604505
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76504974 eV

  energy without entropy =    -1002.76504974  energy(sigma->0) =    -1002.76504974


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




--------------------------------------- Iteration     14(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4561: real time      0.4572
    SETDIJ:  cpu time      1.8761: real time      1.8805
    TRIAL :  cpu time      2.0253: real time      2.0303
    CORREC:  cpu time      3.2400: real time      3.2479
    CHARGE:  cpu time      0.1551: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      7.7538: real time      7.7729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2554589E-06  (-0.9375088E-07)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1435216 magnetization      -0.0670354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.33828955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70285071
  PAW double counting   =     84648.55949259   -92081.90866523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.79208780
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76504948 eV

  energy without entropy =    -1002.76504948  energy(sigma->0) =    -1002.76504948


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




--------------------------------------- Iteration     14(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4461: real time      0.4472
    SETDIJ:  cpu time      1.8477: real time      1.8520
    TRIAL :  cpu time      1.9451: real time      1.9499
    CORREC:  cpu time      3.5814: real time      3.5901
    CHARGE:  cpu time      0.1631: real time      0.1635
    --------------------------------------------
      LOOP:  cpu time      7.9848: real time      8.0042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1190638E-06  (-0.2226907E-06)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1435032 magnetization      -0.0670333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.34293689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70302909
  PAW double counting   =     84648.56676298   -92081.91806637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.78548798
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76504936 eV

  energy without entropy =    -1002.76504936  energy(sigma->0) =    -1002.76504936


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




--------------------------------------- Iteration     14(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4826: real time      0.4837
    SETDIJ:  cpu time      1.8553: real time      1.8617
    TRIAL :  cpu time      1.9558: real time      1.9607
    CORREC:  cpu time      3.2206: real time      3.2284
    CHARGE:  cpu time      0.1557: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      7.6715: real time      7.6923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1441949E-06  (-0.1483238E-06)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1435055 magnetization      -0.0670334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.34200178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70298076
  PAW double counting   =     84648.56990762   -92081.92016009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.78742582
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76504951 eV

  energy without entropy =    -1002.76504951  energy(sigma->0) =    -1002.76504951


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




--------------------------------------- Iteration     14(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4453: real time      0.4471
    SETDIJ:  cpu time      1.8362: real time      1.8405
    TRIAL :  cpu time      1.9458: real time      1.9506
    CORREC:  cpu time      3.2262: real time      3.2341
    CHARGE:  cpu time      0.1721: real time      0.1725
    --------------------------------------------
      LOOP:  cpu time      7.6267: real time      7.6460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2088200E-07  (-0.2652479E-06)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1434735 magnetization      -0.0670295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.34391689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70304889
  PAW double counting   =     84648.57500466   -92081.92588815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.78494784
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76504953 eV

  energy without entropy =    -1002.76504953  energy(sigma->0) =    -1002.76504953


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




--------------------------------------- Iteration     14(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4544: real time      0.4554
    SETDIJ:  cpu time      1.8372: real time      1.8415
    TRIAL :  cpu time      1.9226: real time      1.9274
    CORREC:  cpu time      3.2177: real time      3.2256
    CHARGE:  cpu time      0.1733: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time      7.6063: real time      7.6251

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2583110E-06  (-0.7366711E-07)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1434889 magnetization      -0.0670305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.34023372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70289107
  PAW double counting   =     84648.57550014   -92081.92395119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.79090588
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76504978 eV

  energy without entropy =    -1002.76504978  energy(sigma->0) =    -1002.76504978


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




--------------------------------------- Iteration     14(  45)  ---------------------------------------


    POTLOK:  cpu time      0.5222: real time      0.5234
    SETDIJ:  cpu time      1.8525: real time      1.8569
    TRIAL :  cpu time      2.0447: real time      2.0498
    CORREC:  cpu time      3.3364: real time      3.3445
    CHARGE:  cpu time      0.1760: real time      0.1764
    --------------------------------------------
      LOOP:  cpu time      7.9332: real time      7.9525

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8798088E-07  (-0.1479505E-06)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1434801 magnetization      -0.0670291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.34366518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70302260
  PAW double counting   =     84648.58093767   -92081.93101021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.78598439
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76504970 eV

  energy without entropy =    -1002.76504970  energy(sigma->0) =    -1002.76504970


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




--------------------------------------- Iteration     14(  46)  ---------------------------------------


    POTLOK:  cpu time      0.5239: real time      0.5251
    SETDIJ:  cpu time      1.8662: real time      1.8740
    TRIAL :  cpu time      1.9173: real time      1.9230
    CORREC:  cpu time      3.2909: real time      3.3001
    EDDIAG:  cpu time      0.5308: real time      0.5324
    CHARGE:  cpu time      0.1564: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      8.2869: real time      8.3130

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7075141E-07  (-0.9856198E-07)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1434832 magnetization      -0.0670287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.83730685
  Ewald energy   TEWEN  =     -6902.10249865
  -Hartree energ DENC   =    -62846.34293537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70298672
  PAW double counting   =     84648.58275522   -92081.93222714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.78727900
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76504977 eV

  energy without entropy =    -1002.76504977  energy(sigma->0) =    -1002.76504977


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


  average scaling for gradient   0.5796


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.2872       2 -54.7827       3 -51.7578       4 -55.1552       5 -55.1341
       6 -50.6805       7 -50.6091       8 -52.0132       9 -50.2510      10-103.6662
      11-105.1367      12-103.9427      13-104.8503      14-105.3338      15-103.8926
      16-105.2142      17-106.2608      18-105.7335      19-105.4273      20-105.4439
      21-105.2530      22-104.2892      23-105.4227      24 -85.3184      25 -85.4538
      26 -86.3058      27 -85.2184      28 -85.3431      29 -85.6352      30 -85.2450
      31 -83.8233      32 -87.1999      33 -85.5410      34 -84.4296      35 -85.2493
      36 -85.4691      37 -86.2224      38-125.9878      39-122.8959      40-125.6061
      41-126.4927      42-127.7343      43-125.5157      44-125.3837      45-124.9404
      46-122.3309      47-123.3134      48-127.3084      49-125.3123      50-125.5646
      51-125.5405      52-125.3317      53-124.8866      54-124.2675      55-123.0297
      56-123.2509      57-122.5221      58-125.3606      59-126.5200      60-127.2828
      61-125.4334      62-125.4677      63-125.2791      64-124.2791      65-125.2495
      66-125.1324      67-125.1444      68-125.3630      69-122.5460      70-125.5332
      71-127.7121      72-122.4884      73-126.1860      74-123.5782      75-123.0435
      76-124.9859      77-127.5606      78-126.8295      79-126.7226      80-122.7850
      81-126.9084      82-124.2905      83-122.5247      84-125.8977      85-123.5593
      86-125.3762      87-125.7958      88-125.4805      89-125.5049      90-124.0189
      91-125.5342      92-123.6629      93-123.1051      94-126.7388      95-127.0621
      96-125.4023      97-125.3314      98-123.9701      99-124.9046     100-125.9644
     101-124.9854     102-126.8352     103-126.6817     104-127.0552     105-122.2478
     106-123.8215     107-125.5826     108-124.7224     109-123.2638
 
 
 
 E-fermi :   0.3947     XC(G=0):  -6.8035     alpha+bet : -6.2471

 Fermi energy:         0.3947365609

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1055      1.00000
      2    -141.0935      1.00000
      3    -140.7313      1.00000
      4    -137.9473      1.00000
      5    -137.6813      1.00000
      6    -136.6129      1.00000
      7    -136.5362      1.00000
      8    -136.1813      1.00000
      9    -113.5253      1.00000
     10    -107.0852      1.00000
     11    -106.5580      1.00000
     12    -106.2687      1.00000
     13    -106.2519      1.00000
     14    -106.2451      1.00000
     15    -106.1589      1.00000
     16    -106.0728      1.00000
     17    -106.0352      1.00000
     18    -105.9584      1.00000
     19    -105.6737      1.00000
     20    -105.1117      1.00000
     21    -104.7687      1.00000
     22    -104.7157      1.00000
     23    -104.4875      1.00000
     24     -95.3485      1.00000
     25     -95.3433      1.00000
     26     -95.3266      1.00000
     27     -95.3120      1.00000
     28     -95.3004      1.00000
     29     -95.2845      1.00000
     30     -94.9796      1.00000
     31     -94.9481      1.00000
     32     -94.9276      1.00000
     33     -92.2413      1.00000
     34     -92.1307      1.00000
     35     -92.1164      1.00000
     36     -91.9789      1.00000
     37     -91.8614      1.00000
     38     -91.8475      1.00000
     39     -90.8357      1.00000
     40     -90.8284      1.00000
     41     -90.8169      1.00000
     42     -90.7823      1.00000
     43     -90.7494      1.00000
     44     -90.7199      1.00000
     45     -90.4073      1.00000
     46     -90.3986      1.00000
     47     -90.3845      1.00000
     48     -69.5017      1.00000
     49     -69.4417      1.00000
     50     -69.4263      1.00000
     51     -66.8576      1.00000
     52     -66.8039      1.00000
     53     -66.7784      1.00000
     54     -66.3091      1.00000
     55     -66.2977      1.00000
     56     -66.2523      1.00000
     57     -66.0436      1.00000
     58     -66.0118      1.00000
     59     -66.0013      1.00000
     60     -65.9979      1.00000
     61     -65.9898      1.00000
     62     -65.9850      1.00000
     63     -65.9469      1.00000
     64     -65.9372      1.00000
     65     -65.9322      1.00000
     66     -65.9088      1.00000
     67     -65.8991      1.00000
     68     -65.8531      1.00000
     69     -65.8384      1.00000
     70     -65.8230      1.00000
     71     -65.8150      1.00000
     72     -65.7630      1.00000
     73     -65.7426      1.00000
     74     -65.7257      1.00000
     75     -65.7137      1.00000
     76     -65.7001      1.00000
     77     -65.6329      1.00000
     78     -65.4229      1.00000
     79     -65.4077      1.00000
     80     -65.3754      1.00000
     81     -64.8924      1.00000
     82     -64.8555      1.00000
     83     -64.7712      1.00000
     84     -64.5460      1.00000
     85     -64.4999      1.00000
     86     -64.4909      1.00000
     87     -64.4425      1.00000
     88     -64.4420      1.00000
     89     -64.3971      1.00000
     90     -64.2540      1.00000
     91     -64.2249      1.00000
     92     -64.1698      1.00000
     93     -26.5757      1.00000
     94     -25.8611      1.00000
     95     -25.7718      1.00000
     96     -25.2611      1.00000
     97     -25.0730      1.00000
     98     -25.0004      1.00000
     99     -24.9433      1.00000
    100     -24.7860      1.00000
    101     -24.6993      1.00000
    102     -24.6838      1.00000
    103     -24.4987      1.00000
    104     -24.4821      1.00000
    105     -24.3586      1.00000
    106     -24.1304      1.00000
    107     -23.9098      1.00000
    108     -23.8432      1.00000
    109     -23.7359      1.00000
    110     -23.3657      1.00000
    111     -23.1824      1.00000
    112     -23.1550      1.00000
    113     -23.1010      1.00000
    114     -23.0765      1.00000
    115     -23.0156      1.00000
    116     -22.9657      1.00000
    117     -22.9470      1.00000
    118     -22.9177      1.00000
    119     -22.7774      1.00000
    120     -22.7328      1.00000
    121     -22.6878      1.00000
    122     -22.6001      1.00000
    123     -22.4486      1.00000
    124     -22.3412      1.00000
    125     -22.2669      1.00000
    126     -22.2037      1.00000
    127     -22.1836      1.00000
    128     -22.1300      1.00000
    129     -22.0753      1.00000
    130     -22.0632      1.00000
    131     -22.0409      1.00000
    132     -22.0318      1.00000
    133     -22.0125      1.00000
    134     -21.9510      1.00000
    135     -21.8991      1.00000
    136     -21.8930      1.00000
    137     -21.8666      1.00000
    138     -21.7337      1.00000
    139     -21.7073      1.00000
    140     -21.6851      1.00000
    141     -21.5399      1.00000
    142     -21.3444      1.00000
    143     -21.1637      1.00000
    144     -20.8231      1.00000
    145     -20.7586      1.00000
    146     -20.7191      1.00000
    147     -20.6137      1.00000
    148     -20.6054      1.00000
    149     -20.3565      1.00000
    150     -20.2898      1.00000
    151     -19.8968      1.00000
    152     -19.8700      1.00000
    153     -19.8297      1.00000
    154     -19.7203      1.00000
    155     -19.4744      1.00000
    156     -19.2674      1.00000
    157     -19.2189      1.00000
    158     -19.0889      1.00000
    159     -18.9521      1.00000
    160     -18.8466      1.00000
    161     -18.7864      1.00000
    162     -18.7534      1.00000
    163     -18.5535      1.00000
    164     -18.3674      1.00000
    165     -15.0332      1.00000
    166     -14.3162      1.00000
    167     -14.0284      1.00000
    168     -13.7736      1.00000
    169     -13.2983      1.00000
    170     -12.7817      1.00000
    171     -12.7504      1.00000
    172     -12.5514      1.00000
    173     -12.3008      1.00000
    174     -12.2013      1.00000
    175     -12.0456      1.00000
    176     -11.8804      1.00000
    177     -11.5816      1.00000
    178     -11.5725      1.00000
    179     -11.4220      1.00000
    180     -11.2470      1.00000
    181     -10.9443      1.00000
    182     -10.7621      1.00000
    183     -10.6354      1.00000
    184     -10.5630      1.00000
    185     -10.4093      1.00000
    186     -10.3918      1.00000
    187     -10.2519      1.00000
    188     -10.1579      1.00000
    189     -10.0502      1.00000
    190     -10.0188      1.00000
    191      -9.9147      1.00000
    192      -9.7806      1.00000
    193      -9.7087      1.00000
    194      -9.6080      1.00000
    195      -9.4909      1.00000
    196      -9.4166      1.00000
    197      -9.3001      1.00000
    198      -9.2443      1.00000
    199      -9.2034      1.00000
    200      -9.0645      1.00000
    201      -8.9897      1.00000
    202      -8.9354      1.00000
    203      -8.9266      1.00000
    204      -8.8626      1.00000
    205      -8.8308      1.00000
    206      -8.7971      1.00000
    207      -8.7751      1.00000
    208      -8.7492      1.00000
    209      -8.6331      1.00000
    210      -8.5803      1.00000
    211      -8.5253      1.00000
    212      -8.4661      1.00000
    213      -8.4529      1.00000
    214      -8.3448      1.00000
    215      -8.2689      1.00000
    216      -8.2024      1.00000
    217      -8.0554      1.00000
    218      -8.0296      1.00000
    219      -7.9342      1.00000
    220      -7.8522      1.00000
    221      -7.7943      1.00000
    222      -7.6925      1.00000
    223      -7.6508      1.00000
    224      -7.6046      1.00000
    225      -7.5951      1.00000
    226      -7.5445      1.00000
    227      -7.4833      1.00000
    228      -7.4688      1.00000
    229      -7.4256      1.00000
    230      -7.3673      1.00000
    231      -7.3375      1.00000
    232      -7.2815      1.00000
    233      -7.2704      1.00000
    234      -7.2258      1.00000
    235      -7.0701      1.00000
    236      -7.0114      1.00000
    237      -6.9281      1.00000
    238      -6.8204      1.00000
    239      -6.7933      1.00000
    240      -6.7676      1.00000
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    255      -6.0866      1.00000
    256      -6.0765      1.00000
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    261      -5.9277      1.00000
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    263      -5.8731      1.00000
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    288      -5.2926      1.00000
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    290      -5.2261      1.00000
    291      -5.2036      1.00000
    292      -5.1806      1.00000
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    295      -5.0859      1.00000
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    300      -4.8728      1.00000
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    303      -4.7575      1.00000
    304      -4.6996      1.00000
    305      -4.6473      1.00000
    306      -4.6074      1.00000
    307      -4.5635      1.00000
    308      -4.4937      1.00000
    309      -4.4627      1.00000
    310      -4.4553      1.00000
    311      -4.4278      1.00000
    312      -4.3830      1.00000
    313      -4.3459      1.00000
    314      -4.3078      1.00000
    315      -4.2877      1.00000
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    317      -4.2383      1.00000
    318      -4.2119      1.00000
    319      -4.1894      1.00000
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    321      -4.0859      1.00000
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    325      -3.9783      1.00000
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    478       8.4206      0.00000
    479       8.4456      0.00000
    480       8.4783      0.00000
    481       8.5179      0.00000
    482       8.5353      0.00000
    483       8.5681      0.00000
    484       8.6020      0.00000
    485       8.6542      0.00000
    486       8.6692      0.00000
    487       8.6916      0.00000
    488       8.7426      0.00000
    489       8.7834      0.00000
    490       8.8053      0.00000
    491       8.8347      0.00000
    492       8.8395      0.00000
    493       8.9069      0.00000
    494       8.9482      0.00000
    495       8.9633      0.00000
    496       8.9736      0.00000
    497       9.0273      0.00000
    498       9.0487      0.00000
    499       9.1048      0.00000
    500       9.1472      0.00000
    501       9.1554      0.00000
    502       9.1809      0.00000
    503       9.2074      0.00000
    504       9.2600      0.00000
    505       9.2812      0.00000
    506       9.3290      0.00000
    507       9.3659      0.00000
    508       9.3966      0.00000
    509       9.4373      0.00000
    510       9.4714      0.00000
    511       9.5439      0.00000
    512       9.5757      0.00000
    513       9.5882      0.00000
    514       9.6225      0.00000
    515       9.6417      0.00000
    516       9.6747      0.00000
    517       9.7118      0.00000
    518       9.7685      0.00000
    519       9.8012      0.00000
    520       9.8622      0.00000
 Fermi energy:         0.3947365609

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1056      1.00000
      2    -141.0932      1.00000
      3    -140.7314      1.00000
      4    -137.9473      1.00000
      5    -137.6813      1.00000
      6    -136.6130      1.00000
      7    -136.5362      1.00000
      8    -136.1813      1.00000
      9    -113.5986      1.00000
     10    -107.0852      1.00000
     11    -106.5580      1.00000
     12    -106.2687      1.00000
     13    -106.2519      1.00000
     14    -106.2451      1.00000
     15    -106.1589      1.00000
     16    -106.0727      1.00000
     17    -106.0352      1.00000
     18    -105.9584      1.00000
     19    -105.6736      1.00000
     20    -105.1117      1.00000
     21    -104.7687      1.00000
     22    -104.7157      1.00000
     23    -104.4875      1.00000
     24     -95.3485      1.00000
     25     -95.3434      1.00000
     26     -95.3266      1.00000
     27     -95.3122      1.00000
     28     -95.3004      1.00000
     29     -95.2847      1.00000
     30     -94.9795      1.00000
     31     -94.9481      1.00000
     32     -94.9276      1.00000
     33     -92.2413      1.00000
     34     -92.1307      1.00000
     35     -92.1164      1.00000
     36     -91.9789      1.00000
     37     -91.8614      1.00000
     38     -91.8475      1.00000
     39     -90.8357      1.00000
     40     -90.8284      1.00000
     41     -90.8169      1.00000
     42     -90.7822      1.00000
     43     -90.7494      1.00000
     44     -90.7199      1.00000
     45     -90.4073      1.00000
     46     -90.3986      1.00000
     47     -90.3845      1.00000
     48     -69.5173      1.00000
     49     -69.5082      1.00000
     50     -69.4973      1.00000
     51     -66.8576      1.00000
     52     -66.8038      1.00000
     53     -66.7784      1.00000
     54     -66.3091      1.00000
     55     -66.2977      1.00000
     56     -66.2523      1.00000
     57     -66.0436      1.00000
     58     -66.0118      1.00000
     59     -66.0013      1.00000
     60     -65.9979      1.00000
     61     -65.9898      1.00000
     62     -65.9850      1.00000
     63     -65.9469      1.00000
     64     -65.9372      1.00000
     65     -65.9322      1.00000
     66     -65.9088      1.00000
     67     -65.8990      1.00000
     68     -65.8531      1.00000
     69     -65.8383      1.00000
     70     -65.8230      1.00000
     71     -65.8150      1.00000
     72     -65.7630      1.00000
     73     -65.7426      1.00000
     74     -65.7257      1.00000
     75     -65.7137      1.00000
     76     -65.7001      1.00000
     77     -65.6329      1.00000
     78     -65.4229      1.00000
     79     -65.4077      1.00000
     80     -65.3754      1.00000
     81     -64.8924      1.00000
     82     -64.8555      1.00000
     83     -64.7712      1.00000
     84     -64.5460      1.00000
     85     -64.4999      1.00000
     86     -64.4909      1.00000
     87     -64.4425      1.00000
     88     -64.4420      1.00000
     89     -64.3971      1.00000
     90     -64.2541      1.00000
     91     -64.2249      1.00000
     92     -64.1699      1.00000
     93     -26.5709      1.00000
     94     -25.8610      1.00000
     95     -25.7673      1.00000
     96     -25.2586      1.00000
     97     -25.0710      1.00000
     98     -24.9970      1.00000
     99     -24.9425      1.00000
    100     -24.7860      1.00000
    101     -24.6989      1.00000
    102     -24.6816      1.00000
    103     -24.4985      1.00000
    104     -24.4778      1.00000
    105     -24.3554      1.00000
    106     -24.1304      1.00000
    107     -23.9017      1.00000
    108     -23.8350      1.00000
    109     -23.7262      1.00000
    110     -23.3622      1.00000
    111     -23.1817      1.00000
    112     -23.1530      1.00000
    113     -23.1006      1.00000
    114     -23.0760      1.00000
    115     -23.0135      1.00000
    116     -22.9611      1.00000
    117     -22.9465      1.00000
    118     -22.9176      1.00000
    119     -22.7748      1.00000
    120     -22.7321      1.00000
    121     -22.6869      1.00000
    122     -22.6001      1.00000
    123     -22.4462      1.00000
    124     -22.3401      1.00000
    125     -22.2667      1.00000
    126     -22.2032      1.00000
    127     -22.1831      1.00000
    128     -22.1295      1.00000
    129     -22.0752      1.00000
    130     -22.0629      1.00000
    131     -22.0406      1.00000
    132     -22.0315      1.00000
    133     -22.0121      1.00000
    134     -21.9510      1.00000
    135     -21.8991      1.00000
    136     -21.8929      1.00000
    137     -21.8662      1.00000
    138     -21.7337      1.00000
    139     -21.7073      1.00000
    140     -21.6851      1.00000
    141     -21.5244      1.00000
    142     -21.3426      1.00000
    143     -21.1629      1.00000
    144     -20.8231      1.00000
    145     -20.7585      1.00000
    146     -20.7190      1.00000
    147     -20.6137      1.00000
    148     -20.6053      1.00000
    149     -20.3565      1.00000
    150     -20.2896      1.00000
    151     -19.8967      1.00000
    152     -19.8700      1.00000
    153     -19.8297      1.00000
    154     -19.7203      1.00000
    155     -19.4744      1.00000
    156     -19.2674      1.00000
    157     -19.2186      1.00000
    158     -19.0887      1.00000
    159     -18.9521      1.00000
    160     -18.8466      1.00000
    161     -18.7864      1.00000
    162     -18.7535      1.00000
    163     -18.5535      1.00000
    164     -18.3674      1.00000
    165     -15.0296      1.00000
    166     -14.3162      1.00000
    167     -14.0259      1.00000
    168     -13.7701      1.00000
    169     -13.2964      1.00000
    170     -12.7799      1.00000
    171     -12.7501      1.00000
    172     -12.5496      1.00000
    173     -12.2981      1.00000
    174     -12.1999      1.00000
    175     -12.0454      1.00000
    176     -11.8772      1.00000
    177     -11.5767      1.00000
    178     -11.5679      1.00000
    179     -11.4209      1.00000
    180     -11.2453      1.00000
    181     -10.9387      1.00000
    182     -10.7612      1.00000
    183     -10.6340      1.00000
    184     -10.5611      1.00000
    185     -10.4080      1.00000
    186     -10.3907      1.00000
    187     -10.2511      1.00000
    188     -10.1565      1.00000
    189     -10.0486      1.00000
    190     -10.0181      1.00000
    191      -9.9136      1.00000
    192      -9.7789      1.00000
    193      -9.7074      1.00000
    194      -9.6072      1.00000
    195      -9.4900      1.00000
    196      -9.4161      1.00000
    197      -9.2989      1.00000
    198      -9.2426      1.00000
    199      -9.2027      1.00000
    200      -9.0635      1.00000
    201      -8.9886      1.00000
    202      -8.9344      1.00000
    203      -8.9256      1.00000
    204      -8.8618      1.00000
    205      -8.8293      1.00000
    206      -8.7949      1.00000
    207      -8.7736      1.00000
    208      -8.7487      1.00000
    209      -8.6320      1.00000
    210      -8.5775      1.00000
    211      -8.5243      1.00000
    212      -8.4657      1.00000
    213      -8.4517      1.00000
    214      -8.3439      1.00000
    215      -8.2672      1.00000
    216      -8.1998      1.00000
    217      -8.0513      1.00000
    218      -8.0228      1.00000
    219      -7.9332      1.00000
    220      -7.8515      1.00000
    221      -7.7929      1.00000
    222      -7.6907      1.00000
    223      -7.6390      1.00000
    224      -7.6029      1.00000
    225      -7.5894      1.00000
    226      -7.5418      1.00000
    227      -7.4803      1.00000
    228      -7.4636      1.00000
    229      -7.4206      1.00000
    230      -7.3668      1.00000
    231      -7.3339      1.00000
    232      -7.2745      1.00000
    233      -7.2702      1.00000
    234      -7.2251      1.00000
    235      -7.0659      1.00000
    236      -7.0080      1.00000
    237      -6.9262      1.00000
    238      -6.8194      1.00000
    239      -6.7922      1.00000
    240      -6.7637      1.00000
    241      -6.6833      1.00000
    242      -6.6023      1.00000
    243      -6.5725      1.00000
    244      -6.5444      1.00000
    245      -6.4851      1.00000
    246      -6.4602      1.00000
    247      -6.4014      1.00000
    248      -6.3543      1.00000
    249      -6.3257      1.00000
    250      -6.3101      1.00000
    251      -6.2267      1.00000
    252      -6.1775      1.00000
    253      -6.1645      1.00000
    254      -6.1372      1.00000
    255      -6.0836      1.00000
    256      -6.0756      1.00000
    257      -6.0290      1.00000
    258      -6.0052      1.00000
    259      -5.9725      1.00000
    260      -5.9500      1.00000
    261      -5.9254      1.00000
    262      -5.9110      1.00000
    263      -5.8715      1.00000
    264      -5.8493      1.00000
    265      -5.8107      1.00000
    266      -5.7945      1.00000
    267      -5.7674      1.00000
    268      -5.7469      1.00000
    269      -5.7181      1.00000
    270      -5.7114      1.00000
    271      -5.6758      1.00000
    272      -5.6379      1.00000
    273      -5.6198      1.00000
    274      -5.5958      1.00000
    275      -5.5466      1.00000
    276      -5.5320      1.00000
    277      -5.5067      1.00000
    278      -5.4979      1.00000
    279      -5.4931      1.00000
    280      -5.4403      1.00000
    281      -5.4129      1.00000
    282      -5.3938      1.00000
    283      -5.3893      1.00000
    284      -5.3529      1.00000
    285      -5.3283      1.00000
    286      -5.3240      1.00000
    287      -5.3005      1.00000
    288      -5.2894      1.00000
    289      -5.2859      1.00000
    290      -5.2249      1.00000
    291      -5.2019      1.00000
    292      -5.1799      1.00000
    293      -5.1246      1.00000
    294      -5.0935      1.00000
    295      -5.0826      1.00000
    296      -5.0314      1.00000
    297      -5.0067      1.00000
    298      -4.9511      1.00000
    299      -4.9264      1.00000
    300      -4.8709      1.00000
    301      -4.8009      1.00000
    302      -4.7896      1.00000
    303      -4.7543      1.00000
    304      -4.6983      1.00000
    305      -4.6448      1.00000
    306      -4.6069      1.00000
    307      -4.5621      1.00000
    308      -4.4913      1.00000
    309      -4.4608      1.00000
    310      -4.4533      1.00000
    311      -4.4265      1.00000
    312      -4.3820      1.00000
    313      -4.3441      1.00000
    314      -4.3073      1.00000
    315      -4.2866      1.00000
    316      -4.2700      1.00000
    317      -4.2378      1.00000
    318      -4.2115      1.00000
    319      -4.1889      1.00000
    320      -4.1347      1.00000
    321      -4.0853      1.00000
    322      -4.0634      1.00000
    323      -4.0384      1.00000
    324      -4.0138      1.00000
    325      -3.9777      1.00000
    326      -3.9468      1.00000
    327      -3.9131      1.00000
    328      -3.8838      1.00000
    329      -3.8756      1.00000
    330      -3.8325      1.00000
    331      -3.8270      1.00000
    332      -3.7784      1.00000
    333      -3.7647      1.00000
    334      -3.7518      1.00000
    335      -3.7084      1.00000
    336      -3.6826      1.00000
    337      -3.6514      1.00000
    338      -3.6356      1.00000
    339      -3.6074      1.00000
    340      -3.6001      1.00000
    341      -3.5469      1.00000
    342      -3.5073      1.00000
    343      -3.4525      1.00000
    344      -3.4323      1.00000
    345      -3.3707      1.00000
    346      -3.3247      1.00000
    347      -3.2692      1.00000
    348      -3.2208      1.00000
    349      -3.1896      1.00000
    350      -3.1429      1.00000
    351      -3.1197      1.00000
    352      -3.0559      1.00000
    353      -3.0242      1.00000
    354      -2.9767      1.00000
    355      -2.8847      1.00000
    356      -2.8580      1.00000
    357      -2.8303      1.00000
    358      -2.7513      1.00000
    359      -2.7462      1.00000
    360      -2.7290      1.00000
    361      -2.6767      1.00000
    362      -2.6309      1.00000
    363      -2.5449      1.00000
    364      -2.4785      1.00000
    365      -2.4544      1.00000
    366      -2.4206      1.00000
    367      -2.3676      1.00000
    368      -2.3061      1.00000
    369      -2.2750      1.00000
    370      -2.1314      1.00000
    371      -2.0830      1.00000
    372      -1.8438      1.00000
    373      -1.7569      1.00000
    374      -1.7319      1.00000
    375      -1.6008      1.00000
    376      -1.5495      1.00000
    377      -1.4738      1.00000
    378      -1.4141      1.00000
    379      -1.2583      1.00000
    380      -0.9976      1.00000
    381      -0.1196      1.00000
    382      -0.1042      1.00000
    383      -0.0891      1.00000
    384      -0.0439      1.00000
    385      -0.0248      1.00000
    386       1.3642      0.00000
    387       3.3044      0.00000
    388       4.1810      0.00000
    389       4.2050      0.00000
    390       4.3767      0.00000
    391       4.5240      0.00000
    392       4.7554      0.00000
    393       4.9384      0.00000
    394       4.9869      0.00000
    395       5.0502      0.00000
    396       5.1138      0.00000
    397       5.1864      0.00000
    398       5.2967      0.00000
    399       5.3450      0.00000
    400       5.4053      0.00000
    401       5.5680      0.00000
    402       5.6057      0.00000
    403       5.6343      0.00000
    404       5.6621      0.00000
    405       5.7488      0.00000
    406       5.8199      0.00000
    407       5.8476      0.00000
    408       5.9533      0.00000
    409       6.0146      0.00000
    410       6.0371      0.00000
    411       6.0685      0.00000
    412       6.1460      0.00000
    413       6.1813      0.00000
    414       6.1973      0.00000
    415       6.2201      0.00000
    416       6.2947      0.00000
    417       6.3254      0.00000
    418       6.3683      0.00000
    419       6.4233      0.00000
    420       6.4434      0.00000
    421       6.5095      0.00000
    422       6.5320      0.00000
    423       6.5568      0.00000
    424       6.6251      0.00000
    425       6.6734      0.00000
    426       6.7141      0.00000
    427       6.7615      0.00000
    428       6.8298      0.00000
    429       6.8766      0.00000
    430       6.9053      0.00000
    431       6.9998      0.00000
    432       7.0039      0.00000
    433       7.0345      0.00000
    434       7.0648      0.00000
    435       7.0870      0.00000
    436       7.1443      0.00000
    437       7.1800      0.00000
    438       7.2349      0.00000
    439       7.2837      0.00000
    440       7.3182      0.00000
    441       7.3499      0.00000
    442       7.3612      0.00000
    443       7.3913      0.00000
    444       7.4052      0.00000
    445       7.4456      0.00000
    446       7.4890      0.00000
    447       7.5429      0.00000
    448       7.5445      0.00000
    449       7.5707      0.00000
    450       7.6151      0.00000
    451       7.6297      0.00000
    452       7.6500      0.00000
    453       7.6671      0.00000
    454       7.7231      0.00000
    455       7.7335      0.00000
    456       7.7695      0.00000
    457       7.8395      0.00000
    458       7.8453      0.00000
    459       7.8595      0.00000
    460       7.8826      0.00000
    461       7.9164      0.00000
    462       7.9245      0.00000
    463       7.9348      0.00000
    464       8.0097      0.00000
    465       8.0578      0.00000
    466       8.0937      0.00000
    467       8.1141      0.00000
    468       8.1277      0.00000
    469       8.1750      0.00000
    470       8.2129      0.00000
    471       8.2360      0.00000
    472       8.2579      0.00000
    473       8.2865      0.00000
    474       8.3311      0.00000
    475       8.3706      0.00000
    476       8.3726      0.00000
    477       8.4082      0.00000
    478       8.4319      0.00000
    479       8.4532      0.00000
    480       8.4838      0.00000
    481       8.5249      0.00000
    482       8.5431      0.00000
    483       8.5773      0.00000
    484       8.6351      0.00000
    485       8.6726      0.00000
    486       8.6787      0.00000
    487       8.6962      0.00000
    488       8.7462      0.00000
    489       8.7878      0.00000
    490       8.8219      0.00000
    491       8.8409      0.00000
    492       8.8486      0.00000
    493       8.9139      0.00000
    494       8.9667      0.00000
    495       8.9785      0.00000
    496       8.9814      0.00000
    497       9.0320      0.00000
    498       9.0604      0.00000
    499       9.1116      0.00000
    500       9.1507      0.00000
    501       9.1691      0.00000
    502       9.1950      0.00000
    503       9.2167      0.00000
    504       9.2668      0.00000
    505       9.2976      0.00000
    506       9.3382      0.00000
    507       9.3786      0.00000
    508       9.4042      0.00000
    509       9.4460      0.00000
    510       9.4872      0.00000
    511       9.5633      0.00000
    512       9.5899      0.00000
    513       9.6069      0.00000
    514       9.6326      0.00000
    515       9.6452      0.00000
    516       9.6807      0.00000
    517       9.7372      0.00000
    518       9.7790      0.00000
    519       9.8282      0.00000
    520       9.8682      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
-80.079  15.950 -16.270   0.020  -0.002   0.018   0.019  -0.003
 15.950   3.731  -6.565  -0.006   0.003  -0.003  -0.006   0.004
-16.270  -6.565  15.472   0.009  -0.005   0.005   0.000   0.002
  0.020  -0.006   0.009 -72.940   0.017   0.032 -63.601   0.014
 -0.002   0.003  -0.005   0.017 -72.941  -0.029   0.014 -63.603
  0.018  -0.003   0.005   0.032  -0.029 -72.926   0.027  -0.024
  0.019  -0.006   0.000 -63.601   0.014   0.027 -55.512   0.011
 -0.003   0.004   0.002   0.014 -63.603  -0.024   0.011 -55.514
  0.016  -0.002   0.004   0.027  -0.024 -63.590   0.022  -0.020
  0.029   0.005  -0.038   8.821   0.014   0.020   5.217   0.012
 -0.019  -0.007   0.039   0.014   8.825  -0.019   0.012   5.221
  0.009  -0.002   0.004   0.020  -0.019   8.839   0.017  -0.015
  0.035  -0.008   0.020   0.013  -0.000   0.021   0.012   0.000
  0.018  -0.006   0.010  -0.008   0.022  -0.000  -0.007   0.018
 -0.005   0.001  -0.004  -0.013  -0.008  -0.007  -0.011  -0.006
 -0.032   0.008  -0.021  -0.000   0.013  -0.008   0.000   0.012
  0.007  -0.004   0.010  -0.023   0.000   0.013  -0.019   0.000
 -0.031   0.009  -0.010  -0.008   0.001  -0.019  -0.007   0.001
 -0.019   0.004  -0.001   0.008  -0.021   0.001   0.009  -0.020
  0.004  -0.001   0.003   0.010   0.009   0.005   0.010   0.010
  0.027  -0.008   0.013   0.001  -0.011   0.011   0.001  -0.009
 -0.008   0.004  -0.004   0.019   0.002  -0.012   0.019   0.001
  0.026  -0.006   0.008   0.002  -0.002   0.018   0.000  -0.002
  0.020   0.001   0.000  -0.010   0.021  -0.002  -0.010   0.019
 -0.003   0.002  -0.001  -0.009  -0.013  -0.003  -0.008  -0.013
 -0.023   0.007  -0.008  -0.002   0.007  -0.017  -0.002   0.005
  0.009  -0.002   0.001  -0.018  -0.003   0.009  -0.016  -0.003
 -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001   0.000
  0.001   0.000  -0.002  -0.001   0.001   0.000  -0.001   0.001
 -0.001  -0.000   0.002  -0.001  -0.001   0.000  -0.001  -0.001
 -0.000  -0.000   0.001  -0.000   0.000   0.001   0.000   0.000
 -0.000  -0.000   0.001   0.000  -0.001  -0.000   0.000  -0.000
  0.002   0.000  -0.004   0.001  -0.001  -0.000   0.001  -0.001
 -0.001  -0.000   0.004  -0.001   0.000  -0.001  -0.001   0.000
  0.001   0.000   0.000   0.001  -0.002  -0.010   0.001  -0.002
 -0.001  -0.001   0.000   0.009  -0.010  -0.006   0.008  -0.009
  0.001   0.002  -0.000   0.002  -0.002   0.002   0.002  -0.001
  0.000   0.001  -0.000   0.004   0.001  -0.006   0.004   0.001
  0.000   0.001  -0.000   0.002   0.010   0.003   0.002   0.009
 -0.003  -0.003   0.001   0.002   0.001   0.006   0.001   0.001
  0.003   0.003  -0.001   0.011  -0.001  -0.000   0.010  -0.001
 pseudopotential strength for first ion, spin component:           2
-80.026  15.952 -16.306   0.016   0.002   0.016   0.014   0.002
 15.952   3.761  -6.468  -0.004   0.002  -0.001  -0.004   0.002
-16.306  -6.468  15.988  -0.005   0.008   0.001  -0.004   0.006
  0.016  -0.004  -0.005 -72.978   0.003   0.006 -63.640   0.003
  0.002   0.002   0.008   0.003 -72.985  -0.003   0.003 -63.646
  0.016  -0.001   0.001   0.006  -0.003 -72.984   0.007  -0.005
  0.014  -0.004  -0.004 -63.640   0.003   0.007 -55.544   0.003
  0.002   0.002   0.006   0.003 -63.646  -0.005   0.003 -55.549
  0.013  -0.001   0.001   0.007  -0.005 -63.642   0.008  -0.006
  0.015   0.003   0.000   8.739  -0.005  -0.023   5.161  -0.005
 -0.006  -0.005   0.004  -0.005   8.733   0.026  -0.005   5.156
  0.003  -0.004   0.009  -0.023   0.026   8.713  -0.024   0.027
  0.006   0.012  -0.017   0.014   0.001   0.020   0.013   0.001
  0.003   0.002  -0.006  -0.007   0.019   0.001  -0.007   0.017
 -0.003  -0.002   0.003  -0.013  -0.007  -0.007  -0.011  -0.007
 -0.004  -0.013   0.019   0.001   0.011  -0.003   0.001   0.010
 -0.003   0.006  -0.009  -0.021   0.002   0.009  -0.019   0.002
  0.011  -0.005  -0.017  -0.008  -0.001  -0.016  -0.007  -0.001
  0.001  -0.001  -0.001   0.006  -0.015  -0.001   0.006  -0.014
 -0.001   0.001   0.004   0.009   0.007   0.005   0.008   0.007
 -0.015   0.006   0.021  -0.001  -0.007   0.004  -0.001  -0.005
  0.011  -0.003  -0.010   0.016  -0.001  -0.007   0.014  -0.001
 -0.031  -0.015   0.010  -0.000   0.000   0.004  -0.002   0.000
 -0.005  -0.002   0.001   0.001   0.004   0.000   0.001   0.003
  0.006   0.004  -0.003  -0.002   0.000  -0.001  -0.001  -0.000
  0.036   0.017  -0.011   0.000  -0.000   0.001   0.000  -0.001
 -0.019  -0.007   0.005  -0.002  -0.000   0.001  -0.001  -0.001
 -0.000  -0.000   0.001   0.004  -0.001   0.010   0.003  -0.001
  0.000   0.000  -0.000  -0.007   0.007   0.001  -0.006   0.006
 -0.001  -0.000   0.001  -0.001   0.003  -0.003  -0.001   0.002
 -0.000   0.000   0.000  -0.001  -0.003   0.006  -0.001  -0.002
 -0.000   0.000   0.000  -0.003  -0.009  -0.002  -0.002  -0.007
  0.001   0.000  -0.002  -0.003   0.004  -0.009  -0.002   0.003
 -0.001  -0.000   0.003  -0.008  -0.001   0.003  -0.007  -0.000
  0.001   0.000  -0.000  -0.008   0.002  -0.021  -0.009   0.002
 -0.001  -0.000  -0.000   0.013  -0.013  -0.001   0.015  -0.014
  0.001   0.001   0.001   0.003  -0.007   0.006   0.003  -0.007
  0.000  -0.000   0.001   0.002   0.006  -0.013   0.002   0.006
  0.000  -0.000   0.000   0.006   0.018   0.004   0.007   0.019
 -0.003  -0.001  -0.001   0.006  -0.006   0.018   0.006  -0.007
  0.003   0.002   0.001   0.017   0.002  -0.004   0.018   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.009   1.011  -0.001  -0.132   0.118  -0.003   0.141  -0.126   0.003  -0.004   0.003  -0.000  -0.053  -0.004   0.014   0.059
  0.005  -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
  0.001  -0.132   0.000   1.979  -0.016   0.004  -0.001   0.017  -0.003   0.001  -0.001  -0.000   0.038   0.018   0.001   0.006
 -0.001   0.118  -0.000  -0.016   1.996  -0.017   0.017  -0.020   0.018  -0.001   0.001  -0.000   0.005  -0.031   0.033   0.015
  0.000  -0.003   0.000   0.004  -0.017   1.985  -0.003   0.018  -0.007  -0.000  -0.000   0.001  -0.023   0.006  -0.010   0.052
 -0.001   0.141  -0.000  -0.001   0.017  -0.003   0.031  -0.018   0.003  -0.001   0.001  -0.000  -0.042  -0.019  -0.001  -0.007
  0.001  -0.126   0.000   0.017  -0.020   0.018  -0.018   0.052  -0.018   0.001  -0.001   0.000  -0.005   0.034  -0.036  -0.016
 -0.000   0.003  -0.000  -0.003   0.018  -0.007   0.003  -0.018   0.038  -0.000   0.000  -0.001   0.024  -0.006   0.011  -0.056
  0.000  -0.004   0.000   0.001  -0.001  -0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000   0.001   0.000  -0.000   0.000
 -0.000   0.003  -0.000  -0.001   0.001  -0.000   0.001  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001
 -0.000  -0.053  -0.000   0.038   0.005  -0.023  -0.042  -0.005   0.024   0.001   0.000  -0.000   1.996  -0.002  -0.001   0.004
  0.000  -0.004  -0.000   0.018  -0.031   0.006  -0.019   0.034  -0.006   0.000  -0.000   0.000  -0.002   2.001   0.003   0.004
  0.000   0.014   0.000   0.001   0.033  -0.010  -0.001  -0.036   0.011  -0.000   0.001  -0.000  -0.001   0.003   2.000  -0.004
  0.000   0.059   0.000   0.006   0.015   0.052  -0.007  -0.016  -0.056   0.000   0.000   0.001   0.004   0.004  -0.004   1.999
  0.000  -0.019  -0.000   0.014   0.016  -0.004  -0.015  -0.017   0.004  -0.000   0.001  -0.000  -0.003  -0.003  -0.001   0.001
  0.000  -0.002  -0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.004   0.000   0.001   0.000
  0.000  -0.002   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.005  -0.001  -0.001
  0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.001  -0.004   0.001
  0.000   0.001  -0.000  -0.001   0.002  -0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000   0.000  -0.001   0.001  -0.005
 -0.000  -0.001   0.000   0.000  -0.001   0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000   0.000   0.001   0.000   0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001  -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  -0.001   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  -0.001
 -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  -0.002  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.001  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.001   0.001
  0.000  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.002  -0.001
 -0.000  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.001  -0.001   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   0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.001
  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  -0.001   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  -0.001  -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  -0.001
 -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  -0.001  -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  -0.001   0.000  -0.000  -0.000
 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   0.968  -0.001  -0.130   0.118  -0.024   0.141  -0.128   0.026  -0.004   0.004  -0.001   0.073   0.027  -0.013  -0.076
 -0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000   0.001
  0.000  -0.130   0.000   0.014  -0.018  -0.002  -0.018   0.018  -0.000   0.000  -0.001  -0.000  -0.001   0.018   0.011   0.006
 -0.000   0.118  -0.000  -0.018   0.014  -0.001   0.018  -0.019   0.003  -0.001  -0.000   0.000   0.006  -0.028   0.021  -0.012
 -0.000  -0.024   0.000  -0.002  -0.001  -0.004  -0.000   0.003  -0.002  -0.000   0.000  -0.001  -0.022   0.001   0.003   0.030
 -0.000   0.141  -0.000  -0.018   0.018  -0.000   0.023  -0.019   0.003  -0.001   0.001  -0.000   0.001  -0.020  -0.012  -0.006
  0.000  -0.128   0.000   0.018  -0.019   0.003  -0.019   0.024  -0.006   0.001  -0.001   0.000  -0.006   0.031  -0.023   0.013
  0.000   0.026  -0.000  -0.000   0.003  -0.002   0.003  -0.006   0.008  -0.000   0.000  -0.000   0.024  -0.002  -0.003  -0.033
 -0.000  -0.004   0.000   0.000  -0.001  -0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000   0.000
  0.000   0.004  -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  -0.001   0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.001
  0.000   0.073  -0.001  -0.001   0.006  -0.022   0.001  -0.006   0.024  -0.000   0.000  -0.001  -0.004   0.001  -0.001  -0.004
  0.000   0.027  -0.000   0.018  -0.028   0.001  -0.020   0.031  -0.002   0.001  -0.001   0.000   0.001  -0.008   0.001  -0.001
 -0.000  -0.013   0.000   0.011   0.021   0.003  -0.012  -0.023  -0.003   0.000   0.001   0.000  -0.001   0.001  -0.008   0.000
 -0.000  -0.076   0.001   0.006  -0.012   0.030  -0.006   0.013  -0.033   0.000  -0.000   0.001  -0.004  -0.001   0.000  -0.003
  0.000   0.040  -0.000   0.024   0.008  -0.014  -0.026  -0.009   0.015   0.001   0.000  -0.001   0.002  -0.000  -0.001  -0.002
  0.000  -0.003   0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.012  -0.001  -0.001   0.001
  0.000  -0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.012  -0.000   0.001
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.012  -0.001
 -0.000   0.004  -0.000  -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.001   0.001  -0.001   0.012
  0.000  -0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
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 -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.002   0.000   0.000   0.002
  0.000   0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.002   0.002  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.002  -0.000
  0.000   0.000  -0.000  -0.000  -0.002  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.002
 -0.000  -0.001   0.000  -0.000   0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002  -0.000   0.001
  0.000   0.001  -0.000  -0.002   0.000   0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   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 ----------------------------------------


    FORLOC:  cpu time      0.0081: real time      0.0082
    FORNL :  cpu time      0.3041: real time      0.3048
    STRESS:  cpu time      3.0427: real time      3.0513
    FORCOR:  cpu time      0.4222: real time      0.4235
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1016.83731  1016.83731  1016.83731
  Ewald    -133.93868 -1773.41979 -4995.08979  -984.20338  -612.25275 -2361.05523
  Hartree 22770.11093 21420.51461 18655.71850  -991.63768  -542.61397 -2313.38754
  E(xc)   -4579.32161 -4579.34806 -4578.06412    -0.51465     0.35231    -0.33177
  Local  -38038.19338-35048.15083-29072.35119  1981.85267  1150.92926  4675.29597
  n-local   443.13978   430.29098   416.54663     7.45310    -3.88667     3.01852
  augment  3752.03312  3752.35514  3755.02779    -1.28062     0.83989    -0.76195
  Kinetic 14769.39332 14780.89104 14801.54967   -11.97569     6.55537    -2.93492
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06078    -0.02960     0.17480    -0.30625    -0.07657    -0.15693
  in kB       0.04326    -0.02107     0.12441    -0.21797    -0.05449    -0.11169
  external pressure =        0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2251.14
      direct lattice vectors                 reciprocal lattice vectors
    13.720638709  0.213369443  0.080675512     0.072243164  0.041184105 -0.000121176
    -6.676394346 11.711060985 -0.117900261    -0.001320227  0.084643450  0.000669760
     0.085183476 -0.108562327 13.887888967    -0.000430872  0.000479334  0.072011574

  length of vectors
    13.722534811 13.480989998 13.888574512     0.083157801  0.084656395  0.072014458


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.727E+03 0.273E+03 -.588E+03   0.727E+03 -.268E+03 0.584E+03   -.482E+00 -.518E+01 0.412E+01
   -.563E+02 0.266E+03 0.249E+03   0.495E+02 -.264E+03 -.247E+03   0.667E+01 -.142E+01 -.215E+01
   -.506E+02 -.257E+03 -.173E+03   0.501E+02 0.268E+03 0.175E+03   0.527E+00 -.112E+02 -.196E+01
   -.176E+03 -.275E+03 0.216E+03   0.177E+03 0.278E+03 -.215E+03   -.247E+00 -.324E+01 -.748E+00
   0.256E+03 0.183E+03 -.977E+01   -.253E+03 -.186E+03 0.495E+01   -.303E+01 0.249E+01 0.484E+01
   -.329E+02 -.263E+03 -.222E+03   0.309E+02 0.263E+03 0.224E+03   0.206E+01 0.330E+00 -.214E+01
   -.262E+03 -.154E+03 0.237E+03   0.265E+03 0.155E+03 -.238E+03   -.222E+01 -.118E+01 0.150E+01
   -.247E+02 0.372E+03 0.291E+03   0.146E+02 -.364E+03 -.283E+03   0.101E+02 -.809E+01 -.828E+01
   0.114E+02 0.314E+03 0.196E+03   -.102E+02 -.313E+03 -.194E+03   -.126E+01 -.171E+01 -.174E+01
   -.136E+03 -.140E+03 0.105E+03   0.135E+03 0.134E+03 -.108E+03   0.701E+00 0.643E+01 0.298E+01
   0.401E+02 0.243E+03 0.129E+03   -.274E+02 -.244E+03 -.130E+03   -.127E+02 0.130E+01 0.957E+00
   -.233E+03 -.824E+02 -.259E+03   0.240E+03 0.743E+02 0.256E+03   -.647E+01 0.809E+01 0.264E+01
   0.385E+01 -.267E+03 -.179E+03   -.973E+01 0.264E+03 0.179E+03   0.589E+01 0.343E+01 -.877E-01
   0.240E+03 -.230E+02 0.277E+03   -.241E+03 0.254E+02 -.268E+03   0.967E+00 -.233E+01 -.857E+01
   -.261E+03 -.134E+03 0.189E+03   0.259E+03 0.134E+03 -.196E+03   0.126E+01 0.166E+00 0.739E+01
   0.358E+02 0.264E+03 0.308E+03   -.314E+02 -.269E+03 -.308E+03   -.433E+01 0.551E+01 0.655E+00
   -.474E+02 0.107E+02 -.272E+03   0.479E+02 -.131E+02 0.277E+03   -.491E+00 0.240E+01 -.448E+01
   -.302E+03 0.137E+03 -.231E+03   0.301E+03 -.141E+03 0.223E+03   0.753E+00 0.389E+01 0.814E+01
   0.259E+03 -.318E+02 0.317E+03   -.259E+03 0.356E+02 -.305E+03   0.228E+00 -.384E+01 -.125E+02
   0.360E+03 -.142E+03 0.155E+03   -.349E+03 0.140E+03 -.162E+03   -.106E+02 0.215E+01 0.735E+01
   -.295E+02 -.289E+03 -.236E+03   0.187E+02 0.291E+03 0.238E+03   0.108E+02 -.196E+01 -.216E+01
   0.184E+03 0.164E+03 -.166E+03   -.185E+03 -.156E+03 0.170E+03   0.172E+01 -.727E+01 -.452E+01
   0.163E+02 -.307E+03 -.307E+03   -.164E+02 0.304E+03 0.295E+03   0.306E-01 0.267E+01 0.122E+02
   0.135E+03 0.525E+02 -.918E+02   -.138E+03 -.514E+02 0.972E+02   0.263E+01 -.111E+01 -.558E+01
   0.881E+02 0.103E+03 -.642E+02   -.850E+02 -.107E+03 0.609E+02   -.328E+01 0.417E+01 0.346E+01
   -.426E+02 -.152E+03 -.676E+02   0.477E+02 0.155E+03 0.638E+02   -.528E+01 -.287E+01 0.401E+01
   0.773E+02 -.131E+03 0.114E+03   -.813E+02 0.134E+03 -.110E+03   0.410E+01 -.305E+01 -.384E+01
   0.985E+02 -.882E+02 0.113E+03   -.985E+02 0.885E+02 -.119E+03   0.237E-01 -.419E+00 0.586E+01
   -.515E+02 0.269E+02 -.131E+03   0.522E+02 -.257E+02 0.137E+03   -.775E+00 -.121E+01 -.659E+01
   -.939E+02 0.137E+03 -.101E+03   0.899E+02 -.135E+03 0.962E+02   0.417E+01 -.158E+01 0.540E+01
   -.684E+02 0.895E+02 -.120E+03   0.677E+02 -.901E+02 0.119E+03   0.670E+00 0.619E+00 0.173E+01
   0.768E+02 0.101E+03 0.133E+03   -.771E+02 -.100E+03 -.128E+03   0.346E+00 -.296E+00 -.544E+01
   -.112E+03 -.624E+02 0.102E+03   0.109E+03 0.667E+02 -.999E+02   0.354E+01 -.450E+01 -.222E+01
   -.773E+02 -.914E+01 0.529E+02   0.784E+02 0.611E+01 -.523E+02   -.116E+01 0.315E+01 -.612E+00
   0.138E+03 -.129E+01 -.101E+03   -.132E+03 -.390E+01 0.995E+02   -.577E+01 0.543E+01 0.146E+01
   0.514E+02 -.749E+02 0.893E+02   -.500E+02 0.746E+02 -.957E+02   -.142E+01 0.386E+00 0.667E+01
   0.742E+02 0.976E+02 -.613E+02   -.726E+02 -.931E+02 0.632E+02   -.172E+01 -.472E+01 -.194E+01
   -.147E+03 0.223E+03 -.143E+03   0.186E+03 -.221E+03 0.144E+03   -.393E+02 -.216E+01 -.104E+01
   -.220E+03 0.221E+03 -.104E+03   0.239E+03 -.239E+03 0.101E+03   -.188E+02 0.174E+02 0.349E+01
   0.114E+03 -.130E+03 -.330E+03   -.968E+02 0.141E+03 0.357E+03   -.172E+02 -.105E+02 -.266E+02
   -.633E+02 -.243E+03 0.360E+03   0.774E+02 0.248E+03 -.386E+03   -.142E+02 -.469E+01 0.259E+02
   0.239E+03 -.194E+02 0.370E+03   -.249E+03 0.395E+02 -.396E+03   0.950E+01 -.201E+02 0.259E+02
   0.760E+01 -.887E+02 -.292E+03   0.145E+02 0.102E+03 0.317E+03   -.222E+02 -.132E+02 -.245E+02
   -.845E+02 -.114E+03 0.277E+03   0.105E+03 0.946E+02 -.295E+03   -.206E+02 0.197E+02 0.172E+02
   0.722E+02 -.179E+03 -.186E+03   -.426E+02 0.197E+03 0.190E+03   -.297E+02 -.182E+02 -.390E+01
   0.259E+03 -.227E+03 0.151E+03   -.279E+03 0.244E+03 -.152E+03   0.204E+02 -.177E+02 0.108E+01
   0.160E+03 -.169E+03 0.925E+02   -.174E+03 0.189E+03 -.880E+02   0.136E+02 -.208E+02 -.453E+01
   -.206E+03 -.984E+02 -.985E+02   0.218E+03 0.821E+02 0.106E+03   -.118E+02 0.164E+02 -.764E+01
   -.663E+02 -.128E+03 0.330E+03   0.897E+02 0.117E+03 -.352E+03   -.235E+02 0.114E+02 0.226E+02
   0.801E+02 0.761E+02 -.342E+03   -.981E+02 -.573E+02 0.364E+03   0.181E+02 -.188E+02 -.226E+02
   -.543E+02 0.132E+03 0.299E+03   0.307E+02 -.147E+03 -.319E+03   0.237E+02 0.145E+02 0.196E+02
   0.810E+02 0.139E+03 -.381E+03   -.100E+03 -.127E+03 0.411E+03   0.190E+02 -.115E+02 -.303E+02
   -.548E+02 0.104E+03 0.162E+03   0.340E+02 -.111E+03 -.169E+03   0.209E+02 0.678E+01 0.692E+01
   0.104E+03 0.125E+03 -.330E+03   -.123E+03 -.112E+03 0.352E+03   0.194E+02 -.128E+02 -.214E+02
   0.122E+03 0.160E+03 0.452E+03   -.127E+03 -.170E+03 -.477E+03   0.473E+01 0.946E+01 0.254E+02
   -.133E+03 -.846E+02 -.199E+03   0.129E+03 0.835E+02 0.219E+03   0.374E+01 0.107E+01 -.200E+02
   -.238E+02 -.138E+03 -.118E+03   0.173E+02 0.141E+03 0.126E+03   0.660E+01 -.241E+01 -.849E+01
   0.348E+03 0.109E+03 0.175E+03   -.372E+03 -.139E+03 -.183E+03   0.234E+02 0.297E+02 0.786E+01
   -.765E+02 0.498E+03 0.249E+02   0.933E+02 -.527E+03 -.171E+02   -.169E+02 0.294E+02 -.788E+01
   -.353E+03 -.219E+03 -.204E+02   0.362E+03 0.233E+03 0.396E+02   -.982E+01 -.137E+02 -.193E+02
   0.326E+03 0.895E+02 0.153E+03   -.350E+03 -.115E+03 -.155E+03   0.238E+02 0.258E+02 0.185E+01
   -.164E+03 0.264E+03 0.224E+02   0.199E+03 -.279E+03 -.204E+02   -.352E+02 0.154E+02 -.207E+01
   0.383E+03 -.142E+03 -.914E+02   -.407E+03 0.131E+03 0.116E+03   0.248E+02 0.107E+02 -.249E+02
   -.563E+02 0.384E+03 -.760E+02   0.780E+02 -.400E+03 0.945E+02   -.218E+02 0.162E+02 -.186E+02
   0.681E+02 -.418E+03 0.809E+02   -.913E+02 0.433E+03 -.105E+03   0.234E+02 -.146E+02 0.239E+02
   -.254E+03 0.138E+03 -.354E+02   0.280E+03 -.129E+03 0.169E+02   -.256E+02 -.890E+01 0.186E+02
   0.183E+03 -.356E+03 -.249E+02   -.217E+03 0.371E+03 0.157E+02   0.333E+02 -.150E+02 0.921E+01
   0.786E+02 -.363E+03 0.326E+02   -.107E+03 0.381E+03 -.472E+02   0.281E+02 -.185E+02 0.147E+02
   -.319E+03 -.323E+03 -.258E+03   0.331E+03 0.341E+03 0.275E+03   -.129E+02 -.181E+02 -.177E+02
   -.378E+03 0.217E+02 -.558E+02   0.405E+03 -.306E+00 0.487E+02   -.270E+02 -.215E+02 0.706E+01
   0.339E+03 0.243E+03 0.512E+01   -.341E+03 -.270E+03 -.848E+01   0.115E+01 0.269E+02 0.336E+01
   0.916E+02 0.196E+03 0.141E+03   -.927E+02 -.201E+03 -.151E+03   0.111E+01 0.502E+01 0.990E+01
   0.317E+02 0.199E+03 0.139E+03   -.525E+02 -.189E+03 -.135E+03   0.209E+02 -.936E+01 -.409E+01
   -.983E+02 -.275E+03 -.261E+03   0.108E+03 0.286E+03 0.271E+03   -.947E+01 -.109E+02 -.950E+01
   -.726E+02 -.312E+03 -.406E+03   0.739E+02 0.327E+03 0.426E+03   -.128E+01 -.154E+02 -.200E+02
   0.221E+03 0.170E+03 -.304E+03   -.252E+03 -.154E+03 0.324E+03   0.303E+02 -.161E+02 -.204E+02
   -.108E+03 0.191E+03 0.393E+03   0.961E+02 -.203E+03 -.424E+03   0.115E+02 0.114E+02 0.314E+02
   -.131E+03 -.283E+03 0.389E+03   0.146E+03 0.286E+03 -.419E+03   -.150E+02 -.250E+01 0.299E+02
   0.945E+02 0.321E+03 -.271E+03   -.106E+03 -.325E+03 0.302E+03   0.117E+02 0.390E+01 -.316E+02
   0.589E+02 0.379E+03 0.264E+03   -.602E+02 -.399E+03 -.275E+03   0.134E+01 0.196E+02 0.112E+02
   0.158E+03 0.883E+02 -.292E+03   -.172E+03 -.968E+02 0.325E+03   0.141E+02 0.850E+01 -.332E+02
   -.873E+02 -.693E+02 0.312E+03   0.105E+03 0.472E+02 -.336E+03   -.181E+02 0.222E+02 0.245E+02
   -.348E+03 -.914E+02 0.453E+03   0.366E+03 0.925E+02 -.478E+03   -.184E+02 -.108E+01 0.249E+02
   -.276E+01 -.203E+03 -.371E+03   0.273E+02 0.208E+03 0.401E+03   -.246E+02 -.475E+01 -.307E+02
   0.874E+02 0.308E+03 0.464E+03   -.940E+02 -.321E+03 -.488E+03   0.660E+01 0.138E+02 0.243E+02
   0.153E+03 -.458E+02 0.326E+03   -.143E+03 0.677E+02 -.344E+03   -.102E+02 -.219E+02 0.176E+02
   -.756E+02 -.582E+02 -.409E+03   0.663E+02 0.383E+02 0.432E+03   0.930E+01 0.200E+02 -.235E+02
   0.275E+03 -.906E+02 0.227E+03   -.275E+03 0.119E+03 -.231E+03   0.631E-01 -.281E+02 0.452E+01
   0.711E+02 0.530E+02 0.309E+03   -.532E+02 -.340E+02 -.324E+03   -.179E+02 -.191E+02 0.149E+02
   -.116E+03 -.292E+02 -.339E+03   0.104E+03 0.912E+01 0.359E+03   0.121E+02 0.201E+02 -.200E+02
   -.251E+03 0.112E+03 -.267E+03   0.250E+03 -.139E+03 0.280E+03   0.464E+00 0.269E+02 -.134E+02
   0.325E+03 -.348E+03 0.121E+03   -.345E+03 0.366E+03 -.130E+03   0.195E+02 -.172E+02 0.898E+01
   0.174E+03 -.381E+03 0.752E+02   -.180E+03 0.403E+03 -.784E+02   0.618E+01 -.214E+02 0.319E+01
   0.515E+02 0.147E+03 -.175E+03   -.415E+02 -.144E+03 0.171E+03   -.101E+02 -.288E+01 0.383E+01
   -.131E+03 -.540E+02 -.202E+03   0.130E+03 0.525E+02 0.198E+03   0.156E+01 0.156E+01 0.405E+01
   0.844E+02 0.148E+03 -.388E+02   -.843E+02 -.139E+03 0.124E+02   -.543E-01 -.902E+01 0.265E+02
   0.293E+03 0.201E+03 -.112E+03   -.315E+03 -.214E+03 0.911E+02   0.219E+02 0.131E+02 0.214E+02
   -.315E+03 -.278E+02 -.769E+02   0.333E+03 0.341E+02 0.518E+02   -.183E+02 -.629E+01 0.251E+02
   -.353E+03 -.329E+02 -.183E+02   0.370E+03 0.466E+02 -.105E+02   -.170E+02 -.137E+02 0.288E+02
   0.115E+03 -.354E+03 -.610E+02   -.122E+03 0.377E+03 0.360E+02   0.631E+01 -.230E+02 0.251E+02
   0.318E+03 0.552E+01 0.429E+02   -.335E+03 -.159E+02 -.152E+02   0.173E+02 0.104E+02 -.278E+02
   0.159E+02 0.165E+03 0.612E+02   -.144E+02 -.172E+03 -.325E+02   -.156E+01 0.628E+01 -.287E+02
   0.346E+03 0.735E+02 0.204E+03   -.365E+03 -.861E+02 -.201E+03   0.192E+02 0.126E+02 -.293E+01
   0.281E+03 0.386E+02 -.408E+00   -.308E+03 -.503E+02 -.298E+01   0.279E+02 0.117E+02 0.338E+01
   -.303E+03 0.357E+03 -.971E+02   0.318E+03 -.376E+03 0.105E+03   -.147E+02 0.191E+02 -.773E+01
   -.160E+03 0.490E+03 -.388E+02   0.164E+03 -.515E+03 0.444E+02   -.491E+01 0.246E+02 -.569E+01
   -.183E+03 -.192E+03 0.745E+02   0.193E+03 0.193E+03 -.487E+02   -.967E+01 -.912E+00 -.259E+02
   -.238E+03 -.234E+03 0.482E+02   0.256E+03 0.248E+03 -.279E+02   -.185E+02 -.149E+02 -.204E+02
   0.455E+02 0.531E+01 -.894E+02   -.555E+02 -.182E+02 0.925E+02   0.100E+02 0.129E+02 -.316E+01
 -----------------------------------------------------------------------------------------------
   -.655E+01 0.177E+01 0.621E+01   0.119E-11 0.182E-11 0.142E-13   0.659E+01 -.160E+01 -.621E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.68576      3.93664      9.59417        -0.059326     -0.006771      0.119022
     -1.31165      5.17528      7.50695        -0.040116      0.020289     -0.004223
     12.14592      2.97442      1.36622         0.028307      0.059514     -0.038738
      3.16570      7.77893      7.76844         0.003696      0.010786      0.015167
      4.00886      3.91314      6.09682        -0.027822      0.009581      0.019126
     -1.28774     10.36642     10.58839        -0.008379     -0.000280     -0.011059
      8.40242      6.70068      3.08405         0.012373     -0.004355     -0.012812
      8.38229      1.53384      3.08976         0.014816      0.004383     -0.047718
      8.56516      9.04012     12.57201        -0.000038     -0.012181     -0.009713
     -3.79176     11.41035     12.39781        -0.012720      0.009223     -0.023943
      5.50768      8.83990     12.39492        -0.010450     -0.027260     -0.071311
      8.52026      9.30868      1.71666        -0.007366      0.002713      0.029885
      1.61290      2.85523      1.42948         0.006873      0.110183      0.087399
     -1.40281      2.56764     12.18216        -0.031556     -0.008700      0.020107
      9.86899      4.22754      3.19454         0.027212      0.000355     -0.039384
      5.43625      1.51407      2.87256         0.019705      0.037302      0.018397
      1.56643      5.10518     10.81787         0.013167      0.015790     -0.011536
      8.61782      1.29264      6.10834         0.012002      0.005603      0.012573
     -1.24523     10.49099      7.50844         0.007045      0.007007      0.010950
      5.46883      6.86560      3.17653         0.014532      0.059470     -0.023803
      1.71478     10.52092     10.81557         0.002137      0.060365      0.021716
     -2.76355      7.82313     10.54858        -0.004898     -0.016702      0.006174
      8.55668      6.47810      6.24075        -0.070273      0.013945      0.023186
     -1.46343      5.06760     10.65064         0.000093      0.015912      0.002907
      5.57817      1.43639      6.10784         0.019630     -0.018865     -0.018756
      5.58386      6.59388      6.33181         0.028560     -0.002145      0.007990
     -2.85086      7.75609      7.37386        -0.004813     -0.014755     -0.041613
      3.81273      4.15113      3.02283        -0.035120     -0.050681     -0.018231
      3.09936      7.75921     10.94594        -0.004610     -0.016417     -0.015075
     10.17829      4.03165      6.31407         0.004479     -0.012294      0.005076
      2.98591      0.15063      1.74647        -0.003624     -0.043328     -0.014802
      1.65198      5.23276      7.56307         0.001135     -0.022733      0.000924
      1.87068     10.41119      7.59971         0.004709     -0.009998     -0.031844
      1.83433      2.52671     12.22920        -0.017171     -0.022764     -0.009505
      5.29671      9.37255      1.56517         0.009562      0.009855     -0.012253
      4.18944     11.67623     12.10653        -0.019402     -0.006398     -0.030070
     10.79088      0.34949      1.36236        -0.015039     -0.007737      0.012785
     12.02726      1.21742      1.35945         0.008610     -0.011287      0.005889
     -1.30832      8.73590     10.43376        -0.005799     -0.001502      0.013088
     -0.08807      5.27522     11.28171         0.017233     -0.006162     -0.001223
     -1.83197      6.58700      6.93090         0.003390      0.000453      0.003935
      2.11030      6.65894      7.15219         0.008618     -0.020831     -0.014647
      6.96977      1.69678      6.67353         0.016878     -0.013442      0.000724
      4.98668     10.43465     11.81875         0.006683      0.005729     -0.004362
      6.73358      9.76672      1.68448         0.004109     -0.007317     -0.005134
     -5.21503     10.45356     12.44499        -0.013901      0.003801      0.002967
      8.55698      3.09820      3.28821         0.011507     -0.001886      0.004785
      5.07286      5.10972      6.35216        -0.000206      0.011336      0.020880
      4.78908      3.13075      2.47546        -0.014175      0.010929      0.006784
      2.33310      8.97255     11.39699         0.004964     -0.015654      0.014180
      0.46336     10.10801      7.13101         0.001636      0.005163     -0.013250
      9.27045      5.04696      7.01369         0.025260     -0.011046      0.003821
      0.31711      2.41857     12.06235        -0.005155      0.022478      0.017827
      2.10854      1.35572      2.13010         0.006050      0.012340      0.009806
      6.92505      6.53202      2.40426         0.001452     -0.010289     -0.007422
     11.19961      3.39234      2.53420         0.021071     -0.014806     -0.001974
     -2.47087     10.83286     11.52664         0.015374     -0.010807     -0.023185
     -1.95710      3.65825     10.90946         0.004228      0.002728     -0.011433
     -2.13807      3.89195      6.99411        -0.012496      0.015411      0.005963
      4.64595      7.36739      7.30760         0.010903      0.027609      0.003117
      5.01767      0.09540      6.51438        -0.016325      0.002595      0.006252
      4.53107      7.74946     11.40263        -0.010006      0.013366     -0.000681
      4.78894      8.38840      2.59913        -0.014263     -0.020742      0.015876
      4.29741      0.26531      2.53994         0.010806     -0.003819      0.005451
     -4.08437      7.60121      6.50156         0.008621     -0.030205      0.023792
      2.33399      3.65727     11.29492         0.030459      0.031697     -0.001271
      2.45745      4.09905      2.36859        -0.008421     -0.049932     -0.035216
      2.85380     11.71718     11.41059         0.006566     -0.020242     -0.009008
      8.79195      8.25560      3.03834         0.008342      0.008216      0.014284
      2.47301     11.64164      6.97061        -0.002513     -0.000640     -0.006370
      2.59891      4.22061      6.90106        -0.010463     -0.017490     -0.000497
     -4.13109      8.27721     11.38842         0.012544      0.001688     -0.006461
      9.59156      0.92894      2.03912        -0.019179      0.008009      0.016458
     -0.05380      3.06667      1.56685         0.000877     -0.019269      0.003383
      0.12860     10.83966     11.21221        -0.004810     -0.007856      0.001318
     -2.42825      6.12973     11.04674         0.011098      0.009384     -0.016968
      0.25616      5.00301      6.95394         0.023063      0.013979      0.024119
      2.77209      9.18686      7.10958        -0.019665      0.010460      0.011202
      4.60423      2.54962      6.71934        -0.003476      0.005035      0.027062
      7.10600      8.44191     12.20571        -0.028957     -0.000556     -0.005856
      4.42655     10.70126      1.93519        -0.008927      0.000120     -0.013499
      2.50749      1.26580     11.77927         0.017588     -0.023408      0.007739
      9.50374      5.72032      2.45805         0.011014     -0.000024     -0.015305
      6.93531      6.66765      6.97489         0.012074     -0.015450     -0.008937
      7.01990      1.16689      2.34584        -0.005499     -0.018007     -0.034801
     -2.14015      9.04838      7.04521         0.009624      0.000895      0.010778
      2.40902      6.49032     11.37970        -0.007653     -0.005390     -0.001102
      4.32006      5.56866      2.99585        -0.006084     -0.012899      0.023433
     11.65771      1.19922     11.93403         0.013406      0.005116     -0.004826
     -4.41227     10.60389      2.04691        -0.003287     -0.030063     -0.004262
      9.68723      2.61566      6.53266        -0.001798     -0.004617     -0.010176
     11.75193      3.27290     13.78601        -0.007871     -0.006833      0.018445
     -1.42982     11.00926      9.09498         0.015522      0.004651      0.008524
     -1.19880      5.17236      9.09493        -0.002182     -0.002185      0.017744
      3.09103      7.74217      9.35797        -0.007824     -0.000176      0.014845
      5.53283      1.67049      4.62808        -0.003465     -0.002309     -0.014274
      4.83739      8.97014      0.17596         0.008164      0.002061      0.031614
      3.31986      0.20656      0.26696        -0.004262      0.008943      0.003513
     10.46673      4.40963      4.89609         0.000518      0.014383      0.005225
      5.41237      7.15300      4.95518         0.000833      0.040271      0.003131
     -3.18809      7.52703      8.81740        -0.005710     -0.001912     -0.002327
      1.64704      5.08606      9.04254        -0.017944      0.002790      0.020720
      3.56871      3.79749      4.56474         0.014053     -0.002317     -0.017492
      3.77096     11.62497     13.66682         0.004662     -0.015508     -0.006925
     -4.81596      8.48476      0.09513         0.007712     -0.013109     -0.002700
      8.61626      0.76615      4.48510         0.010487     -0.003133     -0.009086
      2.03129     10.43779      9.09385        -0.015944     -0.011715     -0.005758
      2.20077      2.92610     13.65538         0.022556      0.003931     -0.028097
      8.18004      6.21304      4.63196         0.002399      0.011357     -0.011142
 -----------------------------------------------------------------------------------
    total drift:                                0.040546      0.168903     -0.000884


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.76504977 eV

  energy  without entropy=    -1002.76504977  energy(sigma->0) =    -1002.76504977
 
 d Force = 0.1845722E-02[ 0.168E-02, 0.201E-02]  d Energy = 0.2020984E-02-0.175E-03
 d Force = 0.1436138E+01[ 0.142E+01, 0.145E+01]  d Ewald  = 0.1584406E+01-0.148E+00


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


    POTLOK:  cpu time      2.3069: real time      2.3131


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


 stress matrix after NEB project (eV)
      0.06078     -0.30502     -0.15693
     -0.30625     -0.02960     -0.07837
     -0.15553     -0.07657      0.17480
  FORCES: max atom, RMS     0.140805    0.035183
  FORCE total and by dimension    0.367320    0.119022
  Stress total and by dimension    0.531762    0.306252
 Conjugate gradient step on ions:
 trial-energy change:   -0.002021  1 .order   -0.001859   -0.002022   -0.001695
  (g-gl).g = 0.794E-02      g.g   = 0.102E-01  gl.gl    = 0.578E-02
 g(Force)  = 0.997E-02   g(Stress)= 0.179E-03 ortho     = 0.488E-03
 gamma     =   1.37391
 trial     =   0.18685
 opt step  =   0.74741  (harmonic =   1.15680) maximal distance =0.01834073
 next E    = -1002.769288   (d E  =  -0.00626)


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


    WAVPRE:  cpu time      0.0194: real time      0.0197
    FEWALD:  cpu time      0.0021: real time      0.0021
    GENKIN:  cpu time      0.0027: real time      0.0029

 real space projection operators:
  total allocation   :      44654.25 KBytes
  max/ min on nodes  :       1763.48        974.63

    ORTHCH:  cpu time      0.1781: real time      0.1785
    POTLOK:  cpu time      2.3144: real time      2.3210
    EDDIAG:  cpu time      0.5419: real time      0.5433
     LOOP+:  cpu time    355.5904: real time    356.5109


--------------------------------------- Ionic step       15  -------------------------------------------




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


    TRIAL :  cpu time      2.6303: real time      2.6380
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6375: real time      2.6452

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) : 0.5327149E-01  (-0.1742674E+01)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1434832 magnetization      -0.0670287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62844.23443991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79534981
  PAW double counting   =     84648.58582867   -92081.93572604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.41617884
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.71177821 eV

  energy without entropy =    -1002.71177821  energy(sigma->0) =    -1002.71177821


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




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


    TRIAL :  cpu time      3.2497: real time      3.2589
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2510: real time      3.2604

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.3754215E-01  (-0.3754209E-01)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1434832 magnetization      -0.0670287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62844.23443991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79534981
  PAW double counting   =     84648.58582867   -92081.93572604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.45372098
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.74932035 eV

  energy without entropy =    -1002.74932035  energy(sigma->0) =    -1002.74932035


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




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


    TRIAL :  cpu time      3.5133: real time      3.5235
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5146: real time      3.5249

 eigenvalue-minimisations  :  3820
 total energy-change (2. order) :-0.7356659E-02  (-0.7356658E-02)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1434832 magnetization      -0.0670287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62844.23443991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79534981
  PAW double counting   =     84648.58582867   -92081.93572604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.46107764
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75667701 eV

  energy without entropy =    -1002.75667701  energy(sigma->0) =    -1002.75667701


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




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


    TRIAL :  cpu time      3.4702: real time      3.4799
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4711: real time      3.4813

 eigenvalue-minimisations  :  3670
 total energy-change (2. order) :-0.1854411E-03  (-0.1854414E-03)
 number of electron     770.9999696 magnetization       1.0000000
 augmentation part      164.1434832 magnetization      -0.0670287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62844.23443991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79534981
  PAW double counting   =     84648.58582867   -92081.93572604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.46126308
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75686245 eV

  energy without entropy =    -1002.75686245  energy(sigma->0) =    -1002.75686245


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




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


    TRIAL :  cpu time      3.4203: real time      3.4307
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1537: real time      0.1541
    --------------------------------------------
      LOOP:  cpu time      3.5753: real time      3.5863

 eigenvalue-minimisations  :  3870
 total energy-change (2. order) :-0.1787435E-04  (-0.1787521E-04)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1449055 magnetization      -0.0666431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62844.23443991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79534981
  PAW double counting   =     84648.58582867   -92081.93572604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.46128096
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75688033 eV

  energy without entropy =    -1002.75688033  energy(sigma->0) =    -1002.75688033


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4460: real time      0.4472
    SETDIJ:  cpu time      1.7597: real time      1.7645
    TRIAL :  cpu time      1.9880: real time      1.9931
    CORREC:  cpu time      3.2125: real time      3.2203
    CHARGE:  cpu time      0.1753: real time      0.1757
    --------------------------------------------
      LOOP:  cpu time      7.5827: real time      7.6020

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6995332E-02  (-0.3120098E-03)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1465447 magnetization      -0.0665515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62840.75389068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.57878833
  PAW double counting   =     84652.46701021   -92085.98891408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.56025753
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76387566 eV

  energy without entropy =    -1002.76387566  energy(sigma->0) =    -1002.76387566


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5166: real time      0.5178
    SETDIJ:  cpu time      1.8761: real time      1.8805
    TRIAL :  cpu time      1.9222: real time      1.9270
    CORREC:  cpu time      3.2245: real time      3.2324
    CHARGE:  cpu time      0.1550: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      7.6954: real time      7.7145

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3084961E-03  (-0.2205479E-02)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1463001 magnetization      -0.0661227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62841.18253768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.60013751
  PAW double counting   =     84652.50773532   -92086.16174003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.02116737
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76418415 eV

  energy without entropy =    -1002.76418415  energy(sigma->0) =    -1002.76418415


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4469: real time      0.4479
    SETDIJ:  cpu time      1.8722: real time      1.8766
    TRIAL :  cpu time      1.9713: real time      1.9762
    CORREC:  cpu time      3.3310: real time      3.3391
    CHARGE:  cpu time      0.1550: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      7.7775: real time      7.7966

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2151402E-02  (-0.5964599E-03)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1515101 magnetization      -0.0662094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.40238996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70230924
  PAW double counting   =     84648.19205439   -92081.43949070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.31220662
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76633556 eV

  energy without entropy =    -1002.76633556  energy(sigma->0) =    -1002.76633556


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




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4649: real time      0.4661
    SETDIJ:  cpu time      1.8384: real time      1.8448
    TRIAL :  cpu time      1.9398: real time      1.9457
    CORREC:  cpu time      3.2674: real time      3.2767
    CHARGE:  cpu time      0.1592: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      7.6708: real time      7.6942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5925544E-03  (-0.3352128E-03)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1511305 magnetization      -0.0665510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62843.48682842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75806147
  PAW double counting   =     84648.05237780   -92081.64437468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.93955238
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76692811 eV

  energy without entropy =    -1002.76692811  energy(sigma->0) =    -1002.76692811


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




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4481: real time      0.4495
    SETDIJ:  cpu time      1.8549: real time      1.8600
    TRIAL :  cpu time      1.9426: real time      1.9484
    CORREC:  cpu time      3.2226: real time      3.2317
    CHARGE:  cpu time      0.1708: real time      0.1713
    --------------------------------------------
      LOOP:  cpu time      7.6398: real time      7.6623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3434754E-03  (-0.4633807E-03)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1525097 magnetization      -0.0669020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62843.16405721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.74788316
  PAW double counting   =     84647.35812379   -92080.79915394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.40345550
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76727159 eV

  energy without entropy =    -1002.76727159  energy(sigma->0) =    -1002.76727159


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




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4588: real time      0.4601
    SETDIJ:  cpu time      1.8458: real time      1.8507
    TRIAL :  cpu time      1.9278: real time      1.9336
    CORREC:  cpu time      3.2321: real time      3.2417
    CHARGE:  cpu time      0.1548: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      7.6203: real time      7.6428

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4654401E-03  (-0.2180798E-03)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1525633 magnetization      -0.0667879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.72555398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72337676
  PAW double counting   =     84647.61797879   -92081.08577887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.79114784
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76773703 eV

  energy without entropy =    -1002.76773703  energy(sigma->0) =    -1002.76773703


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




--------------------------------------- Iteration     15(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5244: real time      0.5258
    SETDIJ:  cpu time      1.8460: real time      1.8511
    TRIAL :  cpu time      1.9563: real time      1.9622
    CORREC:  cpu time      3.4305: real time      3.4404
    CHARGE:  cpu time      0.1566: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      7.9152: real time      7.9382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2036965E-03  (-0.1147975E-03)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1490139 magnetization      -0.0664693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.64845714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71540333
  PAW double counting   =     84648.13388466   -92081.66877727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.79338239
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76794072 eV

  energy without entropy =    -1002.76794072  energy(sigma->0) =    -1002.76794072


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




--------------------------------------- Iteration     15(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5199: real time      0.5213
    SETDIJ:  cpu time      1.8491: real time      1.8541
    TRIAL :  cpu time      1.9330: real time      1.9388
    CORREC:  cpu time      3.2212: real time      3.2305
    CHARGE:  cpu time      0.1668: real time      0.1672
    --------------------------------------------
      LOOP:  cpu time      7.6914: real time      7.7133

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1115451E-03  (-0.1415323E-03)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1444333 magnetization      -0.0661552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.34047080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69969095
  PAW double counting   =     84648.31124145   -92081.70821744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.22368453
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76805227 eV

  energy without entropy =    -1002.76805227  energy(sigma->0) =    -1002.76805227


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




--------------------------------------- Iteration     15(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4643: real time      0.4656
    SETDIJ:  cpu time      1.8526: real time      1.8571
    TRIAL :  cpu time      1.9414: real time      1.9462
    CORREC:  cpu time      3.2331: real time      3.2410
    CHARGE:  cpu time      0.1656: real time      0.1660
    --------------------------------------------
      LOOP:  cpu time      7.6578: real time      7.6774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1392809E-03  (-0.1087797E-03)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1419452 magnetization      -0.0663015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.19082241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68906531
  PAW double counting   =     84648.92475868   -92082.25650762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.42807361
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76819155 eV

  energy without entropy =    -1002.76819155  energy(sigma->0) =    -1002.76819155


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




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


    POTLOK:  cpu time      0.4453: real time      0.4463
    SETDIJ:  cpu time      1.8399: real time      1.8442
    TRIAL :  cpu time      1.9195: real time      1.9244
    CORREC:  cpu time      3.2492: real time      3.2571
    CHARGE:  cpu time      0.1554: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      7.6105: real time      7.6291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1081963E-03  (-0.6390630E-04)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1410287 magnetization      -0.0665855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.11976043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68327150
  PAW double counting   =     84649.34742767   -92082.68995343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.48267315
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76829975 eV

  energy without entropy =    -1002.76829975  energy(sigma->0) =    -1002.76829975


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




--------------------------------------- Iteration     15(  16)  ---------------------------------------


    POTLOK:  cpu time      0.5155: real time      0.5167
    SETDIJ:  cpu time      1.8628: real time      1.8671
    TRIAL :  cpu time      2.0564: real time      2.0616
    CORREC:  cpu time     13.1340: real time     13.1709
    CHARGE:  cpu time      0.1554: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time     17.7254: real time     17.7739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6851130E-04  (-0.4172510E-03)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1509267 magnetization      -0.0681029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62841.90751240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67382032
  PAW double counting   =     84649.23249888   -92082.54549354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.71506961
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76836826 eV

  energy without entropy =    -1002.76836826  energy(sigma->0) =    -1002.76836826


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




--------------------------------------- Iteration     15(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4537: real time      0.4548
    SETDIJ:  cpu time      1.8678: real time      1.8730
    TRIAL :  cpu time      1.9665: real time      1.9723
    CORREC:  cpu time      3.2852: real time      3.2947
    CHARGE:  cpu time      0.1555: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time      7.7299: real time      7.7520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7784663E-03  (-0.5909446E-03)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1475949 magnetization      -0.0674486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62841.64220009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66208027
  PAW double counting   =     84648.37071324   -92082.30361546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.34795585
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76758979 eV

  energy without entropy =    -1002.76758979  energy(sigma->0) =    -1002.76758979


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




--------------------------------------- Iteration     15(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4505: real time      0.4518
    SETDIJ:  cpu time      1.8617: real time      1.8668
    TRIAL :  cpu time      1.9578: real time      1.9638
    CORREC:  cpu time      3.3605: real time      3.3699
    CHARGE:  cpu time      0.1567: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time      7.7885: real time      7.8108

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5791844E-03  (-0.2132163E-03)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1443085 magnetization      -0.0666306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62841.46458055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65588934
  PAW double counting   =     84648.09240459   -92081.79608354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.74918691
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76816897 eV

  energy without entropy =    -1002.76816897  energy(sigma->0) =    -1002.76816897


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




--------------------------------------- Iteration     15(  19)  ---------------------------------------


    POTLOK:  cpu time      0.5124: real time      0.5140
    SETDIJ:  cpu time      1.8540: real time      1.8589
    TRIAL :  cpu time      1.9849: real time      1.9908
    CORREC:  cpu time      3.2948: real time      3.3044
    CHARGE:  cpu time      0.1553: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      7.8025: real time      7.8253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1890729E-03  (-0.9820704E-04)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1424696 magnetization      -0.0662645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62841.55351438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66090608
  PAW double counting   =     84648.08670848   -92081.61064885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.84519748
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76835805 eV

  energy without entropy =    -1002.76835805  energy(sigma->0) =    -1002.76835805


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




--------------------------------------- Iteration     15(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4484: real time      0.4496
    SETDIJ:  cpu time      1.8545: real time      1.8597
    TRIAL :  cpu time      1.9607: real time      1.9666
    CORREC:  cpu time      3.2690: real time      3.2782
    CHARGE:  cpu time      0.1547: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      7.6887: real time      7.7109

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7472580E-04  (-0.9278188E-04)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1404218 magnetization      -0.0661449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62841.69462557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66789239
  PAW double counting   =     84648.14819320   -92081.57963361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.80364728
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76843277 eV

  energy without entropy =    -1002.76843277  energy(sigma->0) =    -1002.76843277


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




--------------------------------------- Iteration     15(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4478: real time      0.4488
    SETDIJ:  cpu time      1.8447: real time      1.8498
    TRIAL :  cpu time      2.0304: real time      2.0363
    CORREC:  cpu time      3.2529: real time      3.2623
    CHARGE:  cpu time      0.1560: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time      7.7331: real time      7.7551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6987774E-04  (-0.4942622E-04)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1398670 magnetization      -0.0663906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62841.84353248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67604701
  PAW double counting   =     84648.14411155   -92081.45099384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.78752300
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76850265 eV

  energy without entropy =    -1002.76850265  energy(sigma->0) =    -1002.76850265


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




--------------------------------------- Iteration     15(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4518: real time      0.4531
    SETDIJ:  cpu time      1.8452: real time      1.8503
    TRIAL :  cpu time      1.9882: real time      1.9941
    CORREC:  cpu time      3.3662: real time      3.3756
    CHARGE:  cpu time      0.1683: real time      0.1689
    --------------------------------------------
      LOOP:  cpu time      7.8210: real time      7.8433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4113156E-04  (-0.2967404E-04)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1406851 magnetization      -0.0666278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62841.86772734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67882948
  PAW double counting   =     84648.00961536   -92081.24325311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.83939628
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76854378 eV

  energy without entropy =    -1002.76854378  energy(sigma->0) =    -1002.76854378


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




--------------------------------------- Iteration     15(  23)  ---------------------------------------


    POTLOK:  cpu time      0.5059: real time      0.5073
    SETDIJ:  cpu time      1.8480: real time      1.8531
    TRIAL :  cpu time      2.0016: real time      2.0077
    CORREC:  cpu time      3.3003: real time      3.3096
    CHARGE:  cpu time      0.1550: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      7.8122: real time      7.8344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2344169E-04  (-0.3094767E-04)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1426718 magnetization      -0.0667961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62841.96472737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68411840
  PAW double counting   =     84647.98565959   -92081.23947796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.72752798
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76856722 eV

  energy without entropy =    -1002.76856722  energy(sigma->0) =    -1002.76856722


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




--------------------------------------- Iteration     15(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4491: real time      0.4503
    SETDIJ:  cpu time      1.8467: real time      1.8519
    TRIAL :  cpu time      1.9691: real time      1.9751
    CORREC:  cpu time      3.2527: real time      3.2621
    CHARGE:  cpu time      0.1594: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time      7.6780: real time      7.7006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2895029E-04  (-0.3074807E-04)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1444501 magnetization      -0.0665945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.13294496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69268817
  PAW double counting   =     84647.99691507   -92081.32821539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.49042716
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76859617 eV

  energy without entropy =    -1002.76859617  energy(sigma->0) =    -1002.76859617


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




--------------------------------------- Iteration     15(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4644: real time      0.4657
    SETDIJ:  cpu time      1.8554: real time      1.8604
    TRIAL :  cpu time      1.9724: real time      1.9784
    CORREC:  cpu time      3.2706: real time      3.2799
    CHARGE:  cpu time      0.1569: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time      7.7206: real time      7.7430

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2955683E-04  (-0.9317125E-05)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1454208 magnetization      -0.0664343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.17438351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69636029
  PAW double counting   =     84647.85740463   -92081.21591910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.42547613
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76862573 eV

  energy without entropy =    -1002.76862573  energy(sigma->0) =    -1002.76862573


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




--------------------------------------- Iteration     15(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4476: real time      0.4490
    SETDIJ:  cpu time      1.9070: real time      1.9123
    TRIAL :  cpu time      2.0184: real time      2.0245
    CORREC:  cpu time      3.3824: real time      3.3908
    CHARGE:  cpu time      0.1559: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time      7.9123: real time      7.9341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8319053E-05  (-0.6083572E-05)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1455931 magnetization      -0.0663732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.27131501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70095969
  PAW double counting   =     84647.91810106   -92081.31810093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.29166697
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76863405 eV

  energy without entropy =    -1002.76863405  energy(sigma->0) =    -1002.76863405


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




--------------------------------------- Iteration     15(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4489: real time      0.4499
    SETDIJ:  cpu time      1.8555: real time      1.8599
    TRIAL :  cpu time      2.0302: real time      2.0353
    CORREC:  cpu time      3.2451: real time      3.2531
    CHARGE:  cpu time      0.1545: real time      0.1549
    --------------------------------------------
      LOOP:  cpu time      7.7353: real time      7.7545

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5119582E-05  (-0.5350034E-05)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1450224 magnetization      -0.0663857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.32921405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70341832
  PAW double counting   =     84647.99957495   -92081.41229932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.22350718
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76863917 eV

  energy without entropy =    -1002.76863917  energy(sigma->0) =    -1002.76863917


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




--------------------------------------- Iteration     15(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4694: real time      0.4705
    SETDIJ:  cpu time      1.8823: real time      1.8868
    TRIAL :  cpu time      1.9857: real time      1.9906
    CORREC:  cpu time      3.2720: real time      3.2799
    CHARGE:  cpu time      0.1560: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time      7.7664: real time      7.7856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4902235E-05  (-0.3921332E-05)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1446633 magnetization      -0.0664237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.31865045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70283056
  PAW double counting   =     84648.04898261   -92081.43171473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.26348016
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76864407 eV

  energy without entropy =    -1002.76864407  energy(sigma->0) =    -1002.76864407


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




--------------------------------------- Iteration     15(  29)  ---------------------------------------


    POTLOK:  cpu time      0.5067: real time      0.5079
    SETDIJ:  cpu time      1.8575: real time      1.8618
    TRIAL :  cpu time      1.9379: real time      1.9428
    CORREC:  cpu time      3.2412: real time      3.2491
    CHARGE:  cpu time      0.1552: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time      7.6998: real time      7.7186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3810535E-05  (-0.3673535E-05)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1441450 magnetization      -0.0664792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.29717752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70168005
  PAW double counting   =     84648.07066625   -92081.43804240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.29916236
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76864788 eV

  energy without entropy =    -1002.76864788  energy(sigma->0) =    -1002.76864788


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




--------------------------------------- Iteration     15(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4632: real time      0.4643
    SETDIJ:  cpu time      1.8687: real time      1.8731
    TRIAL :  cpu time      2.0035: real time      2.0085
    CORREC:  cpu time      2.9205: real time      2.9274
    CHARGE:  cpu time      0.1552: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time      7.4122: real time      7.4300

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3949375E-05  ( 0.7532979E-03)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1440553 magnetization      -0.0664552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.27682432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70026747
  PAW double counting   =     84648.13843119   -92081.48960049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.33431378
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76865183 eV

  energy without entropy =    -1002.76865183  energy(sigma->0) =    -1002.76865183


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




--------------------------------------- Iteration     15(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4715: real time      0.4769
    SETDIJ:  cpu time      1.8483: real time      1.8551
    TRIAL :  cpu time      1.9326: real time      1.9375
    CORREC:  cpu time      2.7338: real time      2.7403
    CHARGE:  cpu time      0.1562: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      7.1440: real time      7.1677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3711219E-05  ( 0.2540197E-05)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1439315 magnetization      -0.0664349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.26878854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69969385
  PAW double counting   =     84648.16363473   -92081.51349132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.34309236
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76865554 eV

  energy without entropy =    -1002.76865554  energy(sigma->0) =    -1002.76865554


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




--------------------------------------- Iteration     15(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4490: real time      0.4501
    SETDIJ:  cpu time      1.8489: real time      1.8533
    TRIAL :  cpu time      1.9554: real time      1.9603
    CORREC:  cpu time      3.2460: real time      3.2539
    CHARGE:  cpu time      0.1606: real time      0.1610
    --------------------------------------------
      LOOP:  cpu time      7.6611: real time      7.6798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3465480E-05  (-0.2698423E-05)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1438005 magnetization      -0.0664651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.25525915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69881961
  PAW double counting   =     84648.19453585   -92081.54184922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.35829420
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76865901 eV

  energy without entropy =    -1002.76865901  energy(sigma->0) =    -1002.76865901


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




--------------------------------------- Iteration     15(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4655: real time      0.4666
    SETDIJ:  cpu time      1.8421: real time      1.8464
    TRIAL :  cpu time      1.9990: real time      2.0040
    CORREC:  cpu time      2.7440: real time      2.7505
    CHARGE:  cpu time      0.1570: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time      7.2090: real time      7.2263

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2906760E-05  ( 0.6196095E-05)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1436754 magnetization      -0.0664526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.23682240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69760236
  PAW double counting   =     84648.24248813   -92081.58916716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.37615094
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76866192 eV

  energy without entropy =    -1002.76866192  energy(sigma->0) =    -1002.76866192


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




--------------------------------------- Iteration     15(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4492: real time      0.4503
    SETDIJ:  cpu time      1.8547: real time      1.8591
    TRIAL :  cpu time      1.9935: real time      1.9985
    CORREC:  cpu time      3.3751: real time      3.3833
    CHARGE:  cpu time      0.1551: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      7.8286: real time      7.8480

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3617257E-05  (-0.9877430E-06)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1437235 magnetization      -0.0664411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.21648812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69642765
  PAW double counting   =     84648.27058429   -92081.61367843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.39889902
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76866553 eV

  energy without entropy =    -1002.76866553  energy(sigma->0) =    -1002.76866553


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




--------------------------------------- Iteration     15(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4581
    SETDIJ:  cpu time      1.8530: real time      1.8594
    TRIAL :  cpu time      2.0527: real time      2.0589
    CORREC:  cpu time      2.8039: real time      2.8117
    CHARGE:  cpu time      0.1688: real time      0.1692
    --------------------------------------------
      LOOP:  cpu time      7.3366: real time      7.3588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9887008E-06  ( 0.1502902E-05)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1436274 magnetization      -0.0664137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.22461712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69666747
  PAW double counting   =     84648.29199023   -92081.64108048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.38501472
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76866652 eV

  energy without entropy =    -1002.76866652  energy(sigma->0) =    -1002.76866652


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




--------------------------------------- Iteration     15(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4478: real time      0.4491
    SETDIJ:  cpu time      1.8376: real time      1.8427
    TRIAL :  cpu time      1.9930: real time      1.9991
    CORREC:  cpu time      2.7624: real time      2.7698
    CHARGE:  cpu time      0.1574: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time      7.1992: real time      7.2203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2529006E-05  ( 0.1427538E-04)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1436468 magnetization      -0.0664246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.20425757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69572416
  PAW double counting   =     84648.28882806   -92081.63115556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.41119623
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76866905 eV

  energy without entropy =    -1002.76866905  energy(sigma->0) =    -1002.76866905


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




--------------------------------------- Iteration     15(  37)  ---------------------------------------


    POTLOK:  cpu time      0.5110: real time      0.5124
    SETDIJ:  cpu time      1.8457: real time      1.8507
    TRIAL :  cpu time      1.9648: real time      1.9706
    CORREC:  cpu time      3.2628: real time      3.2723
    CHARGE:  cpu time      0.1564: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      7.7418: real time      7.7641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1467459E-05  (-0.2045915E-05)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1434761 magnetization      -0.0664302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.20609094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69567402
  PAW double counting   =     84648.31129766   -92081.65795180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.40498756
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76867052 eV

  energy without entropy =    -1002.76867052  energy(sigma->0) =    -1002.76867052


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




--------------------------------------- Iteration     15(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4476: real time      0.4489
    SETDIJ:  cpu time      1.8662: real time      1.8714
    TRIAL :  cpu time      2.0763: real time      2.0824
    CORREC:  cpu time      3.3745: real time      3.3842
    CHARGE:  cpu time      0.1657: real time      0.1661
    --------------------------------------------
      LOOP:  cpu time      7.9316: real time      7.9544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1219436E-05  (-0.3321340E-05)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1436401 magnetization      -0.0664477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.17223051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69426028
  PAW double counting   =     84648.28908842   -92081.62177787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.45139772
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76866930 eV

  energy without entropy =    -1002.76866930  energy(sigma->0) =    -1002.76866930


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




--------------------------------------- Iteration     15(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4895: real time      0.4910
    SETDIJ:  cpu time      1.8429: real time      1.8480
    TRIAL :  cpu time      1.9616: real time      1.9679
    CORREC:  cpu time      2.8046: real time      2.8122
    CHARGE:  cpu time      0.1568: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time      7.2565: real time      7.2780

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2622604E-05  ( 0.5424444E-04)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1435551 magnetization      -0.0664223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.20353102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69548473
  PAW double counting   =     84648.32855359   -92081.67721157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.40535574
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76867192 eV

  energy without entropy =    -1002.76867192  energy(sigma->0) =    -1002.76867192


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




--------------------------------------- Iteration     15(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4522: real time      0.4532
    SETDIJ:  cpu time      1.8445: real time      1.8497
    TRIAL :  cpu time      2.0437: real time      2.0501
    CORREC:  cpu time      3.2931: real time      3.3026
    CHARGE:  cpu time      0.1741: real time      0.1745
    --------------------------------------------
      LOOP:  cpu time      7.8090: real time      7.8316

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1271634E-05  (-0.3928820E-06)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1435801 magnetization      -0.0664077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.18688338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69480912
  PAW double counting   =     84648.31290262   -92081.65378700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.42910265
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76867319 eV

  energy without entropy =    -1002.76867319  energy(sigma->0) =    -1002.76867319


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




--------------------------------------- Iteration     15(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4638: real time      0.4652
    SETDIJ:  cpu time      1.8412: real time      1.8464
    TRIAL :  cpu time      2.0258: real time      2.0319
    CORREC:  cpu time      3.2463: real time      3.2554
    CHARGE:  cpu time      0.1681: real time      0.1686
    --------------------------------------------
      LOOP:  cpu time      7.7466: real time      7.7689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3944297E-06  (-0.4089469E-06)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1436082 magnetization      -0.0664086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.19094354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69493595
  PAW double counting   =     84648.32645593   -92081.67062518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.42188484
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76867359 eV

  energy without entropy =    -1002.76867359  energy(sigma->0) =    -1002.76867359


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




--------------------------------------- Iteration     15(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4673: real time      0.4687
    SETDIJ:  cpu time      1.8334: real time      1.8385
    TRIAL :  cpu time      1.9814: real time      1.9869
    CORREC:  cpu time      3.3223: real time      3.3320
    CHARGE:  cpu time      0.1769: real time      0.1773
    --------------------------------------------
      LOOP:  cpu time      7.7824: real time      7.8047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2793095E-06  (-0.6757038E-06)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1435504 magnetization      -0.0664189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.19576916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69510531
  PAW double counting   =     84648.33900268   -92081.68660509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.41379570
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76867387 eV

  energy without entropy =    -1002.76867387  energy(sigma->0) =    -1002.76867387


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




--------------------------------------- Iteration     15(  43)  ---------------------------------------


    POTLOK:  cpu time      0.5257: real time      0.5273
    SETDIJ:  cpu time      1.8342: real time      1.8391
    TRIAL :  cpu time      1.9372: real time      1.9430
    CORREC:  cpu time      3.2283: real time      3.2377
    CHARGE:  cpu time      0.1553: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time      7.6820: real time      7.7042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6935443E-06  (-0.6493799E-06)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1435171 magnetization      -0.0664391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.18376573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69460987
  PAW double counting   =     84648.33568417   -92081.67896149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.42962948
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76867456 eV

  energy without entropy =    -1002.76867456  energy(sigma->0) =    -1002.76867456


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




--------------------------------------- Iteration     15(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4552: real time      0.4565
    SETDIJ:  cpu time      1.8544: real time      1.8594
    TRIAL :  cpu time      1.9345: real time      1.9403
    CORREC:  cpu time      3.2577: real time      3.2671
    CHARGE:  cpu time      0.1545: real time      0.1549
    --------------------------------------------
      LOOP:  cpu time      7.6574: real time      7.6797

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7076160E-06  (-0.1437278E-05)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1435502 magnetization      -0.0664577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.17611194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69428209
  PAW double counting   =     84648.34367549   -92081.68562090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.43828810
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76867527 eV

  energy without entropy =    -1002.76867527  energy(sigma->0) =    -1002.76867527


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




--------------------------------------- Iteration     15(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4589: real time      0.4603
    SETDIJ:  cpu time      1.8418: real time      1.8469
    TRIAL :  cpu time      1.9161: real time      1.9219
    CORREC:  cpu time      2.7505: real time      2.7579
    CHARGE:  cpu time      0.1555: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time      7.1242: real time      7.1447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1454988E-05  ( 0.4593136E-06)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1434766 magnetization      -0.0664237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.18039805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69441126
  PAW double counting   =     84648.38112051   -92081.72963672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.42756182
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76867672 eV

  energy without entropy =    -1002.76867672  energy(sigma->0) =    -1002.76867672


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




--------------------------------------- Iteration     15(  46)  ---------------------------------------


    POTLOK:  cpu time      0.5117: real time      0.5129
    SETDIJ:  cpu time      1.8428: real time      1.8479
    TRIAL :  cpu time      1.9900: real time      1.9960
    CORREC:  cpu time     13.1712: real time     13.2098
    CHARGE:  cpu time      0.1557: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time     17.6730: real time     17.7243

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1774140E-05  (-0.7017932E-05)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1430978 magnetization      -0.0661086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.16512495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69379220
  PAW double counting   =     84648.38433345   -92081.72790594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.44716136
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76867850 eV

  energy without entropy =    -1002.76867850  energy(sigma->0) =    -1002.76867850


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




--------------------------------------- Iteration     15(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4616: real time      0.4629
    SETDIJ:  cpu time      1.8550: real time      1.8601
    TRIAL :  cpu time      1.9502: real time      1.9560
    CORREC:  cpu time      3.2878: real time      3.2971
    CHARGE:  cpu time      0.1549: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      7.7106: real time      7.7329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1771802E-04  (-0.1349270E-04)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1435610 magnetization      -0.0663194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.08870665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69079889
  PAW double counting   =     84648.40783324   -92081.72550792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.54646645
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76866078 eV

  energy without entropy =    -1002.76866078  energy(sigma->0) =    -1002.76866078


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




--------------------------------------- Iteration     15(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4484: real time      0.4497
    SETDIJ:  cpu time      1.8789: real time      1.8841
    TRIAL :  cpu time      1.9256: real time      1.9314
    CORREC:  cpu time      3.3422: real time      3.3518
    CHARGE:  cpu time      0.1750: real time      0.1754
    --------------------------------------------
      LOOP:  cpu time      7.7715: real time      7.7939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1143767E-04  (-0.3792295E-05)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1432604 magnetization      -0.0663405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.17901704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69442030
  PAW double counting   =     84648.50872353   -92081.87034279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.41584432
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76867222 eV

  energy without entropy =    -1002.76867222  energy(sigma->0) =    -1002.76867222


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




--------------------------------------- Iteration     15(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4719: real time      0.4732
    SETDIJ:  cpu time      2.0463: real time      2.0519
    TRIAL :  cpu time      1.9757: real time      1.9817
    CORREC:  cpu time      3.3669: real time      3.3799
    CHARGE:  cpu time      0.1555: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time      8.0177: real time      8.0441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4239686E-05  (-0.2888352E-06)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1433134 magnetization      -0.0663565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.12267424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69225596
  PAW double counting   =     84648.43170204   -92081.76367859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.49966973
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76867646 eV

  energy without entropy =    -1002.76867646  energy(sigma->0) =    -1002.76867646


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




--------------------------------------- Iteration     15(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4524: real time      0.4535
    SETDIJ:  cpu time      1.8512: real time      1.8555
    TRIAL :  cpu time      1.9402: real time      1.9451
    CORREC:  cpu time      3.2588: real time      3.2667
    CHARGE:  cpu time      0.1548: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      7.6588: real time      7.6774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1739827E-06  (-0.2949898E-06)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1433844 magnetization      -0.0663698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.13364882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69270793
  PAW double counting   =     84648.44118932   -92081.77785164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.48446118
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76867628 eV

  energy without entropy =    -1002.76867628  energy(sigma->0) =    -1002.76867628


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




--------------------------------------- Iteration     15(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4512: real time      0.4523
    SETDIJ:  cpu time      1.8686: real time      1.8730
    TRIAL :  cpu time      1.9849: real time      1.9898
    CORREC:  cpu time      3.2385: real time      3.2464
    CHARGE:  cpu time      0.1559: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time      7.7002: real time      7.7192

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2442248E-06  (-0.8407496E-06)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1433452 magnetization      -0.0663502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.14824548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69330370
  PAW double counting   =     84648.45445953   -92081.79743735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.46414454
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76867604 eV

  energy without entropy =    -1002.76867604  energy(sigma->0) =    -1002.76867604


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




--------------------------------------- Iteration     15(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4473: real time      0.4484
    SETDIJ:  cpu time      1.8859: real time      1.8904
    TRIAL :  cpu time      1.9439: real time      1.9488
    CORREC:  cpu time      3.3581: real time      3.3663
    CHARGE:  cpu time      0.1563: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      7.7927: real time      7.8120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8002535E-06  (-0.7341961E-06)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1433651 magnetization      -0.0663414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.14345884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69316263
  PAW double counting   =     84648.43670799   -92081.77452239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.47395433
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76867684 eV

  energy without entropy =    -1002.76867684  energy(sigma->0) =    -1002.76867684


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




--------------------------------------- Iteration     15(  53)  ---------------------------------------


    POTLOK:  cpu time      0.5113: real time      0.5125
    SETDIJ:  cpu time      1.8728: real time      1.8772
    TRIAL :  cpu time      2.0049: real time      2.0099
    CORREC:  cpu time      3.2844: real time      3.2925
    CHARGE:  cpu time      0.1551: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time      7.8298: real time      7.8491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5079346E-06  (-0.4877818E-06)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1434128 magnetization      -0.0663478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.15066853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69350645
  PAW double counting   =     84648.43054922   -92081.76853094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.46692163
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76867735 eV

  energy without entropy =    -1002.76867735  energy(sigma->0) =    -1002.76867735


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




--------------------------------------- Iteration     15(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4516: real time      0.4527
    SETDIJ:  cpu time      1.8569: real time      1.8613
    TRIAL :  cpu time      1.9894: real time      1.9944
    CORREC:  cpu time      3.2995: real time      3.3075
    CHARGE:  cpu time      0.1554: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time      7.7539: real time      7.7730

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5571928E-07  (-0.4181608E-06)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1434166 magnetization      -0.0663577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.16164762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69396918
  PAW double counting   =     84648.43609023   -92081.77772863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.45274865
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76867740 eV

  energy without entropy =    -1002.76867740  energy(sigma->0) =    -1002.76867740


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




--------------------------------------- Iteration     15(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4465: real time      0.4476
    SETDIJ:  cpu time      1.8569: real time      1.8613
    TRIAL :  cpu time      1.9763: real time      1.9812
    CORREC:  cpu time      3.2983: real time      3.3063
    CHARGE:  cpu time      0.1560: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time      7.7350: real time      7.7541

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3389869E-06  (-0.2266589E-06)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1434186 magnetization      -0.0663665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.16281146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69401748
  PAW double counting   =     84648.43627050   -92081.77809769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.45144468
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76867774 eV

  energy without entropy =    -1002.76867774  energy(sigma->0) =    -1002.76867774


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




--------------------------------------- Iteration     15(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4499: real time      0.4510
    SETDIJ:  cpu time      1.8460: real time      1.8503
    TRIAL :  cpu time      1.9576: real time      1.9625
    CORREC:  cpu time      3.2678: real time      3.2758
    CHARGE:  cpu time      0.1553: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      7.6772: real time      7.6992

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1370063E-06  (-0.2087564E-06)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1434196 magnetization      -0.0663669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.16375073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69405797
  PAW double counting   =     84648.43575693   -92081.77751431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.45061584
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76867788 eV

  energy without entropy =    -1002.76867788  energy(sigma->0) =    -1002.76867788


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




--------------------------------------- Iteration     15(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4473: real time      0.4483
    SETDIJ:  cpu time      1.8786: real time      1.8830
    TRIAL :  cpu time      1.9992: real time      2.0042
    CORREC:  cpu time      3.2455: real time      3.2536
    CHARGE:  cpu time      0.1550: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      7.7263: real time      7.7459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2101733E-06  (-0.1562757E-06)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1434246 magnetization      -0.0663686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.16464263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69409481
  PAW double counting   =     84648.43516310   -92081.77673337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.44994810
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76867809 eV

  energy without entropy =    -1002.76867809  energy(sigma->0) =    -1002.76867809


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




--------------------------------------- Iteration     15(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4495: real time      0.4506
    SETDIJ:  cpu time      1.8568: real time      1.8611
    TRIAL :  cpu time      1.9928: real time      1.9977
    CORREC:  cpu time      3.2851: real time      3.2933
    CHARGE:  cpu time      0.1748: real time      0.1755
    --------------------------------------------
      LOOP:  cpu time      7.7599: real time      7.7795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1278677E-06  (-0.2484360E-06)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1434185 magnetization      -0.0663679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.16608376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69415269
  PAW double counting   =     84648.43562834   -92081.77745907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.44830452
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76867822 eV

  energy without entropy =    -1002.76867822  energy(sigma->0) =    -1002.76867822


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




--------------------------------------- Iteration     15(  59)  ---------------------------------------


    POTLOK:  cpu time      0.5109: real time      0.5122
    SETDIJ:  cpu time      1.8519: real time      1.8569
    TRIAL :  cpu time      1.9269: real time      1.9327
    CORREC:  cpu time      3.2546: real time      3.2639
    CHARGE:  cpu time      0.1557: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      7.7008: real time      7.7231

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2812594E-06  (-0.1064264E-06)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1434314 magnetization      -0.0663706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.16568521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69413778
  PAW double counting   =     84648.43327570   -92081.77420705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.44958782
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76867850 eV

  energy without entropy =    -1002.76867850  energy(sigma->0) =    -1002.76867850


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




--------------------------------------- Iteration     15(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4469: real time      0.4482
    SETDIJ:  cpu time      1.8661: real time      1.8712
    TRIAL :  cpu time      1.9685: real time      1.9743
    CORREC:  cpu time      2.8189: real time      2.8263
    CHARGE:  cpu time      0.1558: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time      7.2574: real time      7.2777

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1743319E-07  ( 0.1744143E-05)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1434110 magnetization      -0.0663682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.16835736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69424368
  PAW double counting   =     84648.43593814   -92081.77801137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.44587970
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76867851 eV

  energy without entropy =    -1002.76867851  energy(sigma->0) =    -1002.76867851


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




--------------------------------------- Iteration     15(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4478: real time      0.4488
    SETDIJ:  cpu time      1.8490: real time      1.8534
    TRIAL :  cpu time      2.0590: real time      2.0642
    CORREC:  cpu time      3.2386: real time      3.2465
    CHARGE:  cpu time      0.1564: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time      7.7523: real time      7.7713

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3443711E-06  (-0.3595637E-07)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1434275 magnetization      -0.0663705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.16496273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69411066
  PAW double counting   =     84648.43065220   -92081.77054558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.45132152
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76867886 eV

  energy without entropy =    -1002.76867886  energy(sigma->0) =    -1002.76867886


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




--------------------------------------- Iteration     15(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4605: real time      0.4615
    SETDIJ:  cpu time      1.8720: real time      1.8764
    TRIAL :  cpu time      1.9619: real time      1.9668
    CORREC:  cpu time      3.3121: real time      3.3203
    CHARGE:  cpu time      0.1677: real time      0.1681
    --------------------------------------------
      LOOP:  cpu time      7.7755: real time      7.7944

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7616472E-07  (-0.1210231E-06)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1434340 magnetization      -0.0663725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.16822016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69423908
  PAW double counting   =     84648.43432734   -92081.77577007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.44664307
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76867878 eV

  energy without entropy =    -1002.76867878  energy(sigma->0) =    -1002.76867878


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




--------------------------------------- Iteration     15(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4595: real time      0.4606
    SETDIJ:  cpu time      1.8820: real time      1.8865
    TRIAL :  cpu time      1.9723: real time      1.9772
    CORREC:  cpu time      2.7365: real time      2.7429
    CHARGE:  cpu time      0.1562: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time      7.2077: real time      7.2250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1016015E-06  ( 0.6388960E-06)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1434175 magnetization      -0.0663695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.16982708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69430308
  PAW double counting   =     84648.43526933   -92081.77715953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.44465279
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76867888 eV

  energy without entropy =    -1002.76867888  energy(sigma->0) =    -1002.76867888


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




--------------------------------------- Iteration     15(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4459: real time      0.4469
    SETDIJ:  cpu time      1.8951: real time      1.8996
    TRIAL :  cpu time      1.9888: real time      1.9938
    CORREC:  cpu time      3.5247: real time      3.5333
    CHARGE:  cpu time      0.1714: real time      0.1718
    --------------------------------------------
      LOOP:  cpu time      8.0267: real time      8.0467

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3086316E-06  (-0.2704684E-07)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1434312 magnetization      -0.0663721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.16710363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69419639
  PAW double counting   =     84648.43088627   -92081.77099857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.44904776
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76867919 eV

  energy without entropy =    -1002.76867919  energy(sigma->0) =    -1002.76867919


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




--------------------------------------- Iteration     15(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4857: real time      0.4869
    SETDIJ:  cpu time      1.8551: real time      1.8606
    TRIAL :  cpu time      1.9765: real time      1.9815
    CORREC:  cpu time      3.2532: real time      3.2611
    CHARGE:  cpu time      0.1548: real time      0.1552
    --------------------------------------------
      LOOP:  cpu time      7.7262: real time      7.7466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6961636E-07  (-0.1087541E-06)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1434368 magnetization      -0.0663748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.16979760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69430271
  PAW double counting   =     84648.43392226   -92081.77532017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.44517442
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76867912 eV

  energy without entropy =    -1002.76867912  energy(sigma->0) =    -1002.76867912


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




--------------------------------------- Iteration     15(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4489: real time      0.4499
    SETDIJ:  cpu time      1.8868: real time      1.8913
    TRIAL :  cpu time      1.9433: real time      1.9481
    CORREC:  cpu time      2.7732: real time      2.7797
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.2116: real time      7.2293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9743962E-07  ( 0.2139839E-06)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1434221 magnetization      -0.0663690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.17120559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69435906
  PAW double counting   =     84648.43465114   -92081.77642776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.44344418
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76867922 eV

  energy without entropy =    -1002.76867922  energy(sigma->0) =    -1002.76867922


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




--------------------------------------- Iteration     15(  67)  ---------------------------------------


    POTLOK:  cpu time      0.5133: real time      0.5145
    SETDIJ:  cpu time      1.8751: real time      1.8795
    TRIAL :  cpu time      1.9255: real time      1.9303
    CORREC:  cpu time      3.2552: real time      3.2631
    CHARGE:  cpu time      0.1553: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      7.7252: real time      7.7443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2954766E-06  (-0.2055729E-07)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1434325 magnetization      -0.0663726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.16874428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69426201
  PAW double counting   =     84648.43062764   -92081.77081813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.44739485
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76867952 eV

  energy without entropy =    -1002.76867952  energy(sigma->0) =    -1002.76867952


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




--------------------------------------- Iteration     15(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4882: real time      0.4894
    SETDIJ:  cpu time      1.8577: real time      1.8621
    TRIAL :  cpu time      1.9768: real time      1.9817
    CORREC:  cpu time      3.3530: real time      3.3612
    EDDIAG:  cpu time      0.5668: real time      0.5682
    CHARGE:  cpu time      0.1552: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time      8.3988: real time      8.4194

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6511982E-07  (-0.4324322E-07)
 number of electron     770.9999742 magnetization       1.0000000
 augmentation part      164.1434392 magnetization      -0.0663757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1016.92850945
  Ewald energy   TEWEN  =     -6906.71196295
  -Hartree energ DENC   =    -62842.17079393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69434304
  PAW double counting   =     84648.43293785   -92081.77410949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21624.44444502
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76867945 eV

  energy without entropy =    -1002.76867945  energy(sigma->0) =    -1002.76867945


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


  average scaling for gradient   0.1735


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.2817       2 -54.7851       3 -51.7586       4 -55.1615       5 -55.1331
       6 -50.6777       7 -50.6115       8 -52.0081       9 -50.2501      10-103.6590
      11-105.1314      12-103.9456      13-104.8618      14-105.3272      15-103.8935
      16-105.2199      17-106.2554      18-105.7346      19-105.4296      20-105.4399
      21-105.2524      22-104.2868      23-105.4329      24 -85.3027      25 -85.4601
      26 -86.3182      27 -85.2262      28 -85.3493      29 -85.6303      30 -85.2448
      31 -83.8228      32 -87.1918      33 -85.5390      34 -84.4280      35 -85.2506
      36 -85.4636      37 -86.2178      38-125.9784      39-122.8920      40-125.5965
      41-126.5056      42-127.7301      43-125.5249      44-125.3753      45-124.9446
      46-122.3288      47-123.3160      48-127.3174      49-125.3176      50-125.5521
      51-125.5361      52-125.3325      53-124.8803      54-124.2562      55-123.0328
      56-123.2511      57-122.5147      58-125.3457      59-126.5262      60-127.2833
      61-125.4394      62-125.4619      63-125.2727      64-124.2900      65-125.2567
      66-125.1323      67-125.1660      68-125.3710      69-122.5446      70-125.5296
      71-127.7141      72-122.4896      73-126.1839      74-123.5846      75-123.0407
      76-124.9768      77-127.5486      78-126.8409      79-126.7163      80-122.7862
      81-126.9140      82-124.2890      83-122.5287      84-125.9161      85-123.5565
      86-125.3838      87-125.7900      88-125.4738      89-125.4944      90-124.0234
      91-125.5323      92-123.6672      93-123.1031      94-126.7209      95-127.0678
      96-125.4104      97-125.3317      98-123.9670      99-124.9018     100-125.9704
     101-124.9825     102-126.8260     103-126.6812     104-127.0401     105-122.2459
     106-123.8128     107-125.5790     108-124.7338     109-123.2663
 
 
 
 E-fermi :   0.4005     XC(G=0):  -6.8042     alpha+bet : -6.2476

 Fermi energy:         0.4004617217

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1119      1.00000
      2    -141.0924      1.00000
      3    -140.7340      1.00000
      4    -137.9415      1.00000
      5    -137.6823      1.00000
      6    -136.6103      1.00000
      7    -136.5387      1.00000
      8    -136.1805      1.00000
      9    -113.5204      1.00000
     10    -107.0798      1.00000
     11    -106.5592      1.00000
     12    -106.2646      1.00000
     13    -106.2552      1.00000
     14    -106.2541      1.00000
     15    -106.1523      1.00000
     16    -106.0721      1.00000
     17    -106.0410      1.00000
     18    -105.9532      1.00000
     19    -105.6852      1.00000
     20    -105.1093      1.00000
     21    -104.7716      1.00000
     22    -104.7165      1.00000
     23    -104.4804      1.00000
     24     -95.3549      1.00000
     25     -95.3422      1.00000
     26     -95.3330      1.00000
     27     -95.3108      1.00000
     28     -95.3068      1.00000
     29     -95.2833      1.00000
     30     -94.9822      1.00000
     31     -94.9508      1.00000
     32     -94.9304      1.00000
     33     -92.2356      1.00000
     34     -92.1254      1.00000
     35     -92.1110      1.00000
     36     -91.9798      1.00000
     37     -91.8622      1.00000
     38     -91.8483      1.00000
     39     -90.8329      1.00000
     40     -90.8257      1.00000
     41     -90.8143      1.00000
     42     -90.7847      1.00000
     43     -90.7521      1.00000
     44     -90.7224      1.00000
     45     -90.4064      1.00000
     46     -90.3976      1.00000
     47     -90.3836      1.00000
     48     -69.4971      1.00000
     49     -69.4367      1.00000
     50     -69.4209      1.00000
     51     -66.8521      1.00000
     52     -66.7985      1.00000
     53     -66.7730      1.00000
     54     -66.3102      1.00000
     55     -66.2989      1.00000
     56     -66.2532      1.00000
     57     -66.0397      1.00000
     58     -66.0139      1.00000
     59     -66.0114      1.00000
     60     -65.9952      1.00000
     61     -65.9938      1.00000
     62     -65.9922      1.00000
     63     -65.9429      1.00000
     64     -65.9424      1.00000
     65     -65.9394      1.00000
     66     -65.9020      1.00000
     67     -65.8924      1.00000
     68     -65.8467      1.00000
     69     -65.8377      1.00000
     70     -65.8226      1.00000
     71     -65.8206      1.00000
     72     -65.7690      1.00000
     73     -65.7417      1.00000
     74     -65.7205      1.00000
     75     -65.7195      1.00000
     76     -65.6947      1.00000
     77     -65.6278      1.00000
     78     -65.4344      1.00000
     79     -65.4193      1.00000
     80     -65.3870      1.00000
     81     -64.8898      1.00000
     82     -64.8530      1.00000
     83     -64.7690      1.00000
     84     -64.5490      1.00000
     85     -64.5028      1.00000
     86     -64.4917      1.00000
     87     -64.4449      1.00000
     88     -64.4434      1.00000
     89     -64.3980      1.00000
     90     -64.2469      1.00000
     91     -64.2176      1.00000
     92     -64.1626      1.00000
     93     -26.5724      1.00000
     94     -25.8550      1.00000
     95     -25.7721      1.00000
     96     -25.2641      1.00000
     97     -25.0696      1.00000
     98     -24.9984      1.00000
     99     -24.9469      1.00000
    100     -24.7822      1.00000
    101     -24.6979      1.00000
    102     -24.6847      1.00000
    103     -24.5030      1.00000
    104     -24.4825      1.00000
    105     -24.3520      1.00000
    106     -24.1262      1.00000
    107     -23.9121      1.00000
    108     -23.8426      1.00000
    109     -23.7306      1.00000
    110     -23.3694      1.00000
    111     -23.1838      1.00000
    112     -23.1576      1.00000
    113     -23.0922      1.00000
    114     -23.0699      1.00000
    115     -23.0208      1.00000
    116     -22.9688      1.00000
    117     -22.9445      1.00000
    118     -22.9141      1.00000
    119     -22.7782      1.00000
    120     -22.7314      1.00000
    121     -22.6958      1.00000
    122     -22.6098      1.00000
    123     -22.4397      1.00000
    124     -22.3369      1.00000
    125     -22.2663      1.00000
    126     -22.1988      1.00000
    127     -22.1788      1.00000
    128     -22.1272      1.00000
    129     -22.0743      1.00000
    130     -22.0564      1.00000
    131     -22.0418      1.00000
    132     -22.0340      1.00000
    133     -22.0158      1.00000
    134     -21.9445      1.00000
    135     -21.9026      1.00000
    136     -21.8892      1.00000
    137     -21.8816      1.00000
    138     -21.7302      1.00000
    139     -21.7107      1.00000
    140     -21.6820      1.00000
    141     -21.5383      1.00000
    142     -21.3503      1.00000
    143     -21.1657      1.00000
    144     -20.8294      1.00000
    145     -20.7542      1.00000
    146     -20.7184      1.00000
    147     -20.6163      1.00000
    148     -20.6023      1.00000
    149     -20.3585      1.00000
    150     -20.2854      1.00000
    151     -19.8901      1.00000
    152     -19.8702      1.00000
    153     -19.8366      1.00000
    154     -19.7221      1.00000
    155     -19.4765      1.00000
    156     -19.2704      1.00000
    157     -19.2159      1.00000
    158     -19.0850      1.00000
    159     -18.9539      1.00000
    160     -18.8454      1.00000
    161     -18.7857      1.00000
    162     -18.7513      1.00000
    163     -18.5532      1.00000
    164     -18.3646      1.00000
    165     -15.0306      1.00000
    166     -14.3098      1.00000
    167     -14.0282      1.00000
    168     -13.7766      1.00000
    169     -13.2954      1.00000
    170     -12.7806      1.00000
    171     -12.7481      1.00000
    172     -12.5550      1.00000
    173     -12.3001      1.00000
    174     -12.1991      1.00000
    175     -12.0515      1.00000
    176     -11.8808      1.00000
    177     -11.5780      1.00000
    178     -11.5731      1.00000
    179     -11.4195      1.00000
    180     -11.2430      1.00000
    181     -10.9416      1.00000
    182     -10.7590      1.00000
    183     -10.6353      1.00000
    184     -10.5589      1.00000
    185     -10.4035      1.00000
    186     -10.3921      1.00000
    187     -10.2499      1.00000
    188     -10.1578      1.00000
    189     -10.0516      1.00000
    190     -10.0192      1.00000
    191      -9.9156      1.00000
    192      -9.7820      1.00000
    193      -9.7107      1.00000
    194      -9.6102      1.00000
    195      -9.4902      1.00000
    196      -9.4153      1.00000
    197      -9.2993      1.00000
    198      -9.2476      1.00000
    199      -9.2043      1.00000
    200      -9.0627      1.00000
    201      -8.9921      1.00000
    202      -8.9366      1.00000
    203      -8.9265      1.00000
    204      -8.8644      1.00000
    205      -8.8313      1.00000
    206      -8.7958      1.00000
    207      -8.7721      1.00000
    208      -8.7478      1.00000
    209      -8.6307      1.00000
    210      -8.5775      1.00000
    211      -8.5232      1.00000
    212      -8.4669      1.00000
    213      -8.4543      1.00000
    214      -8.3486      1.00000
    215      -8.2664      1.00000
    216      -8.1985      1.00000
    217      -8.0495      1.00000
    218      -8.0266      1.00000
    219      -7.9344      1.00000
    220      -7.8503      1.00000
    221      -7.7968      1.00000
    222      -7.6920      1.00000
    223      -7.6518      1.00000
    224      -7.6035      1.00000
    225      -7.5952      1.00000
    226      -7.5428      1.00000
    227      -7.4793      1.00000
    228      -7.4688      1.00000
    229      -7.4237      1.00000
    230      -7.3665      1.00000
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    415       6.2022      0.00000
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    520       9.8645      0.00000
 Fermi energy:         0.4004617217

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1119      1.00000
      2    -141.0921      1.00000
      3    -140.7340      1.00000
      4    -137.9416      1.00000
      5    -137.6823      1.00000
      6    -136.6103      1.00000
      7    -136.5388      1.00000
      8    -136.1805      1.00000
      9    -113.5927      1.00000
     10    -107.0798      1.00000
     11    -106.5592      1.00000
     12    -106.2646      1.00000
     13    -106.2552      1.00000
     14    -106.2541      1.00000
     15    -106.1523      1.00000
     16    -106.0720      1.00000
     17    -106.0410      1.00000
     18    -105.9532      1.00000
     19    -105.6852      1.00000
     20    -105.1093      1.00000
     21    -104.7716      1.00000
     22    -104.7165      1.00000
     23    -104.4804      1.00000
     24     -95.3549      1.00000
     25     -95.3423      1.00000
     26     -95.3330      1.00000
     27     -95.3111      1.00000
     28     -95.3068      1.00000
     29     -95.2835      1.00000
     30     -94.9822      1.00000
     31     -94.9508      1.00000
     32     -94.9304      1.00000
     33     -92.2355      1.00000
     34     -92.1254      1.00000
     35     -92.1110      1.00000
     36     -91.9798      1.00000
     37     -91.8622      1.00000
     38     -91.8483      1.00000
     39     -90.8329      1.00000
     40     -90.8257      1.00000
     41     -90.8143      1.00000
     42     -90.7847      1.00000
     43     -90.7521      1.00000
     44     -90.7225      1.00000
     45     -90.4064      1.00000
     46     -90.3976      1.00000
     47     -90.3836      1.00000
     48     -69.5115      1.00000
     49     -69.5026      1.00000
     50     -69.4906      1.00000
     51     -66.8521      1.00000
     52     -66.7984      1.00000
     53     -66.7730      1.00000
     54     -66.3102      1.00000
     55     -66.2989      1.00000
     56     -66.2532      1.00000
     57     -66.0397      1.00000
     58     -66.0139      1.00000
     59     -66.0114      1.00000
     60     -65.9952      1.00000
     61     -65.9938      1.00000
     62     -65.9922      1.00000
     63     -65.9429      1.00000
     64     -65.9424      1.00000
     65     -65.9394      1.00000
     66     -65.9020      1.00000
     67     -65.8923      1.00000
     68     -65.8467      1.00000
     69     -65.8377      1.00000
     70     -65.8226      1.00000
     71     -65.8206      1.00000
     72     -65.7690      1.00000
     73     -65.7416      1.00000
     74     -65.7205      1.00000
     75     -65.7195      1.00000
     76     -65.6947      1.00000
     77     -65.6278      1.00000
     78     -65.4344      1.00000
     79     -65.4193      1.00000
     80     -65.3870      1.00000
     81     -64.8898      1.00000
     82     -64.8530      1.00000
     83     -64.7690      1.00000
     84     -64.5490      1.00000
     85     -64.5028      1.00000
     86     -64.4917      1.00000
     87     -64.4449      1.00000
     88     -64.4434      1.00000
     89     -64.3980      1.00000
     90     -64.2469      1.00000
     91     -64.2176      1.00000
     92     -64.1626      1.00000
     93     -26.5677      1.00000
     94     -25.8550      1.00000
     95     -25.7676      1.00000
     96     -25.2615      1.00000
     97     -25.0676      1.00000
     98     -24.9952      1.00000
     99     -24.9460      1.00000
    100     -24.7822      1.00000
    101     -24.6974      1.00000
    102     -24.6826      1.00000
    103     -24.5029      1.00000
    104     -24.4781      1.00000
    105     -24.3488      1.00000
    106     -24.1262      1.00000
    107     -23.9041      1.00000
    108     -23.8344      1.00000
    109     -23.7206      1.00000
    110     -23.3658      1.00000
    111     -23.1831      1.00000
    112     -23.1555      1.00000
    113     -23.0919      1.00000
    114     -23.0695      1.00000
    115     -23.0188      1.00000
    116     -22.9640      1.00000
    117     -22.9441      1.00000
    118     -22.9141      1.00000
    119     -22.7756      1.00000
    120     -22.7306      1.00000
    121     -22.6951      1.00000
    122     -22.6098      1.00000
    123     -22.4372      1.00000
    124     -22.3358      1.00000
    125     -22.2662      1.00000
    126     -22.1981      1.00000
    127     -22.1784      1.00000
    128     -22.1267      1.00000
    129     -22.0742      1.00000
    130     -22.0561      1.00000
    131     -22.0415      1.00000
    132     -22.0337      1.00000
    133     -22.0154      1.00000
    134     -21.9444      1.00000
    135     -21.9026      1.00000
    136     -21.8891      1.00000
    137     -21.8813      1.00000
    138     -21.7302      1.00000
    139     -21.7106      1.00000
    140     -21.6819      1.00000
    141     -21.5223      1.00000
    142     -21.3484      1.00000
    143     -21.1648      1.00000
    144     -20.8293      1.00000
    145     -20.7542      1.00000
    146     -20.7184      1.00000
    147     -20.6163      1.00000
    148     -20.6022      1.00000
    149     -20.3584      1.00000
    150     -20.2852      1.00000
    151     -19.8900      1.00000
    152     -19.8702      1.00000
    153     -19.8366      1.00000
    154     -19.7221      1.00000
    155     -19.4765      1.00000
    156     -19.2703      1.00000
    157     -19.2157      1.00000
    158     -19.0848      1.00000
    159     -18.9539      1.00000
    160     -18.8454      1.00000
    161     -18.7857      1.00000
    162     -18.7513      1.00000
    163     -18.5532      1.00000
    164     -18.3646      1.00000
    165     -15.0270      1.00000
    166     -14.3097      1.00000
    167     -14.0256      1.00000
    168     -13.7731      1.00000
    169     -13.2934      1.00000
    170     -12.7788      1.00000
    171     -12.7479      1.00000
    172     -12.5533      1.00000
    173     -12.2974      1.00000
    174     -12.1977      1.00000
    175     -12.0513      1.00000
    176     -11.8776      1.00000
    177     -11.5731      1.00000
    178     -11.5685      1.00000
    179     -11.4183      1.00000
    180     -11.2413      1.00000
    181     -10.9358      1.00000
    182     -10.7580      1.00000
    183     -10.6339      1.00000
    184     -10.5570      1.00000
    185     -10.4021      1.00000
    186     -10.3909      1.00000
    187     -10.2491      1.00000
    188     -10.1564      1.00000
    189     -10.0500      1.00000
    190     -10.0185      1.00000
    191      -9.9145      1.00000
    192      -9.7803      1.00000
    193      -9.7094      1.00000
    194      -9.6093      1.00000
    195      -9.4893      1.00000
    196      -9.4147      1.00000
    197      -9.2981      1.00000
    198      -9.2459      1.00000
    199      -9.2036      1.00000
    200      -9.0617      1.00000
    201      -8.9910      1.00000
    202      -8.9357      1.00000
    203      -8.9255      1.00000
    204      -8.8636      1.00000
    205      -8.8298      1.00000
    206      -8.7936      1.00000
    207      -8.7706      1.00000
    208      -8.7474      1.00000
    209      -8.6297      1.00000
    210      -8.5747      1.00000
    211      -8.5220      1.00000
    212      -8.4665      1.00000
    213      -8.4531      1.00000
    214      -8.3477      1.00000
    215      -8.2647      1.00000
    216      -8.1958      1.00000
    217      -8.0450      1.00000
    218      -8.0198      1.00000
    219      -7.9334      1.00000
    220      -7.8497      1.00000
    221      -7.7953      1.00000
    222      -7.6900      1.00000
    223      -7.6401      1.00000
    224      -7.6018      1.00000
    225      -7.5895      1.00000
    226      -7.5403      1.00000
    227      -7.4760      1.00000
    228      -7.4633      1.00000
    229      -7.4191      1.00000
    230      -7.3660      1.00000
    231      -7.3344      1.00000
    232      -7.2745      1.00000
    233      -7.2641      1.00000
    234      -7.2265      1.00000
    235      -7.0660      1.00000
    236      -7.0089      1.00000
    237      -6.9299      1.00000
    238      -6.8173      1.00000
    239      -6.7923      1.00000
    240      -6.7660      1.00000
    241      -6.6823      1.00000
    242      -6.6041      1.00000
    243      -6.5733      1.00000
    244      -6.5393      1.00000
    245      -6.4825      1.00000
    246      -6.4583      1.00000
    247      -6.4003      1.00000
    248      -6.3554      1.00000
    249      -6.3249      1.00000
    250      -6.3110      1.00000
    251      -6.2265      1.00000
    252      -6.1804      1.00000
    253      -6.1647      1.00000
    254      -6.1375      1.00000
    255      -6.0852      1.00000
    256      -6.0764      1.00000
    257      -6.0302      1.00000
    258      -6.0058      1.00000
    259      -5.9709      1.00000
    260      -5.9506      1.00000
    261      -5.9262      1.00000
    262      -5.9108      1.00000
    263      -5.8720      1.00000
    264      -5.8470      1.00000
    265      -5.8112      1.00000
    266      -5.7950      1.00000
    267      -5.7678      1.00000
    268      -5.7436      1.00000
    269      -5.7173      1.00000
    270      -5.7112      1.00000
    271      -5.6745      1.00000
    272      -5.6356      1.00000
    273      -5.6190      1.00000
    274      -5.5941      1.00000
    275      -5.5453      1.00000
    276      -5.5300      1.00000
    277      -5.5039      1.00000
    278      -5.4946      1.00000
    279      -5.4916      1.00000
    280      -5.4403      1.00000
    281      -5.4110      1.00000
    282      -5.3940      1.00000
    283      -5.3903      1.00000
    284      -5.3510      1.00000
    285      -5.3261      1.00000
    286      -5.3244      1.00000
    287      -5.3017      1.00000
    288      -5.2899      1.00000
    289      -5.2843      1.00000
    290      -5.2241      1.00000
    291      -5.2003      1.00000
    292      -5.1832      1.00000
    293      -5.1242      1.00000
    294      -5.0911      1.00000
    295      -5.0824      1.00000
    296      -5.0290      1.00000
    297      -5.0109      1.00000
    298      -4.9507      1.00000
    299      -4.9216      1.00000
    300      -4.8664      1.00000
    301      -4.8015      1.00000
    302      -4.7915      1.00000
    303      -4.7625      1.00000
    304      -4.6998      1.00000
    305      -4.6418      1.00000
    306      -4.6067      1.00000
    307      -4.5653      1.00000
    308      -4.4877      1.00000
    309      -4.4597      1.00000
    310      -4.4488      1.00000
    311      -4.4302      1.00000
    312      -4.3809      1.00000
    313      -4.3447      1.00000
    314      -4.3091      1.00000
    315      -4.2877      1.00000
    316      -4.2661      1.00000
    317      -4.2339      1.00000
    318      -4.2082      1.00000
    319      -4.1814      1.00000
    320      -4.1353      1.00000
    321      -4.0866      1.00000
    322      -4.0619      1.00000
    323      -4.0397      1.00000
    324      -4.0137      1.00000
    325      -3.9756      1.00000
    326      -3.9480      1.00000
    327      -3.9145      1.00000
    328      -3.8890      1.00000
    329      -3.8768      1.00000
    330      -3.8326      1.00000
    331      -3.8250      1.00000
    332      -3.7796      1.00000
    333      -3.7645      1.00000
    334      -3.7532      1.00000
    335      -3.7079      1.00000
    336      -3.6815      1.00000
    337      -3.6501      1.00000
    338      -3.6343      1.00000
    339      -3.6088      1.00000
    340      -3.5980      1.00000
    341      -3.5495      1.00000
    342      -3.5096      1.00000
    343      -3.4513      1.00000
    344      -3.4332      1.00000
    345      -3.3713      1.00000
    346      -3.3235      1.00000
    347      -3.2675      1.00000
    348      -3.2193      1.00000
    349      -3.1897      1.00000
    350      -3.1423      1.00000
    351      -3.1201      1.00000
    352      -3.0564      1.00000
    353      -3.0266      1.00000
    354      -2.9769      1.00000
    355      -2.8849      1.00000
    356      -2.8548      1.00000
    357      -2.8290      1.00000
    358      -2.7506      1.00000
    359      -2.7454      1.00000
    360      -2.7298      1.00000
    361      -2.6738      1.00000
    362      -2.6326      1.00000
    363      -2.5458      1.00000
    364      -2.4789      1.00000
    365      -2.4552      1.00000
    366      -2.4193      1.00000
    367      -2.3673      1.00000
    368      -2.3059      1.00000
    369      -2.2751      1.00000
    370      -2.1348      1.00000
    371      -2.0829      1.00000
    372      -1.8444      1.00000
    373      -1.7608      1.00000
    374      -1.7281      1.00000
    375      -1.5953      1.00000
    376      -1.5436      1.00000
    377      -1.4744      1.00000
    378      -1.4146      1.00000
    379      -1.2572      1.00000
    380      -0.9960      1.00000
    381      -0.1144      1.00000
    382      -0.0984      1.00000
    383      -0.0827      1.00000
    384      -0.0390      1.00000
    385      -0.0161      1.00000
    386       1.3744      0.00000
    387       3.3049      0.00000
    388       4.1838      0.00000
    389       4.2062      0.00000
    390       4.3766      0.00000
    391       4.5262      0.00000
    392       4.7558      0.00000
    393       4.9402      0.00000
    394       4.9861      0.00000
    395       5.0479      0.00000
    396       5.1149      0.00000
    397       5.1857      0.00000
    398       5.2983      0.00000
    399       5.3475      0.00000
    400       5.4068      0.00000
    401       5.5689      0.00000
    402       5.6072      0.00000
    403       5.6364      0.00000
    404       5.6627      0.00000
    405       5.7467      0.00000
    406       5.8201      0.00000
    407       5.8494      0.00000
    408       5.9559      0.00000
    409       6.0156      0.00000
    410       6.0357      0.00000
    411       6.0689      0.00000
    412       6.1448      0.00000
    413       6.1794      0.00000
    414       6.1985      0.00000
    415       6.2233      0.00000
    416       6.2952      0.00000
    417       6.3259      0.00000
    418       6.3712      0.00000
    419       6.4228      0.00000
    420       6.4444      0.00000
    421       6.5053      0.00000
    422       6.5345      0.00000
    423       6.5577      0.00000
    424       6.6250      0.00000
    425       6.6757      0.00000
    426       6.7157      0.00000
    427       6.7618      0.00000
    428       6.8294      0.00000
    429       6.8756      0.00000
    430       6.9054      0.00000
    431       7.0011      0.00000
    432       7.0045      0.00000
    433       7.0334      0.00000
    434       7.0659      0.00000
    435       7.0898      0.00000
    436       7.1460      0.00000
    437       7.1813      0.00000
    438       7.2345      0.00000
    439       7.2855      0.00000
    440       7.3175      0.00000
    441       7.3515      0.00000
    442       7.3614      0.00000
    443       7.3912      0.00000
    444       7.4066      0.00000
    445       7.4460      0.00000
    446       7.4882      0.00000
    447       7.5441      0.00000
    448       7.5455      0.00000
    449       7.5725      0.00000
    450       7.6179      0.00000
    451       7.6292      0.00000
    452       7.6505      0.00000
    453       7.6676      0.00000
    454       7.7214      0.00000
    455       7.7339      0.00000
    456       7.7698      0.00000
    457       7.8413      0.00000
    458       7.8462      0.00000
    459       7.8590      0.00000
    460       7.8817      0.00000
    461       7.9155      0.00000
    462       7.9243      0.00000
    463       7.9358      0.00000
    464       8.0073      0.00000
    465       8.0577      0.00000
    466       8.0946      0.00000
    467       8.1156      0.00000
    468       8.1275      0.00000
    469       8.1750      0.00000
    470       8.2133      0.00000
    471       8.2352      0.00000
    472       8.2553      0.00000
    473       8.2849      0.00000
    474       8.3312      0.00000
    475       8.3685      0.00000
    476       8.3724      0.00000
    477       8.4105      0.00000
    478       8.4326      0.00000
    479       8.4504      0.00000
    480       8.4832      0.00000
    481       8.5260      0.00000
    482       8.5424      0.00000
    483       8.5782      0.00000
    484       8.6346      0.00000
    485       8.6721      0.00000
    486       8.6783      0.00000
    487       8.6982      0.00000
    488       8.7457      0.00000
    489       8.7889      0.00000
    490       8.8222      0.00000
    491       8.8398      0.00000
    492       8.8493      0.00000
    493       8.9144      0.00000
    494       8.9663      0.00000
    495       8.9795      0.00000
    496       8.9826      0.00000
    497       9.0322      0.00000
    498       9.0617      0.00000
    499       9.1133      0.00000
    500       9.1513      0.00000
    501       9.1689      0.00000
    502       9.1962      0.00000
    503       9.2173      0.00000
    504       9.2647      0.00000
    505       9.2968      0.00000
    506       9.3399      0.00000
    507       9.3791      0.00000
    508       9.4042      0.00000
    509       9.4479      0.00000
    510       9.4881      0.00000
    511       9.5620      0.00000
    512       9.5922      0.00000
    513       9.6084      0.00000
    514       9.6346      0.00000
    515       9.6475      0.00000
    516       9.6814      0.00000
    517       9.7380      0.00000
    518       9.7777      0.00000
    519       9.8293      0.00000
    520       9.8694      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
-80.078  15.949 -16.269   0.020  -0.003   0.019   0.019  -0.004
 15.949   3.731  -6.565  -0.006   0.003  -0.003  -0.006   0.004
-16.269  -6.565  15.472   0.009  -0.005   0.005   0.000   0.002
  0.020  -0.006   0.009 -72.937   0.017   0.033 -63.599   0.014
 -0.003   0.003  -0.005   0.017 -72.938  -0.030   0.014 -63.600
  0.019  -0.003   0.005   0.033  -0.030 -72.922   0.027  -0.025
  0.019  -0.006   0.000 -63.599   0.014   0.027 -55.510   0.012
 -0.004   0.004   0.002   0.014 -63.600  -0.025   0.012 -55.511
  0.016  -0.002   0.004   0.027  -0.025 -63.587   0.023  -0.020
  0.029   0.005  -0.039   8.822   0.014   0.020   5.218   0.013
 -0.020  -0.007   0.039   0.014   8.827  -0.019   0.013   5.223
  0.009  -0.002   0.004   0.020  -0.019   8.841   0.017  -0.015
  0.035  -0.008   0.020   0.014  -0.000   0.021   0.012   0.000
  0.018  -0.006   0.009  -0.009   0.022  -0.000  -0.007   0.018
 -0.005   0.001  -0.003  -0.013  -0.009  -0.007  -0.011  -0.007
 -0.032   0.008  -0.021  -0.000   0.014  -0.008   0.000   0.012
  0.008  -0.004   0.011  -0.022   0.000   0.013  -0.019   0.001
 -0.031   0.009  -0.010  -0.008   0.001  -0.019  -0.007   0.001
 -0.020   0.004  -0.001   0.008  -0.020   0.001   0.010  -0.020
  0.004  -0.001   0.003   0.010   0.010   0.005   0.010   0.011
  0.027  -0.008   0.013   0.001  -0.011   0.011   0.001  -0.009
 -0.008   0.004  -0.004   0.019   0.002  -0.012   0.019   0.001
  0.027  -0.006   0.008   0.002  -0.002   0.018   0.000  -0.002
  0.021   0.001   0.000  -0.011   0.020  -0.002  -0.010   0.019
 -0.003   0.001  -0.001  -0.009  -0.014  -0.003  -0.008  -0.013
 -0.022   0.007  -0.008  -0.002   0.007  -0.017  -0.002   0.006
  0.010  -0.002   0.001  -0.017  -0.003   0.010  -0.016  -0.003
 -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001   0.000
  0.001   0.000  -0.002  -0.001   0.001   0.000  -0.001   0.001
 -0.001  -0.000   0.002  -0.001  -0.001  -0.000  -0.001  -0.001
 -0.000  -0.000   0.001  -0.000   0.000   0.001  -0.000   0.000
 -0.000  -0.000   0.001  -0.000  -0.001  -0.000  -0.000  -0.000
  0.002   0.000  -0.004   0.001  -0.001  -0.000   0.001  -0.001
 -0.002  -0.000   0.004  -0.001   0.000  -0.001  -0.001   0.000
  0.001   0.000  -0.000   0.001  -0.002  -0.010   0.001  -0.002
 -0.001  -0.001   0.000   0.009  -0.010  -0.007   0.008  -0.009
  0.001   0.001  -0.000   0.002  -0.002   0.002   0.002  -0.001
  0.000   0.001  -0.000   0.005   0.001  -0.006   0.004   0.001
  0.000   0.001  -0.000   0.002   0.010   0.003   0.002   0.009
 -0.003  -0.003   0.001   0.002   0.001   0.006   0.001   0.001
  0.003   0.003  -0.001   0.012  -0.001  -0.001   0.010  -0.001
 pseudopotential strength for first ion, spin component:           2
-80.025  15.951 -16.305   0.016   0.001   0.016   0.014   0.001
 15.951   3.761  -6.468  -0.004   0.002  -0.001  -0.004   0.002
-16.305  -6.468  15.987  -0.005   0.008   0.001  -0.004   0.006
  0.016  -0.004  -0.005 -72.974   0.002   0.006 -63.636   0.003
  0.001   0.002   0.008   0.002 -72.981  -0.003   0.003 -63.642
  0.016  -0.001   0.001   0.006  -0.003 -72.980   0.008  -0.005
  0.014  -0.004  -0.004 -63.636   0.003   0.008 -55.541   0.003
  0.001   0.002   0.006   0.003 -63.642  -0.005   0.003 -55.546
  0.014  -0.001   0.001   0.008  -0.005 -63.639   0.008  -0.006
  0.015   0.003   0.000   8.742  -0.004  -0.022   5.164  -0.004
 -0.007  -0.005   0.003  -0.004   8.735   0.027  -0.004   5.157
  0.003  -0.004   0.010  -0.022   0.027   8.714  -0.024   0.028
  0.007   0.012  -0.017   0.014   0.001   0.019   0.013   0.001
  0.002   0.002  -0.005  -0.008   0.019   0.001  -0.007   0.017
 -0.003  -0.002   0.003  -0.012  -0.009  -0.007  -0.011  -0.008
 -0.004  -0.013   0.019   0.001   0.011  -0.004   0.001   0.010
 -0.003   0.007  -0.010  -0.021   0.002   0.010  -0.019   0.002
  0.010  -0.005  -0.017  -0.008  -0.001  -0.015  -0.007  -0.001
  0.001  -0.001  -0.001   0.006  -0.015  -0.001   0.006  -0.014
 -0.001   0.001   0.004   0.009   0.008   0.005   0.008   0.007
 -0.016   0.006   0.022  -0.001  -0.007   0.005  -0.001  -0.005
  0.012  -0.004  -0.011   0.016  -0.001  -0.007   0.014  -0.001
 -0.031  -0.015   0.010  -0.001   0.001   0.004  -0.003   0.000
 -0.005  -0.002   0.001   0.001   0.003   0.001   0.001   0.003
  0.005   0.003  -0.002  -0.002   0.000  -0.000  -0.001  -0.000
  0.038   0.017  -0.011   0.001  -0.000   0.001   0.000  -0.002
 -0.021  -0.008   0.005  -0.003  -0.000   0.001  -0.002  -0.001
 -0.000  -0.000   0.001   0.005  -0.001   0.010   0.003  -0.001
  0.000   0.000  -0.000  -0.007   0.007   0.000  -0.006   0.006
 -0.001  -0.000   0.001  -0.001   0.003  -0.003  -0.001   0.002
 -0.000   0.000   0.000  -0.001  -0.003   0.007  -0.001  -0.002
 -0.000   0.000   0.000  -0.003  -0.010  -0.002  -0.002  -0.008
  0.001   0.000  -0.002  -0.002   0.004  -0.009  -0.002   0.003
 -0.001  -0.000   0.003  -0.008  -0.001   0.003  -0.007  -0.000
  0.001   0.000   0.000  -0.008   0.003  -0.022  -0.009   0.002
 -0.001  -0.000  -0.001   0.014  -0.014  -0.000   0.015  -0.015
  0.001   0.001   0.001   0.003  -0.007   0.006   0.003  -0.006
  0.001  -0.000   0.001   0.001   0.006  -0.013   0.001   0.006
  0.000   0.000   0.000   0.006   0.018   0.004   0.007   0.020
 -0.003  -0.002  -0.001   0.006  -0.007   0.018   0.006  -0.008
  0.003   0.002   0.001   0.017   0.002  -0.005   0.018   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.009   1.010  -0.001  -0.133   0.120  -0.005   0.142  -0.129   0.005  -0.004   0.004  -0.000  -0.053  -0.003   0.013   0.061
  0.005  -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
  0.001  -0.133   0.000   1.980  -0.017   0.004  -0.002   0.018  -0.004   0.001  -0.001   0.000   0.040   0.017   0.002   0.007
 -0.001   0.120  -0.000  -0.017   1.997  -0.019   0.018  -0.021   0.020  -0.001   0.001  -0.000   0.005  -0.031   0.032   0.014
 -0.000  -0.005   0.000   0.004  -0.019   1.987  -0.004   0.020  -0.010   0.000  -0.000   0.001  -0.023   0.006  -0.011   0.052
 -0.001   0.142  -0.000  -0.002   0.018  -0.004   0.032  -0.019   0.004  -0.001   0.001  -0.000  -0.043  -0.018  -0.002  -0.008
  0.001  -0.129   0.000   0.018  -0.021   0.020  -0.019   0.053  -0.020   0.001  -0.001   0.001  -0.006   0.034  -0.035  -0.016
  0.000   0.005  -0.000  -0.004   0.020  -0.010   0.004  -0.020   0.040  -0.000   0.001  -0.001   0.025  -0.007   0.012  -0.056
  0.000  -0.004   0.000   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000   0.001   0.000  -0.000   0.000
 -0.000   0.004  -0.000  -0.001   0.001  -0.000   0.001  -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   0.001  -0.000   0.001  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001
 -0.000  -0.053  -0.000   0.040   0.005  -0.023  -0.043  -0.006   0.025   0.001   0.000  -0.000   1.996  -0.002  -0.001   0.004
  0.000  -0.003  -0.000   0.017  -0.031   0.006  -0.018   0.034  -0.007   0.000  -0.000   0.000  -0.002   2.001   0.003   0.004
  0.000   0.013   0.000   0.002   0.032  -0.011  -0.002  -0.035   0.012  -0.000   0.000  -0.000  -0.001   0.003   2.000  -0.004
  0.000   0.061   0.000   0.007   0.014   0.052  -0.008  -0.016  -0.056   0.000   0.000   0.001   0.004   0.004  -0.004   1.999
  0.000  -0.022  -0.000   0.014   0.016  -0.004  -0.015  -0.017   0.004  -0.000   0.001  -0.000  -0.004  -0.003  -0.001   0.002
  0.000  -0.002  -0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.004   0.000   0.001   0.000
  0.000  -0.002   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.005  -0.001  -0.001
  0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.001  -0.004   0.001
  0.000   0.001  -0.000  -0.001   0.002  -0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000   0.000  -0.001   0.001  -0.005
 -0.000  -0.001   0.000   0.000  -0.001   0.002  -0.000   0.001  -0.002   0.000  -0.000   0.000   0.000   0.001   0.000   0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001  -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  -0.001   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  -0.001
 -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  -0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.002  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.001  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000   0.001
 -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002  -0.001
 -0.000  -0.001   0.000   0.000  -0.001   0.001  -0.000   0.001  -0.001   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   0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.001
  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  -0.001   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  -0.001  -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  -0.001
 -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  -0.001  -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  -0.001   0.000  -0.000  -0.000
 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   0.966  -0.001  -0.130   0.121  -0.027   0.142  -0.132   0.030  -0.004   0.004  -0.001   0.073   0.026  -0.013  -0.078
 -0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000   0.001
  0.000  -0.130   0.000   0.014  -0.018  -0.001  -0.019   0.019  -0.001   0.000  -0.001  -0.000  -0.002   0.019   0.011   0.006
 -0.000   0.121  -0.000  -0.018   0.015  -0.001   0.019  -0.020   0.004  -0.001   0.000   0.000   0.006  -0.028   0.022  -0.013
 -0.000  -0.027   0.000  -0.001  -0.001  -0.003  -0.001   0.004  -0.002  -0.000   0.000  -0.001  -0.022   0.002   0.004   0.031
 -0.000   0.142  -0.000  -0.019   0.019  -0.001   0.023  -0.019   0.004  -0.001   0.001  -0.000   0.002  -0.021  -0.012  -0.007
  0.000  -0.132   0.000   0.019  -0.020   0.004  -0.019   0.025  -0.007   0.001  -0.001   0.000  -0.007   0.031  -0.024   0.014
  0.000   0.030  -0.000  -0.001   0.004  -0.002   0.004  -0.007   0.008  -0.000   0.000  -0.000   0.024  -0.002  -0.004  -0.033
 -0.000  -0.004   0.000   0.000  -0.001  -0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.000   0.000
  0.000   0.004  -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  -0.001   0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.001
  0.000   0.073  -0.001  -0.002   0.006  -0.022   0.002  -0.007   0.024  -0.000   0.000  -0.001  -0.003   0.001  -0.001  -0.005
  0.000   0.026  -0.000   0.019  -0.028   0.002  -0.021   0.031  -0.002   0.001  -0.001   0.000   0.001  -0.008   0.001  -0.001
 -0.000  -0.013   0.000   0.011   0.022   0.004  -0.012  -0.024  -0.004   0.000   0.001   0.000  -0.001   0.001  -0.008   0.000
 -0.000  -0.078   0.001   0.006  -0.013   0.031  -0.007   0.014  -0.033   0.000  -0.000   0.001  -0.005  -0.001   0.000  -0.002
  0.000   0.043  -0.000   0.024   0.008  -0.015  -0.026  -0.009   0.016   0.001   0.000  -0.001   0.002  -0.000  -0.001  -0.002
  0.000  -0.003   0.000   0.001  -0.000   0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.012  -0.001  -0.001   0.001
  0.000  -0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.011  -0.000   0.001
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.012  -0.001
 -0.000   0.004  -0.000  -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.001   0.001  -0.001   0.012
  0.000  -0.003   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.001   0.000   0.002   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.002   0.000   0.000   0.002
  0.000   0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.002   0.002  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.002  -0.000
 -0.000   0.000  -0.000  -0.000  -0.002  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.002
 -0.000  -0.001   0.000  -0.000   0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002  -0.000   0.001
  0.000   0.001  -0.000  -0.002   0.000   0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   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 ----------------------------------------


    FORLOC:  cpu time      0.0083: real time      0.0083
    FORNL :  cpu time      0.3057: real time      0.3064
    STRESS:  cpu time      2.9201: real time      2.9270
    FORCOR:  cpu time      0.4157: real time      0.4167
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1016.92851  1016.92851  1016.92851
  Ewald    -124.22127 -1779.10432 -5003.73203  -995.41286  -617.90553 -2365.44749
  Hartree 22774.72305 21417.27514 18650.17401 -1000.52197  -549.23686 -2318.57497
  E(xc)   -4579.31455 -4579.32946 -4578.06485    -0.51160     0.34908    -0.33884
  Local  -38052.25719-35039.50890-29058.47310  2001.91328  1163.31177  4685.08352
  n-local   443.26466   430.17498   416.51360     7.39391    -3.80181     3.19882
  augment  3752.03085  3752.38608  3755.03008    -1.24902     0.84174    -0.75320
  Kinetic 14769.22616 14781.06727 14801.39403   -11.97963     6.49569    -3.08108
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.38022    -0.11070    -0.22975    -0.36790     0.05407     0.08676
  in kB       0.27063    -0.07879    -0.16353    -0.26187     0.03849     0.06176
  external pressure =        0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2250.93
      direct lattice vectors                 reciprocal lattice vectors
    13.720736281  0.212002084  0.081044091     0.072246630  0.041192971 -0.000122750
    -6.677633639 11.711269998 -0.118262533    -0.001311856  0.084646606  0.000670970
     0.085602143 -0.108752188 13.887067163    -0.000432799  0.000480452  0.072015875

  length of vectors
    13.722613349 13.481788531 13.887756808     0.083165206  0.084659430  0.072018779


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.734E+03 0.275E+03 -.578E+03   0.735E+03 -.270E+03 0.574E+03   -.544E+00 -.518E+01 0.422E+01
   -.569E+02 0.266E+03 0.248E+03   0.503E+02 -.264E+03 -.246E+03   0.666E+01 -.143E+01 -.209E+01
   -.503E+02 -.257E+03 -.174E+03   0.498E+02 0.269E+03 0.176E+03   0.526E+00 -.112E+02 -.190E+01
   -.176E+03 -.275E+03 0.216E+03   0.176E+03 0.278E+03 -.216E+03   -.341E+00 -.320E+01 -.717E+00
   0.255E+03 0.183E+03 -.103E+02   -.252E+03 -.186E+03 0.550E+01   -.303E+01 0.253E+01 0.481E+01
   -.330E+02 -.263E+03 -.222E+03   0.309E+02 0.262E+03 0.224E+03   0.208E+01 0.323E+00 -.213E+01
   -.263E+03 -.154E+03 0.236E+03   0.265E+03 0.155E+03 -.238E+03   -.221E+01 -.118E+01 0.153E+01
   -.245E+02 0.372E+03 0.291E+03   0.144E+02 -.364E+03 -.282E+03   0.101E+02 -.812E+01 -.827E+01
   0.120E+02 0.315E+03 0.196E+03   -.107E+02 -.313E+03 -.194E+03   -.130E+01 -.171E+01 -.176E+01
   -.135E+03 -.139E+03 0.105E+03   0.135E+03 0.133E+03 -.108E+03   0.689E+00 0.643E+01 0.297E+01
   0.406E+02 0.242E+03 0.129E+03   -.279E+02 -.244E+03 -.130E+03   -.128E+02 0.134E+01 0.104E+01
   -.233E+03 -.822E+02 -.258E+03   0.240E+03 0.741E+02 0.256E+03   -.647E+01 0.808E+01 0.258E+01
   0.386E+01 -.267E+03 -.179E+03   -.977E+01 0.263E+03 0.179E+03   0.591E+01 0.340E+01 -.132E+00
   0.240E+03 -.227E+02 0.277E+03   -.241E+03 0.251E+02 -.268E+03   0.994E+00 -.234E+01 -.852E+01
   -.261E+03 -.135E+03 0.188E+03   0.259E+03 0.134E+03 -.196E+03   0.122E+01 0.181E+00 0.742E+01
   0.358E+02 0.264E+03 0.307E+03   -.314E+02 -.270E+03 -.308E+03   -.439E+01 0.545E+01 0.651E+00
   -.452E+02 0.971E+01 -.272E+03   0.457E+02 -.121E+02 0.277E+03   -.497E+00 0.237E+01 -.449E+01
   -.302E+03 0.136E+03 -.231E+03   0.301E+03 -.140E+03 0.223E+03   0.743E+00 0.388E+01 0.816E+01
   0.259E+03 -.316E+02 0.317E+03   -.259E+03 0.354E+02 -.304E+03   0.197E+00 -.385E+01 -.125E+02
   0.359E+03 -.142E+03 0.155E+03   -.349E+03 0.139E+03 -.162E+03   -.105E+02 0.213E+01 0.740E+01
   -.295E+02 -.289E+03 -.236E+03   0.187E+02 0.291E+03 0.238E+03   0.108E+02 -.191E+01 -.219E+01
   0.184E+03 0.164E+03 -.166E+03   -.185E+03 -.157E+03 0.170E+03   0.173E+01 -.726E+01 -.450E+01
   0.165E+02 -.306E+03 -.307E+03   -.165E+02 0.303E+03 0.295E+03   0.326E-01 0.267E+01 0.122E+02
   0.136E+03 0.524E+02 -.920E+02   -.138E+03 -.514E+02 0.973E+02   0.262E+01 -.115E+01 -.553E+01
   0.880E+02 0.102E+03 -.642E+02   -.849E+02 -.106E+03 0.609E+02   -.330E+01 0.418E+01 0.343E+01
   -.423E+02 -.151E+03 -.678E+02   0.474E+02 0.154E+03 0.640E+02   -.540E+01 -.285E+01 0.402E+01
   0.774E+02 -.131E+03 0.114E+03   -.813E+02 0.134E+03 -.110E+03   0.408E+01 -.310E+01 -.379E+01
   0.984E+02 -.885E+02 0.113E+03   -.984E+02 0.889E+02 -.119E+03   0.529E-01 -.349E+00 0.586E+01
   -.511E+02 0.262E+02 -.131E+03   0.519E+02 -.250E+02 0.137E+03   -.825E+00 -.117E+01 -.655E+01
   -.939E+02 0.137E+03 -.101E+03   0.898E+02 -.135E+03 0.961E+02   0.419E+01 -.157E+01 0.537E+01
   -.684E+02 0.897E+02 -.120E+03   0.678E+02 -.903E+02 0.118E+03   0.596E+00 0.632E+00 0.164E+01
   0.772E+02 0.101E+03 0.133E+03   -.775E+02 -.100E+03 -.128E+03   0.289E+00 -.282E+00 -.542E+01
   -.112E+03 -.624E+02 0.102E+03   0.109E+03 0.667E+02 -.100E+03   0.351E+01 -.448E+01 -.220E+01
   -.768E+02 -.902E+01 0.530E+02   0.778E+02 0.597E+01 -.523E+02   -.118E+01 0.318E+01 -.762E+00
   0.138E+03 -.108E+01 -.101E+03   -.132E+03 -.411E+01 0.997E+02   -.581E+01 0.539E+01 0.154E+01
   0.512E+02 -.752E+02 0.892E+02   -.498E+02 0.748E+02 -.956E+02   -.135E+01 0.421E+00 0.672E+01
   0.741E+02 0.976E+02 -.615E+02   -.724E+02 -.931E+02 0.634E+02   -.175E+01 -.467E+01 -.196E+01
   -.147E+03 0.223E+03 -.144E+03   0.186E+03 -.221E+03 0.145E+03   -.393E+02 -.222E+01 -.101E+01
   -.220E+03 0.221E+03 -.104E+03   0.239E+03 -.239E+03 0.101E+03   -.188E+02 0.174E+02 0.348E+01
   0.114E+03 -.131E+03 -.330E+03   -.970E+02 0.141E+03 0.357E+03   -.172E+02 -.105E+02 -.265E+02
   -.629E+02 -.244E+03 0.360E+03   0.770E+02 0.249E+03 -.386E+03   -.142E+02 -.467E+01 0.258E+02
   0.238E+03 -.197E+02 0.371E+03   -.248E+03 0.397E+02 -.396E+03   0.943E+01 -.200E+02 0.260E+02
   0.779E+01 -.894E+02 -.293E+03   0.144E+02 0.103E+03 0.317E+03   -.222E+02 -.132E+02 -.246E+02
   -.846E+02 -.114E+03 0.277E+03   0.105E+03 0.947E+02 -.294E+03   -.207E+02 0.197E+02 0.171E+02
   0.721E+02 -.179E+03 -.186E+03   -.425E+02 0.197E+03 0.190E+03   -.297E+02 -.182E+02 -.395E+01
   0.259E+03 -.227E+03 0.151E+03   -.280E+03 0.244E+03 -.152E+03   0.204E+02 -.178E+02 0.105E+01
   0.160E+03 -.169E+03 0.920E+02   -.174E+03 0.190E+03 -.875E+02   0.137E+02 -.207E+02 -.457E+01
   -.206E+03 -.993E+02 -.994E+02   0.217E+03 0.831E+02 0.107E+03   -.115E+02 0.163E+02 -.770E+01
   -.665E+02 -.128E+03 0.330E+03   0.900E+02 0.117E+03 -.352E+03   -.236E+02 0.113E+02 0.225E+02
   0.799E+02 0.758E+02 -.342E+03   -.978E+02 -.571E+02 0.364E+03   0.180E+02 -.189E+02 -.227E+02
   -.543E+02 0.133E+03 0.300E+03   0.307E+02 -.147E+03 -.319E+03   0.236E+02 0.145E+02 0.197E+02
   0.816E+02 0.139E+03 -.381E+03   -.101E+03 -.127E+03 0.411E+03   0.191E+02 -.114E+02 -.303E+02
   -.544E+02 0.104E+03 0.162E+03   0.335E+02 -.110E+03 -.169E+03   0.209E+02 0.665E+01 0.693E+01
   0.104E+03 0.124E+03 -.330E+03   -.124E+03 -.112E+03 0.352E+03   0.194E+02 -.127E+02 -.215E+02
   0.122E+03 0.160E+03 0.452E+03   -.127E+03 -.170E+03 -.477E+03   0.475E+01 0.942E+01 0.254E+02
   -.134E+03 -.846E+02 -.200E+03   0.130E+03 0.835E+02 0.220E+03   0.368E+01 0.108E+01 -.201E+02
   -.237E+02 -.138E+03 -.117E+03   0.171E+02 0.141E+03 0.125E+03   0.662E+01 -.247E+01 -.845E+01
   0.349E+03 0.109E+03 0.175E+03   -.372E+03 -.139E+03 -.183E+03   0.234E+02 0.297E+02 0.791E+01
   -.760E+02 0.498E+03 0.249E+02   0.929E+02 -.528E+03 -.170E+02   -.169E+02 0.294E+02 -.792E+01
   -.355E+03 -.219E+03 -.204E+02   0.365E+03 0.233E+03 0.396E+02   -.997E+01 -.138E+02 -.194E+02
   0.327E+03 0.889E+02 0.153E+03   -.350E+03 -.115E+03 -.155E+03   0.239E+02 0.258E+02 0.181E+01
   -.164E+03 0.263E+03 0.225E+02   0.199E+03 -.278E+03 -.204E+02   -.351E+02 0.153E+02 -.209E+01
   0.383E+03 -.142E+03 -.909E+02   -.408E+03 0.131E+03 0.116E+03   0.249E+02 0.107E+02 -.249E+02
   -.573E+02 0.384E+03 -.759E+02   0.791E+02 -.400E+03 0.944E+02   -.218E+02 0.161E+02 -.185E+02
   0.680E+02 -.418E+03 0.810E+02   -.913E+02 0.433E+03 -.105E+03   0.234E+02 -.146E+02 0.239E+02
   -.252E+03 0.138E+03 -.372E+02   0.277E+03 -.129E+03 0.187E+02   -.255E+02 -.891E+01 0.185E+02
   0.183E+03 -.357E+03 -.254E+02   -.216E+03 0.372E+03 0.162E+02   0.334E+02 -.150E+02 0.917E+01
   0.783E+02 -.363E+03 0.334E+02   -.106E+03 0.381E+03 -.481E+02   0.281E+02 -.184E+02 0.147E+02
   -.319E+03 -.323E+03 -.258E+03   0.332E+03 0.341E+03 0.276E+03   -.129E+02 -.181E+02 -.177E+02
   -.378E+03 0.211E+02 -.557E+02   0.405E+03 0.351E+00 0.487E+02   -.270E+02 -.215E+02 0.701E+01
   0.339E+03 0.244E+03 0.524E+01   -.340E+03 -.271E+03 -.855E+01   0.119E+01 0.271E+02 0.329E+01
   0.912E+02 0.196E+03 0.141E+03   -.922E+02 -.201E+03 -.151E+03   0.104E+01 0.497E+01 0.988E+01
   0.314E+02 0.199E+03 0.139E+03   -.522E+02 -.190E+03 -.135E+03   0.209E+02 -.934E+01 -.399E+01
   -.984E+02 -.274E+03 -.261E+03   0.108E+03 0.285E+03 0.271E+03   -.946E+01 -.108E+02 -.949E+01
   -.724E+02 -.312E+03 -.407E+03   0.737E+02 0.327E+03 0.427E+03   -.124E+01 -.154E+02 -.201E+02
   0.222E+03 0.170E+03 -.304E+03   -.252E+03 -.154E+03 0.324E+03   0.303E+02 -.160E+02 -.204E+02
   -.107E+03 0.191E+03 0.393E+03   0.955E+02 -.202E+03 -.424E+03   0.115E+02 0.113E+02 0.314E+02
   -.130E+03 -.282E+03 0.389E+03   0.145E+03 0.285E+03 -.419E+03   -.149E+02 -.242E+01 0.299E+02
   0.925E+02 0.320E+03 -.272E+03   -.104E+03 -.323E+03 0.303E+03   0.116E+02 0.384E+01 -.317E+02
   0.579E+02 0.380E+03 0.264E+03   -.592E+02 -.399E+03 -.275E+03   0.137E+01 0.196E+02 0.112E+02
   0.158E+03 0.885E+02 -.293E+03   -.172E+03 -.971E+02 0.326E+03   0.141E+02 0.856E+01 -.332E+02
   -.865E+02 -.686E+02 0.312E+03   0.104E+03 0.464E+02 -.336E+03   -.180E+02 0.222E+02 0.245E+02
   -.348E+03 -.913E+02 0.453E+03   0.366E+03 0.924E+02 -.478E+03   -.184E+02 -.108E+01 0.249E+02
   -.260E+01 -.202E+03 -.371E+03   0.272E+02 0.207E+03 0.402E+03   -.246E+02 -.471E+01 -.307E+02
   0.879E+02 0.307E+03 0.463E+03   -.945E+02 -.321E+03 -.488E+03   0.659E+01 0.138E+02 0.243E+02
   0.153E+03 -.458E+02 0.326E+03   -.143E+03 0.678E+02 -.343E+03   -.102E+02 -.220E+02 0.174E+02
   -.750E+02 -.593E+02 -.409E+03   0.657E+02 0.395E+02 0.433E+03   0.929E+01 0.199E+02 -.236E+02
   0.275E+03 -.901E+02 0.226E+03   -.275E+03 0.118E+03 -.230E+03   -.240E-01 -.281E+02 0.440E+01
   0.710E+02 0.534E+02 0.309E+03   -.530E+02 -.345E+02 -.324E+03   -.180E+02 -.190E+02 0.148E+02
   -.117E+03 -.292E+02 -.339E+03   0.104E+03 0.921E+01 0.359E+03   0.121E+02 0.200E+02 -.200E+02
   -.250E+03 0.112E+03 -.266E+03   0.250E+03 -.139E+03 0.280E+03   0.499E+00 0.269E+02 -.133E+02
   0.326E+03 -.348E+03 0.121E+03   -.345E+03 0.365E+03 -.130E+03   0.196E+02 -.171E+02 0.901E+01
   0.173E+03 -.381E+03 0.755E+02   -.179E+03 0.403E+03 -.787E+02   0.614E+01 -.214E+02 0.316E+01
   0.517E+02 0.147E+03 -.172E+03   -.417E+02 -.144E+03 0.169E+03   -.101E+02 -.287E+01 0.380E+01
   -.130E+03 -.543E+02 -.201E+03   0.129E+03 0.527E+02 0.197E+03   0.166E+01 0.158E+01 0.407E+01
   0.842E+02 0.147E+03 -.397E+02   -.842E+02 -.138E+03 0.132E+02   -.281E-01 -.904E+01 0.265E+02
   0.293E+03 0.201E+03 -.112E+03   -.315E+03 -.214E+03 0.908E+02   0.219E+02 0.131E+02 0.215E+02
   -.315E+03 -.279E+02 -.776E+02   0.333E+03 0.342E+02 0.525E+02   -.182E+02 -.636E+01 0.251E+02
   -.353E+03 -.332E+02 -.184E+02   0.370E+03 0.470E+02 -.103E+02   -.169E+02 -.138E+02 0.288E+02
   0.115E+03 -.354E+03 -.617E+02   -.121E+03 0.376E+03 0.367E+02   0.629E+01 -.230E+02 0.252E+02
   0.318E+03 0.585E+01 0.436E+02   -.335E+03 -.162E+02 -.160E+02   0.172E+02 0.104E+02 -.278E+02
   0.171E+02 0.165E+03 0.619E+02   -.156E+02 -.171E+03 -.332E+02   -.145E+01 0.620E+01 -.287E+02
   0.346E+03 0.742E+02 0.204E+03   -.365E+03 -.869E+02 -.201E+03   0.192E+02 0.127E+02 -.294E+01
   0.280E+03 0.386E+02 -.364E+00   -.308E+03 -.501E+02 -.302E+01   0.278E+02 0.116E+02 0.338E+01
   -.302E+03 0.357E+03 -.976E+02   0.317E+03 -.377E+03 0.105E+03   -.147E+02 0.191E+02 -.770E+01
   -.159E+03 0.490E+03 -.386E+02   0.164E+03 -.515E+03 0.442E+02   -.492E+01 0.246E+02 -.564E+01
   -.183E+03 -.191E+03 0.744E+02   0.192E+03 0.192E+03 -.485E+02   -.953E+01 -.893E+00 -.259E+02
   -.238E+03 -.233E+03 0.466E+02   0.257E+03 0.248E+03 -.262E+02   -.186E+02 -.148E+02 -.204E+02
   0.455E+02 0.550E+01 -.897E+02   -.554E+02 -.183E+02 0.929E+02   0.100E+02 0.129E+02 -.314E+01
 -----------------------------------------------------------------------------------------------
   -.642E+01 0.194E+01 0.681E+01   0.881E-12 0.512E-12 -.284E-12   0.640E+01 -.179E+01 -.664E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.67067      3.93527      9.60742        -0.079687      0.001249      0.169928
     -1.31252      5.17593      7.50538         0.030574     -0.021767      0.122704
     12.14693      2.97386      1.36547        -0.005283      0.014756      0.020806
      3.16611      7.77884      7.76757        -0.046808     -0.020989      0.028642
      4.00819      3.91265      6.09700        -0.039235     -0.023200      0.009616
     -1.28838     10.36609     10.58742        -0.017616      0.006524      0.012287
      8.40192      6.69893      3.08378         0.018296      0.024341      0.002389
      8.38355      1.53401      3.08753         0.019719     -0.060688     -0.016134
      8.56403      9.03802     12.57014        -0.009142     -0.002640      0.002853
     -3.79378     11.40970     12.39636        -0.003122      0.006605     -0.029253
      5.50767      8.83828     12.39283        -0.057179     -0.002815     -0.047294
      8.51947      9.30725      1.71668        -0.008760     -0.013484      0.001854
      1.61412      2.85530      1.43034         0.004245      0.025097      0.071926
     -1.40267      2.56764     12.18180        -0.023702     -0.010491     -0.002896
      9.87006      4.22659      3.19351         0.004080      0.008139     -0.001069
      5.43688      1.51375      2.87302         0.025638      0.023846     -0.012342
      1.56679      5.10473     10.81737        -0.008618      0.018981     -0.019988
      8.61710      1.29116      6.10748         0.044723     -0.007702      0.000649
     -1.24579     10.49174      7.50691         0.018530      0.001282      0.037507
      5.46937      6.86501      3.17653        -0.001369      0.056817     -0.019355
      1.71282     10.52136     10.81478         0.001705      0.040090      0.016810
     -2.76429      7.82250     10.54745         0.018255     -0.017272      0.015826
      8.55542      6.47646      6.24141        -0.035841      0.008573     -0.007431
     -1.46312      5.06788     10.65079        -0.010478     -0.020372     -0.004396
      5.57896      1.43555      6.10766        -0.021778      0.007991     -0.018625
      5.58398      6.59438      6.33182        -0.063417      0.022545      0.007796
     -2.85108      7.75608      7.37257        -0.032592     -0.028991      0.022207
      3.81206      4.14920      3.02283         0.044115      0.020559      0.024118
      3.09811      7.75892     10.94425        -0.031818      0.018089      0.039996
     10.17853      4.03063      6.31378        -0.005501     -0.009367     -0.028805
      2.98768      0.14861      1.74624        -0.085221      0.010933     -0.069302
      1.65303      5.23076      7.56185        -0.058480     -0.001728      0.026966
      1.86984     10.40983      7.59790        -0.036484      0.030284     -0.008802
      1.83536      2.52639     12.23008        -0.047818     -0.016403     -0.114706
      5.29625      9.37120      1.56458        -0.025229     -0.028571      0.034636
      4.18836     11.67484     12.10411         0.066466      0.014559      0.025616
     10.79147      0.34697      1.36284        -0.029975      0.050455     -0.042914
     12.02732      1.21596      1.35939         0.004217     -0.010425      0.010900
     -1.30863      8.73562     10.43304        -0.013541     -0.002399      0.012124
     -0.08788      5.27502     11.28092         0.042095     -0.001051      0.018952
     -1.83201      6.58649      6.93088        -0.018336      0.054096     -0.023510
      2.11273      6.65574      7.14999         0.044075      0.018563     -0.014060
      6.97005      1.69486      6.67420         0.021368     -0.012074     -0.004046
      4.98686     10.43377     11.81728         0.004235     -0.000108     -0.007829
      6.73254      9.76567      1.68528         0.020990     -0.005312     -0.003670
     -5.21667     10.45291     12.44375        -0.022721     -0.006117     -0.000567
      8.55788      3.09717      3.28694         0.024349      0.039239      0.004121
      5.06785      5.11144      6.35303         0.030868      0.058823      0.025229
      4.79025      3.13065      2.47584        -0.021942      0.000991     -0.002575
      2.33279      8.97347     11.39686         0.019347     -0.045076     -0.004344
      0.46226     10.10869      7.12798         0.000956      0.004000     -0.016870
      9.27013      5.04468      7.01395         0.011160      0.014249      0.004395
      0.31779      2.42090     12.06286        -0.000522      0.023804      0.022785
      2.10965      1.35379      2.13151         0.009680      0.035422     -0.016318
      6.92482      6.53175      2.40371         0.009293     -0.015408     -0.015184
     11.20142      3.39210      2.53488         0.043136     -0.020866     -0.023899
     -2.47285     10.83343     11.52437         0.026923     -0.019071     -0.037836
     -1.95707      3.65828     10.90919         0.006244      0.001565     -0.003749
     -2.13831      3.89271      6.99373        -0.021752     -0.003783     -0.004261
      4.64720      7.37091      7.30949         0.070813     -0.002812     -0.049528
      5.01644      0.09537      6.51451        -0.014684      0.015404     -0.007613
      4.52965      7.74910     11.40108         0.002226      0.012016     -0.006749
      4.78708      8.38644      2.59917         0.006416      0.019713     -0.025617
      4.29790      0.26486      2.53797         0.084785     -0.001748      0.041903
     -4.08506      7.60135      6.50062         0.017624     -0.039058      0.028031
      2.33542      3.65763     11.29481         0.030488      0.001665      0.015305
      2.45740      4.09794      2.36899        -0.022929     -0.036008     -0.044650
      2.85439     11.71611     11.40793        -0.043090     -0.012903     -0.037145
      8.79152      8.25445      3.03842         0.007254     -0.009991      0.015270
      2.47274     11.64057      6.96995         0.000956      0.009943     -0.017353
      2.59769      4.21690      6.90156         0.013656     -0.042839     -0.022296
     -4.13147      8.27767     11.38715         0.014461     -0.006062     -0.019001
      9.59142      0.92758      2.03808         0.001736     -0.002060      0.007414
     -0.05274      3.06515      1.56586         0.009138     -0.010139     -0.000073
      0.12722     10.83975     11.21371        -0.012632     -0.008330     -0.003476
     -2.42820      6.12910     11.04702        -0.010214      0.044007     -0.005726
      0.25629      5.00300      6.95291         0.011521      0.015880      0.029304
      2.76933      9.18578      7.10839         0.003040     -0.018512      0.000870
      4.60586      2.55026      6.71994         0.017034     -0.005482      0.011504
      7.10441      8.43955     12.20357         0.027947     -0.005640     -0.011619
      4.42542     10.69986      1.93459        -0.002087     -0.026628      0.003151
      2.50617      1.26481     11.77912         0.018562     -0.021070     -0.004797
      9.50291      5.71904      2.45744         0.019093     -0.004570     -0.020721
      6.93462      6.66618      6.97508         0.033522     -0.021762      0.005676
      7.02058      1.16742      2.34493        -0.025835     -0.018143     -0.038828
     -2.14118      9.04863      7.04555         0.018630      0.008162     -0.003012
      2.40811      6.49023     11.37986        -0.007818      0.008678     -0.006615
      4.32095      5.56751      2.99804        -0.036669     -0.068003      0.024424
     11.65942      1.19778     11.93293        -0.008592     -0.020158     -0.003193
     -4.41281     10.60300      2.04654         0.006373     -0.039703     -0.005327
      9.68716      2.61483      6.53064        -0.005370     -0.022207     -0.010494
     11.75193      3.27128     13.78581        -0.014717      0.005783      0.000188
     -1.42894     11.00946      9.09448         0.021482      0.002615     -0.020026
     -1.19872      5.17263      9.09628        -0.006121      0.002838     -0.123531
      3.08857      7.74176      9.35759        -0.009916      0.003239     -0.037804
      5.53316      1.66971      4.62753         0.001918     -0.007401      0.020667
      4.83709      8.96937      0.17571         0.011615     -0.002779      0.007995
      3.31965      0.20580      0.26554        -0.005673      0.004234      0.051026
     10.46638      4.40995      4.89564         0.003337      0.013728      0.021260
      5.41315      7.15377      4.95471         0.006565      0.030118      0.049216
     -3.18792      7.52639      8.81717        -0.004149     -0.000851     -0.064936
      1.64636      5.08580      9.04153        -0.016374      0.004076      0.025903
      3.56818      3.79439      4.56465         0.014052      0.000021     -0.012122
      3.77031     11.62356     13.66534         0.008547     -0.016746     -0.013845
     -4.81829      8.48389      0.09360         0.003048     -0.008000      0.027574
      8.61673      0.76511      4.48373         0.003280      0.016425     -0.020691
      2.02775     10.43650      9.09240        -0.014563     -0.013591     -0.004886
      2.20293      2.92435     13.65391         0.039879      0.028217      0.085480
      8.17931      6.21162      4.63195         0.001116      0.012142     -0.002093
 -----------------------------------------------------------------------------------
    total drift:                               -0.018948      0.158438      0.166753


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.76867945 eV

  energy  without entropy=    -1002.76867945  energy(sigma->0) =    -1002.76867945
 
 d Force = 0.3929397E-02[ 0.282E-02, 0.504E-02]  d Energy = 0.3629684E-02 0.300E-03
 d Force = 0.4161758E+01[ 0.405E+01, 0.427E+01]  d Ewald  = 0.4609464E+01-0.448E+00


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


    POTLOK:  cpu time      2.3537: real time      2.3619


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


 stress matrix after NEB project (eV)
      0.38022     -0.36668      0.08676
     -0.36790     -0.11070      0.05227
      0.08821      0.05407     -0.22975
  FORCES: max atom, RMS     0.187688    0.050940
  FORCE total and by dimension    0.531834    0.169928
  Stress total and by dimension    0.707368    0.380216


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


 writing wavefunctions
     LOOP+:  cpu time    542.2310: real time    543.7186
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    55548. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7161. kBytes
   fftplans  :       1592. kBytes
   grid      :       6477. kBytes
   one-center:        484. kBytes
   wavefun   :       9834. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     4109.140
                            User time (sec):     4070.023
                          System time (sec):       39.117
                         Elapsed time (sec):     4120.927
  
                   Maximum memory used (kb):      361984.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      5139236
                          Major page faults:            0
                 Voluntary context switches:        61489
